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	diff --git a/tools/moltemplate/LICENSE.TXT b/tools/moltemplate/LICENSE.TXT
	new file mode 100644
	index 000000000..86812ab32
	--- /dev/null
	+++ b/tools/moltemplate/LICENSE.TXT
	@@ -0,0 +1,28 @@
	+
	+Author: Andrew Jewett, Shea Group, http://www.chem.ucsb.edu/~sheagroup/
	+Copyright (c) 2012, Regents of the University of California
	+All rights reserved.
	+Redistribution and use in source and binary forms, with or without
	+modification, are permitted provided that the following conditions are met:
	+
	+ * Redistributions of source code must retain the above copyright notice,
	+ this list of conditions and the following disclaimer.
	+ * Redistributions in binary form must reproduce the above copyright notice,
	+ this list of conditions and the following disclaimer in the documentation
	+ and/or other materials provided with the distribution.
	+ * Neither the name of the University of California, Santa Barbara nor the
	+ names of its contributors may be used to endorse or promote products
	+ derived from this software without specific prior written permission.
	+
	+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
	+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
	+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
	+ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
	+LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
	+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
	+SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
	+INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
	+CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
	+ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF
	+THE POSSIBILITY OF SUCH DAMAGE.
	+
	diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT
	new file mode 100644
	index 000000000..2e73b6374
	--- /dev/null
	+++ b/tools/moltemplate/README.TXT
	@@ -0,0 +1,61 @@
	+ -- Description: --
	+
	+Moltemplate is a cross-platform text-based molecule builder for LAMMPS.
	+
	+ -- Typical usage: --
	+
	+moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] file.lt
	+
	+ -- Web page: --
	+
	+Documentation, examples, and supporting code can be downloaded at:
	+
	+ http://www.moltemplate.org
	+The most up-to-date version of moltemplate can be downloaded here.
	+(After download, you can unpack the archive using:
	+ tar xzf moltemplate_2012-3-31.tar.gz
	+The date will vary from version to version.)
	+
	+----------------------------------------------------
	+---------- INSTALLATION INSTRUCTIONS: ------------
	+----------------------------------------------------
	+
	+This directory should contain two folders:
	+ src/ <-- location of all python and bash scripts
	+ common/ <-- location of shared force fields and molecules
	+
	+The ``moltemplate.sh'' script and the python scripts that it invokes are
	+located in the ``src/'' subdirectory. You should update your PATH environment
	+variable to include this directory.
	+
	+If you do not know what a PATH environment variable is, read:
	+ http://www.linfo.org/path_env_var.html
	+(I receive this question often.)
	+
	+It is also a good idea to set your MOLTEMPLATE_PATH environment variable to
	+point to the ``common/'' subdirectory.
	+(Force fields and commonly used molecules will eventually be located here.)
	+
	+ -- Installation example ---
	+
	+Suppose the directory with this README.TXT file is located at ~/moltemplate.
	+
	+If you use the bash shell, typically you would edit your
	+~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines:
	+ export PATH="$PATH:$HOME/moltemplate/src"
	+ export MOLTEMPLATE_PATH="$HOME/moltemplate/common"
	+If you use the tcsh shell, typically you would edit your
	+~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines:
	+ setenv PATH "$PATH:$HOME/moltemplate/src"
	+ setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common"
	+
	+ -- Requirements: --
	+
	+Moltemplate requires the Bourne-shell, and a recent version of python
	+(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a
	+suitable shell environment has been installed).
	+
	+ -- License: --
	+
	+Moltemplate is available under the terms of the open-source 3-clause BSD
	+license. (See LICENSE.TXT.)
	diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/common/graphene.lt
	new file mode 100644
	index 000000000..6a177c59f
	--- /dev/null
	+++ b/tools/moltemplate/common/graphene.lt
	@@ -0,0 +1,70 @@
	+# You can use the definitions in this file to
	+# create graphene, graphite, or nanotubes.
	+
	+
	+
	+Graphene {
	+
	+ 2AtomCellAlignX {
	+
	+ # The 2AtomCellAlignX "molecule" is a minimal basis cell
	+ # for any hexagonal arrangement of atoms in 2-dimensions.
	+ # The distance between these two atoms is equal to "l", where "l" is
	+ # the length of each side of a hexegon, which I set to 1.420 Angstroms.
	+ #
	+ # l = length of each hexagonal side = 1.42 Angstroms
	+ # L = length of each hexagon = 2*l = 2.84 Angstroms
	+ # W = width of each hexagon = 2lsqrt(3)/2 = 2.4595121467478056 Angstroms
	+ #
	+ # The Lattice-cell vectors for graphene (graphite) are
	+ # (2.4595121467478, 0, 0) (aligned with X axis)
	+ # (1.2297560733739, 2.13, 0) (2.13 = 1.5*l)
	+ # ( 0 1.00, 3.35) (3.35 = distance between layers of
	+ # graphene sheets in graphite.)
	+
	+
	+ # atomID molID atomType charge x y z
	+ write("Data Atoms") {
	+ $atom:C1 $mol:... @atom:../C 0.0 -0.61487803668695 -0.355 0.0
	+ $atom:C2 $mol:... @atom:../C 0.0 0.61487803668695 0.355 0.0
	+ }
	+
	+ } # 2AtomCellAlignX
	+
	+
	+
	+
	+ # Notice that the two atoms in the unit-cell above lie in the XY plane.
	+ # (Their z-coord is zero). It's also handy to have a version of this
	+ # object which lies in the XZ plan, so we make this below.
	+
	+ 2AtomCellAlignXZ = 2AtomCellAlignX.rot(90,1,0,0)
	+
	+
	+
	+
	+ # Define properties of the Carbon-Hydrogen graphene atom
	+ write_once("Data Masses") {
	+ @atom:C 12.0
	+ }
	+
	+ write_once("In Init") {
	+ pair_style hybrid lj/charmm/coul/charmm 9.0 10.0
	+ }
	+
	+ write_once("In Settings") {
	+ # Define a group consisting of only carbon atoms in graphene molecules
	+ group Cgraphene type @atom:C
	+
	+ # i j epsilon sigma
	+ pair_coeff @atom:C @atom:C lj/charmm/coul/charmm 0.068443 3.407
	+
	+ # These Lennard-Jones parameters come from
	+ # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
	+ # Chem Phys Lett, 348:187 (2001)
	+ }
	+
	+} # Graphene
	+
	+
	+
	diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt
	new file mode 100644
	index 000000000..3bb7bca40
	--- /dev/null
	+++ b/tools/moltemplate/common/spce.lt
	@@ -0,0 +1,52 @@
	+# file "spce.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+
	+SPCE {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "SPCE" water) --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
	+ $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 200.0 1.0
	+ angle_coeff @angle:HOH harmonic 200.0 109.47
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
	+ group spce type @atom:O @atom:H
	+ fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+ }
	+
	+} # end of definition of "SPCE" water molecule type
	+
	diff --git a/tools/moltemplate/common/tip3p_attempts/README.TXT b/tools/moltemplate/common/tip3p_attempts/README.TXT
	new file mode 100644
	index 000000000..13a2626d4
	--- /dev/null
	+++ b/tools/moltemplate/common/tip3p_attempts/README.TXT
	@@ -0,0 +1,13 @@
	+This directory contains two LT files corresponding to
	+different versions of TIP3P:
	+
	+tip3pcharmm.lt # The implementation of TIP3P used by CHARMM (I think).
	+tip3p2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model
	+ # which uses long-range coulombics
	+
	+I have not tested these files so I moved them here.
	+(If you have tested these files, and they work, or if you have other comments
	+or suggestions, feel free to email me at jewett.aij at gmail dot com.)
	+
	+Andrew
	+2012-10-20
	diff --git a/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt b/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt
	new file mode 100644
	index 000000000..f04a161b3
	--- /dev/null
	+++ b/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt
	@@ -0,0 +1,88 @@
	+# file "tip3p2004.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+#
	+# I think this is the TIP3P water described in the paper by
	+# Daniel J. Price and Charles L. Brooks III
	+# J. Chem. Phys., 121(20): 10096 (2004)
	+# Specifically I think it refers to the "Model B" version of long-range TIP3P
	+# described in the 3rd-to-last column of "Table I", on p.10099.
	+
	+TIP3P2004 {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "TIP3P2004" water) --
	+ units real
	+ atom_style full
	+
	+ pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.830 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.415 0.756950327 0.00000 0.5858822766
	+ $atom:H2 $mol:. @atom:H 0.415 -0.756950327 0.00000 0.5858822766
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 450.0 0.9572
	+ angle_coeff @angle:HOH harmonic 55.0 104.52
	+
	+ #########################################################################
	+ #### There are two choices for for the O-O interactions
	+ #########################################################################
	+ #### O-O nonbonded interactions
	+ # For the 1983 Jorgensen version of TIP3P use:
	+ # pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507
	+ # For the 2004 Price & Brooks version of TIP3P use:
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.102 3.188
	+ #########################################################################
	+ #### There are three choices for for the O-H and H-H interactions
	+ #########################################################################
	+ #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000
	+ pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic
	+ #########################################################################
	+ #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
	+ #### If you want to use this, uncomment the following two lines:
	+ # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000
	+ # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric
	+ #########################################################################
	+ #### 3) The original Jorgensen 1983 parameterization has no OH or HH
	+ # lennard-jones interactions. For this behavior, uncomment these lines:
	+ # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000
	+ # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753
	+ #########################################################################
	+
	+ # Define a group for the tip3p water molecules:
	+ group tip3p type @atom:O @atom:H
	+
	+ # Optional: Constrain the angles and distances.
	+ # (Most implementations use this, but it is optional.)
	+ fix fSHAKE tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+
	+ }
	+
	+} # "TIP3P2004" water molecule type
	+
	diff --git a/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt b/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt
	new file mode 100644
	index 000000000..80ea280fa
	--- /dev/null
	+++ b/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt
	@@ -0,0 +1,91 @@
	+# file "tip3p_charmm.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+#
	+# I think this is the TIP3P water model used by CHARMM (and probably AMBER)
	+# It is (mostly) based on this paper:
	+# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983)
	+
	+TIP3Pcharmm {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "TIP3Pcharmm" water) --
	+ units real
	+ atom_style full
	+
	+ # I'm not sure exactly which cutoffs distances are traditionally used in
	+ # the TIP3P water model used by CHARMM.
	+ # (See the Price JCP 2004 paper for a review.)
	+ # pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5
	+ # Try this instead:
	+ pair_style hybrid lj/charmm/coul/charmm 10.0 10.5 10.0 10.5
	+
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766
	+ $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 450.0 0.9572
	+ angle_coeff @angle:HOH harmonic 55.0 104.52
	+
	+ #########################################################################
	+ #### There are two choices for for the O-O interactions
	+ #########################################################################
	+ #### O-O nonbonded interactions
	+ # For the 1983 Jorgensen version of TIP3P use:
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507
	+ # For the 2004 Price & Brooks version of TIP3P use:
	+ # pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.102 3.188
	+ #########################################################################
	+ #### There are three choices for for the O-H and H-H interactions
	+ #########################################################################
	+ #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000
	+ pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic
	+ #########################################################################
	+ #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter,
	+ #### If you want to use this, uncomment the following two lines:
	+ # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000
	+ # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric
	+ #########################################################################
	+ #### 3) The original Jorgensen 1983 parameterization has no OH or HH
	+ # lennard-jones interactions. For this behavior, uncomment these lines:
	+ # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000
	+ # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753
	+ #########################################################################
	+
	+ # Define a group for the tip3p water molecules:
	+ group tip3p type @atom:O @atom:H
	+
	+ # Optional: Constrain the angles and distances.
	+ # (Most implementations use this, but it is optional.)
	+ fix fSHAKE tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+
	+ }
	+
	+} # "TIP3Pcharmm" water molecule type
	+
	diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt
	new file mode 100644
	index 000000000..9bcc80cb1
	--- /dev/null
	+++ b/tools/moltemplate/common/trappe1998.lt
	@@ -0,0 +1,50 @@
	+# This file stores complete LAMMPS data for the TraPPE model of saturated
	+# hydrocarbon chains. In this "united-atom" model, each methyl group is
	+# represented by a single atom. Forces between "atoms" are taken from the
	+# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
	+
	+TraPPE {
	+
	+ write_once("In Init") {
	+ # -- Default styles for "TraPPE" --
	+ units real
	+ atom_style full
	+ # (Hybrid force field styles were used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid opls
	+ improper_style none
	+ pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 0.0
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:CH2 14.1707
	+ @atom:CH3 15.2507
	+ @atom:CH4 16.3307
	+ }
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
	+ }
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
	+ }
	+
	+ write_once("In Settings") {
	+ pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
	+ pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
	+ pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
	+ bond_coeff @bond:saturated harmonic 120.0 1.54
	+ angle_coeff @angle:backbone harmonic 62.0022 114
	+ dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
	+ }
	+
	+ write_once("In Settings") {
	+ group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
	+ }
	+
	+} # class TraPPE
	+
	diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt
	new file mode 100644
	index 000000000..4728623c2
	--- /dev/null
	+++ b/tools/moltemplate/common/watmw.lt
	@@ -0,0 +1,33 @@
	+# This file stores LAMMPS data for the "mW" water model.
	+# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
	+#
	+# In this model, each water molecule is represented by a single "mW" particle.
	+# These particles interact with their neighbors via 3-body Stillinger-Weber
	+# forces whose parameters are tuned to mimic directional hydrogen-bonding
	+# in liquid water (as well as hexagonal ice, type II ice, and
	+# low-density super-cooled liquid/amorphous water phases).
	+
	+WatMW {
	+ write("Data Atoms") {
	+ $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:mW 18.02
	+ }
	+
	+ write_once("system.in.sw") {
	+ mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
	+ }
	+
	+ write_once("In Init") {
	+ # -- Default styles for "WatMW" --
	+ units real
	+ pair_style sw
	+ }
	+
	+ write_once("In Settings") {
	+ group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group)
	+ }
	+
	+} # WatMW
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT
	new file mode 100644
	index 000000000..0aeed79a5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT
	@@ -0,0 +1,56 @@
	+ This example shows how to put a protein (inclusion) in a
	+ lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
	+ The DPPC lipid model is described here:
	+ G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+ Physical Review E, Vol 72, 011915 (2005)
	+ (The new DLPC model is a truncated version of DPPC.)
	+ The protein model is described here:
	+ G. Bellesia, AI Jewett, and J-E Shea,
	+ Protein Science, Vol19 141-154 (2010)
	+
	+Note:
	+ This example may require additional features to be added to LAMMPS.
	+If LAMMPS complains about an "Invalid pair_style", then copy the code
	+in the "additional_lammps_code" directory into your LAMMPS "src" directory
	+and recompile LAMMPS.
	+
	+----- Details --------
	+
	+This example contains a coarse-grained model of a 4-helix bundle protein
	+inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
	+
	+ -- Protein Model: --
	+
	+The coarse-grained protein is described in:
	+ G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
	+Here we use the "AUF2" model described in that paper.
	+(The hydrophobic beads face outwards.)
	+
	+ -- Memebrane Model: --
	+
	+The DPPC lipid bilayer described in:
	+ G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+ Physical Review E, Vol 72, 011915 (2005)
	+and:
	+ M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
	+ J. Chem. Phys. 135, 244701 (2011)
	+
	+As in Watson(JCP 2011), rigid bond-length constraints
	+have been replaced by harmonic bonds.
	+
	+A truncated version of this lipid (named "DLPC") has also been added.
	+Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
	+parameterized to reproduce the correct behavior in a lipid bilayer mixture.
	+
	+
	+
	+-------------
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh
	new file mode 100755
	index 000000000..18d5b65b6
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh
	@@ -0,0 +1,33 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_setup.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_setup.sh
	new file mode 100755
	index 000000000..4414a4a4b
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -f table_int.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.txt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg
	new file mode 100644
	index 000000000..246ee5462
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..78f8e6b84
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,2611 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 1685 !NATOM
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	+ 1527 1528 1529 1528 1529 1530 1531 1532 1533
	+ 1532 1533 1534 1533 1534 1535 1536 1537 1538
	+ 1537 1538 1539 1540 1541 1542 1541 1542 1543
	+ 1542 1543 1544 1545 1546 1547 1546 1547 1548
	+ 1547 1548 1549 1550 1551 1552 1551 1552 1553
	+ 1554 1555 1556 1555 1556 1557 1556 1557 1558
	+ 1559 1560 1561 1560 1561 1562 1561 1562 1563
	+ 1564 1565 1566 1565 1566 1567 1566 1567 1568
	+ 1569 1570 1571 1570 1571 1572 1573 1574 1575
	+ 1574 1575 1576 1575 1576 1577 1578 1579 1580
	+ 1579 1580 1581 1580 1581 1582 1583 1584 1585
	+ 1584 1585 1586 1587 1588 1589 1588 1589 1590
	+ 1591 1592 1593 1592 1593 1594 1595 1596 1597
	+ 1596 1597 1598 1599 1600 1601 1600 1601 1602
	+ 1601 1602 1603 1604 1605 1606 1605 1606 1607
	+ 1608 1609 1610 1609 1610 1611 1610 1611 1612
	+
	+ 70 !NPHI: dihedrals
	+ 1616 1617 1618 1619 1620 1621 1622 1623
	+ 1624 1625 1626 1627 1632 1633 1634 1635
	+ 1636 1637 1638 1639 1640 1641 1642 1643
	+ 1648 1649 1650 1651 1652 1653 1654 1655
	+ 1656 1657 1658 1659 1664 1665 1666 1667
	+ 1668 1669 1670 1671 1672 1673 1674 1675
	+ 1614 1615 1616 1617 1618 1619 1620 1621
	+ 1622 1623 1624 1625 1630 1631 1632 1633
	+ 1634 1635 1636 1637 1638 1639 1640 1641
	+ 1646 1647 1648 1649 1650 1651 1652 1653
	+ 1654 1655 1656 1657 1662 1663 1664 1665
	+ 1666 1667 1668 1669 1670 1671 1672 1673
	+ 1613 1614 1615 1616 1617 1618 1619 1620
	+ 1615 1616 1617 1618 1621 1622 1623 1624
	+ 1619 1620 1621 1622 1625 1626 1627 1628
	+ 1623 1624 1625 1626 1629 1630 1631 1632
	+ 1633 1634 1635 1636 1631 1632 1633 1634
	+ 1637 1638 1639 1640 1635 1636 1637 1638
	+ 1641 1642 1643 1644 1639 1640 1641 1642
	+ 1645 1646 1647 1648 1649 1650 1651 1652
	+ 1647 1648 1649 1650 1653 1654 1655 1656
	+ 1651 1652 1653 1654 1657 1658 1659 1660
	+ 1655 1656 1657 1658 1661 1662 1663 1664
	+ 1665 1666 1667 1668 1663 1664 1665 1666
	+ 1669 1670 1671 1672 1667 1668 1669 1670
	+ 1673 1674 1675 1676 1671 1672 1673 1674
	+ 1626 1627 1628 1677 1642 1643 1644 1679
	+ 1658 1659 1660 1683 1674 1675 1676 1685
	+ 1680 1645 1646 1647 1682 1629 1630 1631
	+ 1646 1645 1680 1681 1630 1629 1682 1681
	+ 1680 1681 1682 1629 1645 1680 1681 1682
	+ 1677 1678 1679 1644 1628 1677 1678 1679
	+ 1683 1684 1685 1676 1660 1683 1684 1685
	+ 1627 1628 1677 1678 1643 1644 1679 1678
	+ 1659 1660 1683 1684 1675 1676 1685 1684
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_LR.jpg
	new file mode 100644
	index 000000000..fdbb446ee
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg
	new file mode 100644
	index 000000000..142f3f706
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg
	new file mode 100644
	index 000000000..5d4b15b29
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg
	new file mode 100644
	index 000000000..285389039
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt
	new file mode 100644
	index 000000000..824fd9659
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt
	@@ -0,0 +1,237 @@
	+# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
	+# G. Bellesia, AI Jewett, and J-E Shea,
	+# Protein Science, Vol19 141-154 (2010)
	+#
	+# Strategy:
	+#
	+#1) First I'll define some building blocks (A16, B16, T3)
	+# which are helices, sheets and turns of a predetermined length)
	+#
	+#2) Then I'll copy and paste them together to build
	+# a 4-helix bundle (or a 4-strand beta-barrel).
	+# This approach is optional. If your protein has helices which are not
	+# identical, you should probably just include all 4 helices in a single
	+# "Data Atoms" section and don't try to subdivide the protein into pieces.)
	+
	+
	+
	+1beadProtSci2010 { # <-- enclose definitions in a namespace for portability
	+
	+ # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
	+
	+ A16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0
	+ $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6
	+ $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2
	+ $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8
	+ $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4
	+ $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0
	+ $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6
	+ $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2
	+ $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8
	+ $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4
	+ $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0
	+ $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6
	+ $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2
	+ $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8
	+ $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4
	+ $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # A16
	+
	+
	+ T3 { # T3 is a "turn" region consisting of 3 beads
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0
	+ $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44
	+ $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ }
	+
	+ } # T3
	+
	+
	+ # ----- Now build a larger molecule using A16 and T3 -------
	+
	+ # Create a 4-Helix bundle.
	+ # In this version, the hydrophobic beads are poing outward.
	+ # I oriented them this way because I want to place this protein in a membrane.
	+ # (There is another file in this directory containing alternate version
	+ # of this same molecule with the hydrophobic beads pointing inward.)
	+
	+ 4HelixInsideOut {
	+ helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
	+ helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
	+ helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
	+ helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
	+ turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
	+ turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+
	+ } # 4HelixInsideOut
	+
	+ # -------------- Force-Field Parameters ------------
	+
	+ # Units and force-field styles for this protein model
	+ # (These can be overridden later.)
	+
	+ write_once("In Init") {
	+ units real
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid class2
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+ # --- Distance Units ---
	+ # In this version of the model, sigma (the bond-length
	+ # and particle diameter) is rounded to 6.0 Angstroms.
	+ #
	+ # --- Energy & Temperature Units ---
	+ # In this protein model, "epsilon" represents the free energy
	+ # bonus for bringing two hydrophobic amino acids together.
	+ # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
	+ # This value was chosen so that a temperature of 300 Kelvin lies at
	+ # 0.33 epsilon, which is the unfolding temperature of the marginally stable
	+ # "ASF1" protein model from the Bellesia et al 2010 paper.
	+ # This choice insures that both the "ASF1" model from that paper,
	+ # as well as the much more stable "AUF2" protein we use here (which
	+ # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
	+ # in the bulk at least. (However it's not clear that these energy
	+ # parameters will work well for a protein in membrane. Perhaps I'll
	+ # run some tests and fine tune these parameters for this scenario.)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ # Override any pair_coeff and bond_coeff
	+ # statements from the 1beadProteSci2010 model
	+ # (Because the energies &distances in that model
	+ # were in the wrong units.)
	+ pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
	+ pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ }
	+
	+ # The exact value of the bond_coeff does not matter too much as long as
	+ # it is "stiff enough". Here I use a softer bond spring than the one
	+ # used in the paper so that I can increase the time step.
	+ # I also use a relatively soft spring to constrain the bond angles.
	+
	+ # bond_coeff bondType bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 6.0
	+ }
	+
	+
	+ # angleType atomtypes1 2 3 bondtypes1 2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # angle_coeff angleType anglestylename k theta0
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 100.0 105.0
	+ }
	+
	+
	+ # dihedralType atomtypes1 2 3 4 bondtypes1 2 3
	+
	+ write_once("Data Dihedrals By Type") {
	+ # For a chain of sH and sL atoms, use the @dihedral:delta65_0
	+ # parameters. (This corresponds to the "AUF2" model from the
	+ # Bellesia et. al 2010 paper. Note: If you want the "AF" model,
	+ # then change this to "delta60_0".)
	+
	+ @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * *
	+
	+ # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
	+ @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * *
	+ }
	+
	+ write_once("In Settings") {
	+ dihedral_coeff @dihedral:delta60_0 class2 2.167862 120.0 0 0 2.167862 180.0
	+ dihedral_coeff @dihedral:delta65_0 class2 2.167862 115.0 0 0 2.167862 180.0
	+ dihedral_coeff @dihedral:turn class2 0 0 0 0 0.361310 180.0
	+ # Note: 2.167862=1.2epsilon and 0.361310=0.2epsilon.
	+
	+ # All of the cross-terms (for the class2 force-field) are zero (see docs):
	+ dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0
	+ dihedral_coeff @dihedral:delta65_0 class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:delta65_0 class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta65_0 class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta65_0 class2 aat 0 0 0
	+ dihedral_coeff @dihedral:delta65_0 class2 bb13 0 0 0
	+ dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 aat 0 0 0
	+ dihedral_coeff @dihedral:turn class2 bb13 0 0 0
	+ }
	+
	+
	+ # --- Mass Units ---
	+ # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down):
	+ write_once("Data Masses") {
	+ @atom:1beadProtSci2010/sH 100.0
	+ @atom:1beadProtSci2010/sL 100.0
	+ @atom:1beadProtSci2010/tN 100.0
	+ }
	+
	+} # 1beadProtSci2010 (namespace)
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
	new file mode 100644
	index 000000000..a04db1f62
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
	@@ -0,0 +1,208 @@
	+### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ##
	+### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
	+#
	+# This file defines a family of coarse-grained protein models used in:
	+# G. Bellesia, AI Jewett, and J-E Shea,
	+# Protein Science, Vol19 141-154 (2010)
	+#
	+# Strategy:
	+#
	+#1) First I'll define some building blocks (A16, B16, T3)
	+# which are helices, sheets and turns of a predetermined length)
	+
	+import "1beadProtSci2010.lt"
	+
	+# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
	+#
	+#2) Then I'll copy and paste them together to build
	+# a 4-helix bundle or a 4-strand beta-barrel.
	+
	+
	+1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier
	+ # This way we don't have to start from scratch. We can
	+ # use all the atom types and angle settings defined earlier
	+
	+ # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
	+
	+ B16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0
	+ $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8
	+ $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6
	+ $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4
	+ $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2
	+ $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0
	+ $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8
	+ $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6
	+ $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4
	+ $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2
	+ $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0
	+ $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8
	+ $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6
	+ $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4
	+ $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2
	+ $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # B16
	+
	+
	+
	+ # ----- Now build larger molecules using B16 and T3 -------
	+
	+
	+ 4SheetBarrel {
	+ sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
	+ sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
	+ sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
	+ sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
	+ turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+ # Below I define several alternate conformations of the"4HelixBundleInsideOut"
	+ # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however.
	+
	+ 4HelixBundle {
	+ helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
	+ helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8)
	+ helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
	+ helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+
	+ turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2)
	+ turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
	+ turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
	+
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+
	+ } # 4HelixBundle
	+
	+
	+
	+
	+ # --- alternate conformations (same molecule) ----
	+
	+ # In the following version, the helices are oriented in a similar way,
	+ # but they are separated a little further away from eachother.
	+
	+ 4HelixBundleLoose {
	+
	+ helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
	+ helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
	+ helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
	+ helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
	+ turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+ # In following version, the helices are oriented in a similar way,
	+ # but they are separated a little further away from eachother.
	+
	+ 4HelixInsideOutLoose {
	+ helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
	+ helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
	+ helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
	+ helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
	+ turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
	+ turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+
	+ } # 4HelixInsideOutLoose
	+
	+
	+
	+
	+ # In the following version, the 4 helices are arranged next to each other,
	+ # side-by-side, in a planar conformation (instead of a compact bundle).
	+
	+ 4HelixPlanar {
	+ helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0)
	+ helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
	+ helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
	+ helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8)
	+ turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
	+ turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+
	+ } # 4HelixPlanar
	+
	+} # 1beadProtSci2010 (namespace)
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt
	new file mode 100644
	index 000000000..bb9a732c1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt
	@@ -0,0 +1,186 @@
	+# Note:
	+#
	+# This example may require additional features to be added to LAMMPS.
	+# If LAMMPS complains about an "Invalid pair_style", then copy the code
	+# in the "additional_lammps_code" directory into your LAMMPS "src" directory
	+# and recompile LAMMPS.
	+#
	+# -------- Description --------
	+#
	+# This example contains an implementation of the DPPC lipid bilayer described in
	+# G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+# Physical Review E, Vol 72, 011915 (2005)
	+# and:
	+# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
	+# J. Chem. Phys. 135, 244701 (2011)
	+#
	+# As in Watson(JCP 2011), rigid bond-length constraints have been replaced
	+# by harmonic bonds.
	+#
	+# A truncated version of this lipid (named "DLPC") has also been added.
	+# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
	+# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
	+
	+
	+
	+CGLipidBr2005 {
	+
	+
	+ write_once("In Init") {
	+ # -- Default styles for "CGLipidBr2005" --
	+ units real
	+ atom_style full
	+ # (Hybrid force field styles were used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid cosine/delta
	+ dihedral_style none
	+ improper_style none
	+ pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
	+
	+ # Unfortunately, using both lj/charmm and "table" pair styles in the same
	+ # simulation seems to be very inneficient. (The simulation is twice as slow
	+ # as using only the "lj/charmm" pair styles for every pairwise interaction,
	+ # ...and about 25% slower than using "table" for every pairwise interaction.
	+ # However the lennard-jones pair styles support mixing, so we use them to
	+ # make it easier to run these molecules with other molecules which don't use
	+ # pair_table. I felt that portability was worth the extra 25% slow down.)
	+
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds"
	+
	+ # Optional: The "multi" style could be useful to efficiently simulate
	+ # particles different sizes together. The tabular potential has range
	+ # 22.5 Angstoms, but the Lennard-Jones forces have range of only
	+ # 15.0 Angstroms.
	+
	+ neighbor 2.0 multi
	+ communicate multi
	+ }
	+
	+
	+ # Particles shared by all lipid types
	+ write_once("Data Masses") {
	+ @atom:int 200.0
	+ @atom:tail 200.0
	+ @atom:head 200.0 #<- Default "head" type. We will override it later
	+ }
	+
	+
	+
	+ # All force-field parameters appear in the "In Settings" section,
	+ # which is later included in the LAMMPS input script.
	+ # These force-field parameters are shared between all lipids by default.
	+ # These can be customized and overridden for specific lipid types later.
	+
	+
	+ # The "epsilon" parameter in their model is approximately 2.75 kJ/mole
	+ # ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
	+ # The "sigma" parameter corresponds to 7.5 angstroms.
	+
	+ write_once("In Settings") {
	+ # -- Default settings/parameters for "CGLipidBr2005" --
	+ # (Hybrid bond & angle styles were used for portability.)
	+
	+ # As in Watson(JCP 2011), rigid bond-length constraints
	+ # have been replaced by harmonic bonds.
	+ # The k_theta parameter should lie in between 5epsilon and 10epsilon.
	+ bond_coeff @bond:backbone harmonic 116.847 7.5 #<--25000eps/sig^2
	+ }
	+
	+ write_once("In Settings") {
	+ #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps
	+ angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps
	+ }
	+
	+ write_once("In Settings") {
	+
	+ # The interaction of "atom:int" with other "atom:int" atoms is given by
	+ # epsilon(0.4(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at
	+ # r=3*sigma. This was implemented using pair_style table.
	+ # Unfortunately, mixing lj/charmm and "table" pair styles in the same
	+ # simulation is very inneficient.
	+
	+ pair_coeff @atom:int @atom:int table table_int.dat INT
	+
	+ # The interaction of tail beads with eachother is given by the formula below
	+ # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
	+ # epsilon(0.4(sigma/r)^12 - 1.0*(sigma/r)^6),
	+ pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
	+ pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
	+
	+ # The interaction of head beads which all other beads is given by:
	+ # epsilon(0.4(sigma/r)^12 - 0.0*(sigma/r)^6),
	+
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+
	+
	+ } # write_once("In Settings")
	+ # Note: I divided epsilon by 4 to get "0.1643" because we are using the
	+ # "es4k4l" coeffstyle, corresponding to U(r)=eps(4K(s/r)^12 + 4L(s/r)^6)
	+ # The es4k4l coeffstyle is popular. Using this convention makes it easier
	+ # to mix this coarse-grained lipid model with other molecular models.
	+
	+
	+ DPPC {
	+ write("Data Atoms") {
	+ $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # custom "head" atom
	+ $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25
	+ $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75
	+ $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25
	+ $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75
	+ }
	+ write("Data Bonds") {
	+ $bond:b1 @bond:../backbone $atom:h $atom:i
	+ $bond:b2 @bond:../backbone $atom:i $atom:t1
	+ $bond:b3 @bond:../backbone $atom:t1 $atom:t2
	+ $bond:b4 @bond:../backbone $atom:t2 $atom:t3
	+ }
	+ write("Data Angles") {
	+ $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1
	+ $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2
	+ $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3
	+ }
	+
	+ # Define properties of the local (lipid-specific) atom:head type atom:
	+ write_once("Data Masses") {
	+ @atom:head 200.0
	+ }
	+ write_once("In Settings") {
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ }
	+
	+ } #DPPC
	+
	+
	+ DLPC {
	+ write("Data Atoms") {
	+ $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # custom "head" atom
	+ $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50
	+ $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00
	+ $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50
	+ }
	+ write("Data Bonds") {
	+ $bond:b1 @bond:../backbone $atom:h $atom:i
	+ $bond:b2 @bond:../backbone $atom:i $atom:t1
	+ $bond:b3 @bond:../backbone $atom:t1 $atom:t2
	+ }
	+ write("Data Angles") {
	+ $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1
	+ $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2
	+ }
	+ # Define properties of the local (lipid-specific) atom:head type atom:
	+ write_once("Data Masses") {
	+ @atom:head 200.0
	+ }
	+ write_once("In Settings") {
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ }
	+ } #DLPC
	+
	+
	+
	+} # CGLipidBr2005
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
	new file mode 100755
	index 000000000..ae4160531
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
	@@ -0,0 +1,34 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between "INT" atoms
	+# in the lipid membrane model described in
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# The energy of this interaction U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
	+
	+# The previous version included the repulsive core term
	+def U(r, eps, sigma):
	+ return eps* (0.4pow((sigma/r),12) - 3.0sigmasigma/(rr))
	+def F(r, eps, sigma):
	+ return eps(120.4pow((sigma/r),13)/sigma - 23.0sigmasigma/(rrr))
	+# We don't want to do that. Instead compute the core repulsion using a
	+# different pair_style and add the attractive term on top of it using the table.
	+# This way it the core repulsion acts as a default interaction with other atom
	+# types (using the new repulsive mixing rules).
	+
	+epsilon = 2.75/4.184 # kCal/mole
	+sigma = 7.5
	+Rmin = 2.6
	+Rmax = 22.6
	+rcut = 22.5
	+N = 1001
	+
	+for i in range(0,N):
	+ r = Rmin + i*(Rmax-Rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
	+ F_r = F(r, epsilon, sigma)
	+ if r > rcut:
	+ U_r = 0.0
	+ F_r = 0.0
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
	new file mode 100755
	index 000000000..48f199074
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
	@@ -0,0 +1,70 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between "INT" atoms
	+# in the lipid membrane model described in
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# The energy of this interaction U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+# I realized later this is not what we want because although energy is conserved
	+# all enrgies are shifted with respect to energies used in the Brannigan paper
	+# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
	+# (So don't use this.)
	+
	+# Calculate and print a
	+
	+def S(r, rc1, rc2, derivative=False):
	+ """
	+ Calculate the switching function S(r) which decays continuously
	+ between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
	+ S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2r^2 - 3rc1^2) / (rc2^2-rc1^2)^3
	+ I'm using the same smoothing/switching cutoff function used by the CHARMM
	+ force-fields. (I'm even using the same code to implement it, taken
	+ from lammps charmm/coul/charmm pair style, rewritten in python.)
	+
	+ """
	+ assert(rc2>rc1)
	+ rsq = r*r
	+ rc1sq = rc1*rc1
	+ rc2sq = rc2*rc2
	+ denom_lj_inv = (1.0 / ((rc2sq-rc1sq)*
	+ (rc2sq-rc1sq)*
	+ (rc2sq-rc1sq)))
	+ if rsq > rc2sq:
	+ return 0.0
	+ elif rsq < rc1sq:
	+ if derivative:
	+ return 0.0
	+ else:
	+ return 1.0
	+ else:
	+ rc2sq_minus_rsq = (rc2sq - rsq)
	+ rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
	+ if derivative:
	+ return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
	+ else:
	+ return (rc2sq_minus_rsq_sq *
	+ (rc2sq + 2.0rsq - 3.0rc1sq) * denom_lj_inv)
	+
	+
	+def U(r, eps, sigma):
	+ return eps* (0.4pow((sigma/r),12) - 3.0sigmasigma/(rr))
	+
	+def F(r, eps, sigma):
	+ return eps(120.4pow((sigma/r),13)/sigma - 23.0sigmasigma/(rrr))
	+
	+epsilon = 2.75/4.184 # kCal/mole
	+sigma = 7.5
	+Rmin = 2.6
	+Rmax = 22.6
	+Rc1 = 22.0
	+Rc2 = 22.5
	+N = 1001
	+
	+for i in range(0,N):
	+ r = Rmin + i*(Rmax-Rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma)
	+ F_r = F(r, epsilon, sigma)
	+ # Multiply U(r) & F(r) by the smoothing/switch function
	+ U_r = U_r * S(r, Rc1, Rc2)
	+ F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False)
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..efb244255
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/system.lt
	@@ -0,0 +1,178 @@
	+# Description:
	+
	+# This example shows how to put a protein (inclusion) in a
	+# lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
	+# The DPPC lipid model is described here:
	+# G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+# Physical Review E, Vol 72, 011915 (2005)
	+# The protein model is described here:
	+# G. Bellesia, AI Jewett, and J-E Shea,
	+# Protein Science, Vol19 141-154 (2010)
	+# The new DLPC model is a truncated version of DPPC,
	+# (Its behaviour has not been rigorously tested.)
	+# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to
	+# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
	+
	+# Note:
	+# This example may require additional features to be added to LAMMPS.
	+# If LAMMPS complains about an "Invalid pair_style", then copy the code
	+# in the "additional_lammps_code" directory into your LAMMPS "src" directory
	+# and recompile LAMMPS.
	+
	+
	+
	+import "CGLipidBr2005.lt"
	+
	+using namespace CGLipidBr2005
	+
	+# The "= new random" syntax chooses one of several molecules at random
	+
	+lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed
	+ [13].move(7.5, 0, 0)
	+ [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice
	+ [2].rot(180, 1, 0, 0) # <-- 2 monolayers
	+
	+# Move all the lipds up to the center of the box
	+
	+lipids[][][*].move(0,0,75.0)
	+
	+
	+
	+
	+# Although this patch of lipids is not square or rectangular, (it looks
	+# like a parallelogram), this is no longer the case after rectangular
	+# periodic boundary conditions are applied. (Check by visualising in VMD.)
	+
	+
	+write_once("Data Boundary") {
	+ 0 97.5 xlo xhi
	+ 0 97.42785792 ylo yhi
	+ 0 150.0 zlo zhi
	+}
	+
	+
	+# A note on geometry:
	+# We want to create a bilayer arranged in a hexagonal lattice consisting of
	+# 15 rows (each row is aligned with the x-axis)
	+# 13 columns (aligned at a 60 degree angle from the x axis)
	+# The lattice spacing is 7.5 Angstroms.
	+# When wrapped onto a rectangular box, the dimensions of the system are:
	+# 13 * 7.5 Angstroms in the X direction
	+# 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction
	+
	+
	+
	+
	+
	+
	+
	+# ------------------- protein inclusion ---------------------
	+
	+import "1beadProtSci2010.lt"
	+
	+using namespace 1beadProtSci2010
	+
	+protein = new 4HelixInsideOut
	+
	+protein.move(45.0, 25.98076211, 75.0)
	+
	+
	+# Delete a hole in the membrane to create space for the protein.
	+# (In the future moltemplate will be able to avoid occlusion automatically.)
	+
	+
	+delete lipids[4][2][*]
	+delete lipids[6][2][*]
	+delete lipids[3-6][3][*]
	+delete lipids[3-5][4][*]
	+delete lipids[2-5][5][*]
	+delete lipids[2][6][*]
	+delete lipids[4][6][*]
	+
	+
	+# -------- interactions between protein and lipids ----------
	+
	+# Note: All atom types must include the full path (the name of
	+# the namespace which defined them as well as the atom type name).
	+# (This is because we are no longer inside that namespace.)
	+
	+
	+write_once("In Settings") {
	+
	+ # Interactions between the protein and lipid atoms are usually
	+ # determined by mixing rules. (However this is not possible some
	+ # for atoms, such as the "int" atoms in the lipid model which
	+ # interact using -1/r^2 attraction.) Mixing rules do not make
	+ # sense for these atoms so we must explicitly define their
	+ # interaction with all other atoms.
	+
	+ # i j pairstylename eps sig K L
	+
	+ pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
	+ pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+
	+ # We want the interactions between hydrophobic residues and atoms in
	+ # the interior of the lipd to be energetically similar to the attractive
	+ # interactions between hydrophobic residues. (See 1beadProtSci2010.)
	+
	+ pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
	+
	+ # We also add an artificial attractive interaction between the
	+ # turn residues of the protein and the lipid head groups in
	+ # order to keep the protein upright. Probably not necessary.
	+
	+ pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
	+ pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
	+
	+ # All other interactions between proteins and lipids are steric.
	+ pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+ pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0
	+
	+
	+ # Add a weak attractive interaction between hydrophilic "sL" beads
	+ # (Whose strength mimics the strength of interaction between tail beads
	+ # in the lipid. This was absent from the original protein model.
	+ # However without some kind of weak attraction between residues,
	+ # the negative pressure in the interior of the bilayer membrane
	+ # allways pulls the protein apart. Recall that in the membrane,
	+ # the hydrophobic beads in the protein will face outwards towards the lipid
	+ # tails leaving the hydrophilic amino acids of the protein in the interior.
	+ # In reality, these polar groups form hydrogen bonds with each other.)
	+
	+ pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 7.5 0.4 -1
	+
	+ # However these hydrophilic amino acids are not attrected to
	+ # the bilayer interior.
	+
	+ pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+
	+}
	+
	+
	+
	+
	+# Finally, we must combine the two force-field styles which were used for
	+# the coarse-grained lipid and protein. To do that, we write one last time
	+# to the "In Init" section. When reading the "Init" section LAMMPS will
	+# read these commands last and this will override any earlier settings.
	+
	+write_once("In Init") {
	+ # -- These styles override earlier settings --
	+ units real
	+ atom_style full
	+ # (Hybrid force field styles were used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid cosine/delta harmonic
	+ dihedral_style hybrid class2
	+ improper_style none
	+ pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds"
	+}
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat
	new file mode 100644
	index 000000000..31b9f0c45
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat
	@@ -0,0 +1,1010 @@
	+# Table for the INT-INT interaction from
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# This table contains
	+# i r_i U(r_i) -dU/dr\|r_i
	+# where U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+
	+INT
	+N 1001
	+
	+1 2.6 87252.0069441 402763.664479
	+2 2.62 79585.4554502 364574.203947
	+3 2.64 72643.2434671 330255.845328
	+4 2.66 66352.2073932 299391.208536
	+5 2.68 60647.0444312 271610.570248
	+6 2.7 55469.4181565 246586.123584
	+7 2.72 50767.1714483 224026.964698
	+8 2.74 46493.633237 203674.709811
	+9 2.76 42607.0073083 185299.659567
	+10 2.78 39069.8329526 168697.439095
	+11 2.8 35848.5085794 153686.051901
	+12 2.82 32912.8705664 140103.294183
	+13 2.84 30235.8206098 127804.483324
	+14 2.86 27792.9956998 116660.460548
	+15 2.88 25562.4755962 106555.833042
	+16 2.9 23524.5233195 97387.4254387
	+17 2.92 21661.3547409 89062.9145204
	+18 2.94 19956.9338374 81499.6244039
	+19 2.96 18396.7906059 74623.4624292
	+20 2.98 16967.8589974 68367.9785194
	+21 3.0 15658.3325568 62673.5329856
	+22 3.02 14457.5357325 57486.5596649
	+23 3.04 13355.809067 52758.912937
	+24 3.06 12344.4066925 48447.2886046
	+25 3.08 11415.4047444 44512.7098736
	+26 3.1 10561.6194689 40920.0707567
	+27 3.12 9776.5339459 37637.7301715
	+28 3.14 9054.23247117 34637.1508274
	+29 3.16 8389.34175838 31892.5777179
	+30 3.18 7776.97821258 29380.7516608
	+31 3.2 7212.7006167 27080.6538766
	+32 3.22 6692.4676457 24973.2780793
	+33 3.24 6212.59969004 23041.4269669
	+34 3.26 5769.74452856 21269.5303734
	+35 3.28 5360.84644195 19643.4826615
	+36 3.3 4983.1184041 18150.4972204
	+37 3.32 4634.01702836 16778.97618
	+38 3.34 4311.21998136 15518.393672
	+39 3.36 4012.60560869 14359.191159
	+40 3.38 3736.23454428 13292.6835236
	+41 3.4 3480.33310029 12310.9747549
	+42 3.42 3243.27825585 11406.8822043
	+43 3.44 3023.58408279 10573.8684961
	+44 3.46 2819.88946345 9805.98028003
	+45 3.48 2630.94697101 9097.79310596
	+46 3.5 2455.61279669 8444.36177626
	+47 3.52 2292.83761972 7841.17560602
	+48 3.54 2141.65832756 7284.11808108
	+49 3.56 2001.19050257 6769.43046025
	+50 3.58 1870.62160083 6293.67891689
	+51 3.6 1749.20475558 5853.72485855
	+52 3.62 1636.25314534 5446.69810179
	+53 3.64 1531.13487237 5069.97261409
	+54 3.66 1433.26830277 4721.1445646
	+55 3.68 1342.11782445 4398.01245332
	+56 3.7 1257.18998347 4098.55911171
	+57 3.72 1178.02996319 3820.93539003
	+58 3.74 1104.21837425 3563.44536511
	+59 3.76 1035.36832639 3324.53291993
	+60 3.78 971.122756088 3102.76956138
	+61 3.8 911.151986554 2896.84335615
	+62 3.82 855.151498616 2705.54887715
	+63 3.84 802.83989347 2527.77806329
	+64 3.86 753.957029799 2362.51190574
	+65 3.88 708.262319576 2208.81288195
	+66 3.9 665.533168297 2065.81806693
	+67 3.92 625.563546756 1932.73285812
	+68 3.94 588.162682667 1808.82525631
	+69 3.96 553.153861545 1693.42065104
	+70 3.98 520.373327227 1585.89706361
	+71 4.0 489.669273313 1485.68080556
	+72 4.02 460.900917596 1392.24251449
	+73 4.04 433.937652306 1305.09353282
	+74 4.06 408.6582636 1223.78259822
	+75 4.08 384.950214367 1147.89281764
	+76 4.1 362.708984933 1077.03889938
	+77 4.12 341.837466738 1010.86461999
	+78 4.14 322.245404503 949.040505266
	+79 4.16 303.848882793 891.261706073
	+80 4.18 286.569853265 837.246052066
	+81 4.2 270.33569919 786.732267446
	+82 4.22 255.078834164 739.47833469
	+83 4.24 240.736332164 695.259993326
	+84 4.26 227.249586386 653.869362042
	+85 4.28 214.563994495 615.113673492
	+86 4.3 202.628668126 578.814112106
	+87 4.32 191.396164684 544.804746089
	+88 4.34 180.822239621 512.931545605
	+89 4.36 170.865617553 483.051479815
	+90 4.38 161.487780703 455.031686127
	+91 4.4 152.652773286 428.748705595
	+92 4.42 144.327020575 404.087778912
	+93 4.44 136.479161479 380.942197972
	+94 4.46 129.07989358 359.212708377
	+95 4.48 122.101829632 338.806958688
	+96 4.5 115.519364658 319.638992577
	+97 4.52 109.308552789 301.628780369
	+98 4.54 103.446993117 284.701786758
	+99 4.56 97.9137238447 268.788571763
	+100 4.58 92.6891241175 253.824422244
	+101 4.6 87.7548229339 239.749011508
	+102 4.62 83.0936146036 226.506084761
	+103 4.64 78.6893802546 214.043168343
	+104 4.66 74.5270149351 202.31130085
	+105 4.68 70.5923598871 191.264784422
	+106 4.7 66.8721396072 180.860954593
	+107 4.72 63.353903336 171.05996726
	+108 4.74 60.0259706488 161.824601429
	+109 4.76 56.8773808439 153.120076496
	+110 4.78 53.8978458491 144.913882966
	+111 4.8 51.0777063884 137.175625538
	+112 4.82 48.4078911713 129.876877635
	+113 4.84 45.8798788842 122.991046476
	+114 4.86 43.485662782 116.493247913
	+115 4.88 41.2177176913 110.360190267
	+116 4.9 39.0689692529 104.570066494
	+117 4.92 37.0327652428 99.1024540566
	+118 4.94 35.102848823 93.9382219092
	+119 4.96 33.2733335874 89.05944408
	+120 4.98 31.5386802724 84.4493193479
	+121 5.0 29.8936750183 80.0920965658
	+122 5.02 28.3334090704 75.9730052143
	+123 5.04 26.8532598202 72.0781907976
	+124 5.06 25.4488730938 68.3946547294
	+125 5.08 24.116146599 64.9101983786
	+126 5.1 22.8512144543 61.6133709734
	+127 5.12 21.650432722 58.4934210835
	+128 5.14 20.5103658787 55.5402514226
	+129 5.16 19.4277741591 52.7443767307
	+130 5.18 18.3996017121 50.0968845179
	+131 5.2 17.4229655155 47.5893984632
	+132 5.22 16.4951449988 45.2140442802
	+133 5.24 15.6135723236 42.9634178757
	+134 5.26 14.775823281 40.8305556374
	+135 5.28 13.979608762 38.808906703
	+136 5.3 13.2227667648 36.8923070701
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	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.min b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.min
	new file mode 100644
	index 000000000..fce9843aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt
	new file mode 100644
	index 000000000..af4890aa0
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt
	@@ -0,0 +1,60 @@
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the CLASS2 package.
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# So, after typing "make yes-class2" in to the shell, ...
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+#
	+# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
	+# then you made a mistake in the instructions above.
	+#
	+
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
	+dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
	+
	+
	+thermo_style custom step temp pe etotal vol epair ebond eangle
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+
	+fix fxlan all langevin 300.0 300.0 120 48279
	+fix fxnph all nph x 0 0 1000 y 0 0 1000
	+
	+# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
	+# (for the "epsilon" used by the coarse-grained lipid), and
	+# to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein)
	+# Note: The langevin damping parameter "120" corresponds to
	+# the 0.12ps damping time used in Watson et. al JCP 2011.
	+# Note: We maintain the system system at constant (zero) tention
	+# using a barostat damping parameter Pdamp=1000 ("0 0 1000")
	+
	+
	+# optional (not sure if this helps):
	+# balance x uniform y uniform
	+
	+
	+#restart 1000000
	+
	+run 2000000
	+
	+write_restart system_after_npt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt
	new file mode 100644
	index 000000000..54c3d6182
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt
	@@ -0,0 +1,40 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# read_data system.data <-- commenting out
	+# Use the pressure-equilibrated restart file instead:
	+read_restart system_after_npt.rst
	+
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
	+dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+
	+thermo_style custom step temp pe etotal vol epair ebond eangle
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+
	+fix fxlan all langevin 300.0 300.0 120 48279
	+fix fxnve all nve
	+
	+# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
	+# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
	+# Note: The langevin damping parameter "120" corresponds to
	+# the 0.12ps damping time used in Watson et. al JCP 2011.
	+
	+#restart 1000000
	+
	+run 20000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README.TXT
	new file mode 100644
	index 000000000..295af3fd1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README.TXT
	@@ -0,0 +1,33 @@
	+Note:
	+ This example may require additional features to be added to LAMMPS.
	+If LAMMPS complains about an "Invalid pair_style", then copy the code
	+in the "additional_lammps_code" directory into your LAMMPS "src" directory
	+and recompile LAMMPS.
	+
	+----- Description --------
	+
	+This example contains an implementation of the DPPC lipid bilayer described in:
	+ G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+ Physical Review E, Vol 72, 011915 (2005)
	+and:
	+ M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
	+ J. Chem. Phys. 135, 244701 (2011)
	+
	+As in Watson(JCP 2011), rigid bond-length constraints
	+have been replaced by harmonic bonds.
	+
	+A truncated version of this lipid (named "DLPC") has also been added.
	+Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
	+parameterized to reproduce the correct behavior in a lipid bilayer mixture.
	+
	+
	+-------------
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh
	new file mode 100755
	index 000000000..18d5b65b6
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh
	@@ -0,0 +1,33 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_setup.sh
	new file mode 100755
	index 000000000..4414a4a4b
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -f table_int.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.txt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DLPC.jpg
	new file mode 100644
	index 000000000..637f2f1c7
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DLPC.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg
	new file mode 100644
	index 000000000..14f1a1ed2
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg
	new file mode 100644
	index 000000000..757abe268
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg
	new file mode 100644
	index 000000000..2322449c1
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC.jpg
	new file mode 100644
	index 000000000..57e093023
	Binary files /dev/null and b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DPPC.jpg differ
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005.lt
	new file mode 100644
	index 000000000..bb9a732c1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005.lt
	@@ -0,0 +1,186 @@
	+# Note:
	+#
	+# This example may require additional features to be added to LAMMPS.
	+# If LAMMPS complains about an "Invalid pair_style", then copy the code
	+# in the "additional_lammps_code" directory into your LAMMPS "src" directory
	+# and recompile LAMMPS.
	+#
	+# -------- Description --------
	+#
	+# This example contains an implementation of the DPPC lipid bilayer described in
	+# G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+# Physical Review E, Vol 72, 011915 (2005)
	+# and:
	+# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
	+# J. Chem. Phys. 135, 244701 (2011)
	+#
	+# As in Watson(JCP 2011), rigid bond-length constraints have been replaced
	+# by harmonic bonds.
	+#
	+# A truncated version of this lipid (named "DLPC") has also been added.
	+# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
	+# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
	+
	+
	+
	+CGLipidBr2005 {
	+
	+
	+ write_once("In Init") {
	+ # -- Default styles for "CGLipidBr2005" --
	+ units real
	+ atom_style full
	+ # (Hybrid force field styles were used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid cosine/delta
	+ dihedral_style none
	+ improper_style none
	+ pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
	+
	+ # Unfortunately, using both lj/charmm and "table" pair styles in the same
	+ # simulation seems to be very inneficient. (The simulation is twice as slow
	+ # as using only the "lj/charmm" pair styles for every pairwise interaction,
	+ # ...and about 25% slower than using "table" for every pairwise interaction.
	+ # However the lennard-jones pair styles support mixing, so we use them to
	+ # make it easier to run these molecules with other molecules which don't use
	+ # pair_table. I felt that portability was worth the extra 25% slow down.)
	+
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds"
	+
	+ # Optional: The "multi" style could be useful to efficiently simulate
	+ # particles different sizes together. The tabular potential has range
	+ # 22.5 Angstoms, but the Lennard-Jones forces have range of only
	+ # 15.0 Angstroms.
	+
	+ neighbor 2.0 multi
	+ communicate multi
	+ }
	+
	+
	+ # Particles shared by all lipid types
	+ write_once("Data Masses") {
	+ @atom:int 200.0
	+ @atom:tail 200.0
	+ @atom:head 200.0 #<- Default "head" type. We will override it later
	+ }
	+
	+
	+
	+ # All force-field parameters appear in the "In Settings" section,
	+ # which is later included in the LAMMPS input script.
	+ # These force-field parameters are shared between all lipids by default.
	+ # These can be customized and overridden for specific lipid types later.
	+
	+
	+ # The "epsilon" parameter in their model is approximately 2.75 kJ/mole
	+ # ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
	+ # The "sigma" parameter corresponds to 7.5 angstroms.
	+
	+ write_once("In Settings") {
	+ # -- Default settings/parameters for "CGLipidBr2005" --
	+ # (Hybrid bond & angle styles were used for portability.)
	+
	+ # As in Watson(JCP 2011), rigid bond-length constraints
	+ # have been replaced by harmonic bonds.
	+ # The k_theta parameter should lie in between 5epsilon and 10epsilon.
	+ bond_coeff @bond:backbone harmonic 116.847 7.5 #<--25000eps/sig^2
	+ }
	+
	+ write_once("In Settings") {
	+ #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps
	+ angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps
	+ }
	+
	+ write_once("In Settings") {
	+
	+ # The interaction of "atom:int" with other "atom:int" atoms is given by
	+ # epsilon(0.4(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at
	+ # r=3*sigma. This was implemented using pair_style table.
	+ # Unfortunately, mixing lj/charmm and "table" pair styles in the same
	+ # simulation is very inneficient.
	+
	+ pair_coeff @atom:int @atom:int table table_int.dat INT
	+
	+ # The interaction of tail beads with eachother is given by the formula below
	+ # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
	+ # epsilon(0.4(sigma/r)^12 - 1.0*(sigma/r)^6),
	+ pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
	+ pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
	+
	+ # The interaction of head beads which all other beads is given by:
	+ # epsilon(0.4(sigma/r)^12 - 0.0*(sigma/r)^6),
	+
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+
	+
	+ } # write_once("In Settings")
	+ # Note: I divided epsilon by 4 to get "0.1643" because we are using the
	+ # "es4k4l" coeffstyle, corresponding to U(r)=eps(4K(s/r)^12 + 4L(s/r)^6)
	+ # The es4k4l coeffstyle is popular. Using this convention makes it easier
	+ # to mix this coarse-grained lipid model with other molecular models.
	+
	+
	+ DPPC {
	+ write("Data Atoms") {
	+ $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # custom "head" atom
	+ $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25
	+ $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75
	+ $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25
	+ $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75
	+ }
	+ write("Data Bonds") {
	+ $bond:b1 @bond:../backbone $atom:h $atom:i
	+ $bond:b2 @bond:../backbone $atom:i $atom:t1
	+ $bond:b3 @bond:../backbone $atom:t1 $atom:t2
	+ $bond:b4 @bond:../backbone $atom:t2 $atom:t3
	+ }
	+ write("Data Angles") {
	+ $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1
	+ $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2
	+ $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3
	+ }
	+
	+ # Define properties of the local (lipid-specific) atom:head type atom:
	+ write_once("Data Masses") {
	+ @atom:head 200.0
	+ }
	+ write_once("In Settings") {
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ }
	+
	+ } #DPPC
	+
	+
	+ DLPC {
	+ write("Data Atoms") {
	+ $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # custom "head" atom
	+ $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50
	+ $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00
	+ $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50
	+ }
	+ write("Data Bonds") {
	+ $bond:b1 @bond:../backbone $atom:h $atom:i
	+ $bond:b2 @bond:../backbone $atom:i $atom:t1
	+ $bond:b3 @bond:../backbone $atom:t1 $atom:t2
	+ }
	+ write("Data Angles") {
	+ $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1
	+ $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2
	+ }
	+ # Define properties of the local (lipid-specific) atom:head type atom:
	+ write_once("Data Masses") {
	+ @atom:head 200.0
	+ }
	+ write_once("In Settings") {
	+ pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
	+ }
	+ } #DLPC
	+
	+
	+
	+} # CGLipidBr2005
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py
	new file mode 100755
	index 000000000..ae4160531
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py
	@@ -0,0 +1,34 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between "INT" atoms
	+# in the lipid membrane model described in
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# The energy of this interaction U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
	+
	+# The previous version included the repulsive core term
	+def U(r, eps, sigma):
	+ return eps* (0.4pow((sigma/r),12) - 3.0sigmasigma/(rr))
	+def F(r, eps, sigma):
	+ return eps(120.4pow((sigma/r),13)/sigma - 23.0sigmasigma/(rrr))
	+# We don't want to do that. Instead compute the core repulsion using a
	+# different pair_style and add the attractive term on top of it using the table.
	+# This way it the core repulsion acts as a default interaction with other atom
	+# types (using the new repulsive mixing rules).
	+
	+epsilon = 2.75/4.184 # kCal/mole
	+sigma = 7.5
	+Rmin = 2.6
	+Rmax = 22.6
	+rcut = 22.5
	+N = 1001
	+
	+for i in range(0,N):
	+ r = Rmin + i*(Rmax-Rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
	+ F_r = F(r, epsilon, sigma)
	+ if r > rcut:
	+ U_r = 0.0
	+ F_r = 0.0
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..81aefe6ff
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
	@@ -0,0 +1,90 @@
	+# Description:
	+
	+# This example shows how to build a lipid bilayer composed of a
	+# 50%-50% mixture of two different lipids (DPPC and DLPC).
	+# The DPPC model is described here:
	+# G. Brannigan, P.F. Philips, and F.L.H. Brown,
	+# Physical Review E, Vol 72, 011915 (2005)
	+# The new DLPC model is a truncated version of DPPC,
	+# (Its behaviour has not been rigorously tested.)
	+# Note: 50%/50% mixtures of DPPC & DLPC are commonly used to build liposomes
	+# http://www.ncbi.nlm.nih.gov/pubmed/10620293
	+
	+
	+import "CGLipidBr2005.lt"
	+
	+using namespace CGLipidBr2005
	+
	+lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
	+ [32].move(7.5, 0, 0)
	+ [37].move(3.75, 6.49519, 0)
	+ [2].rot(180, 1, 0, 0)
	+
	+# Move the lipds up to the center of the box
	+lipids[][][*].move(0,0,75.0)
	+
	+
	+# Although this patch of lipids is not square or rectangular, (it looks
	+# like a parallelogram), this is no longer the case after rectangular
	+# periodic boundary conditions are applied.
	+
	+
	+write_once("Data Boundary") {
	+ 0 240 xlo xhi
	+ 0 240.322 ylo yhi
	+ 0 150.0 zlo zhi
	+}
	+
	+
	+
	+
	+
	+
	+
	+# File ends here. Only comments below.
	+
	+# ------------------------------------
	+# ------------- COMMENTS: ------------
	+# ------------------------------------
	+#
	+# A note on geometry:
	+# We want to create a bilayer arranged in a hexagonal lattice consisting of
	+# 32 rows (each row is aligned with the x-axis)
	+# 37 columns (aligned at a 60 degree angle from the x axis)
	+# The lattice spacing is 8.0 Angstroms ( ~= 0.95sigma2^(1/6), where sigma=7.5)
	+# When wrapped onto a rectangular box, the dimensions of the system are:
	+# 32 * 7.5 Angstroms in the X direction
	+# 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction
	+# ------------------------------------
	+#
	+# Below I show simple ways to create a lipid bilayer:
	+#
	+# 1) If you just want to make lipid bilayer out of DPPC,
	+# without specifying the location of each lipid, you could use this syntax:
	+# lipids = new DPPC [32][37][2] # 3-D array
	+# Later you can load in the coordinates of the lipds from a PDB file.
	+# Alternately you could also use a 1-dimensional array:
	+# lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2
	+# It does not matter as long as the number of lipids is correct.
	+# Multidimensional arrays are only useful if you plan to apply independent
	+# coordinate transformations to each row and column and monolayer. See below:
	+#
	+# 2) Instead of loading a PDB file later, we can directly specify the location
	+# of each DPPC lipid in the LT file itself. For lipid bilayers, this is
	+# easy, because the bilayer structure resembles 2 planar lattices.
	+# We can use "move" commands to place each lipid, and the "rot" command
	+# to turn the lipids in one of the monolayers upside down.
	+#
	+# lipids = new DPPC [32].move(7.5, 0, 0)
	+# [37].move(3.75, 6.49519, 0)
	+# [2].rot(180, 1, 0, 0)
	+#
	+# 3) The example we use here is a lipid mixture of DPPC and DLPC, so we must
	+# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345)
	+# Here "0.5,0.5" are the probabilities for each molecule type, and "12345"
	+# is an optional random seed.
	+# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
	+# [32].move(7.5, 0, 0)
	+# [37].move(3.75, 6.49519, 0)
	+# [2].rot(180, 1, 0, 0)
	+#
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
	new file mode 100644
	index 000000000..31b9f0c45
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
	@@ -0,0 +1,1010 @@
	+# Table for the INT-INT interaction from
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# This table contains
	+# i r_i U(r_i) -dU/dr\|r_i
	+# where U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+
	+INT
	+N 1001
	+
	+1 2.6 87252.0069441 402763.664479
	+2 2.62 79585.4554502 364574.203947
	+3 2.64 72643.2434671 330255.845328
	+4 2.66 66352.2073932 299391.208536
	+5 2.68 60647.0444312 271610.570248
	+6 2.7 55469.4181565 246586.123584
	+7 2.72 50767.1714483 224026.964698
	+8 2.74 46493.633237 203674.709811
	+9 2.76 42607.0073083 185299.659567
	+10 2.78 39069.8329526 168697.439095
	+11 2.8 35848.5085794 153686.051901
	+12 2.82 32912.8705664 140103.294183
	+13 2.84 30235.8206098 127804.483324
	+14 2.86 27792.9956998 116660.460548
	+15 2.88 25562.4755962 106555.833042
	+16 2.9 23524.5233195 97387.4254387
	+17 2.92 21661.3547409 89062.9145204
	+18 2.94 19956.9338374 81499.6244039
	+19 2.96 18396.7906059 74623.4624292
	+20 2.98 16967.8589974 68367.9785194
	+21 3.0 15658.3325568 62673.5329856
	+22 3.02 14457.5357325 57486.5596649
	+23 3.04 13355.809067 52758.912937
	+24 3.06 12344.4066925 48447.2886046
	+25 3.08 11415.4047444 44512.7098736
	+26 3.1 10561.6194689 40920.0707567
	+27 3.12 9776.5339459 37637.7301715
	+28 3.14 9054.23247117 34637.1508274
	+29 3.16 8389.34175838 31892.5777179
	+30 3.18 7776.97821258 29380.7516608
	+31 3.2 7212.7006167 27080.6538766
	+32 3.22 6692.4676457 24973.2780793
	+33 3.24 6212.59969004 23041.4269669
	+34 3.26 5769.74452856 21269.5303734
	+35 3.28 5360.84644195 19643.4826615
	+36 3.3 4983.1184041 18150.4972204
	+37 3.32 4634.01702836 16778.97618
	+38 3.34 4311.21998136 15518.393672
	+39 3.36 4012.60560869 14359.191159
	+40 3.38 3736.23454428 13292.6835236
	+41 3.4 3480.33310029 12310.9747549
	+42 3.42 3243.27825585 11406.8822043
	+43 3.44 3023.58408279 10573.8684961
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	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/calc_table.py
	new file mode 100755
	index 000000000..48f199074
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/calc_table.py
	@@ -0,0 +1,70 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between "INT" atoms
	+# in the lipid membrane model described in
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# The energy of this interaction U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+# I realized later this is not what we want because although energy is conserved
	+# all enrgies are shifted with respect to energies used in the Brannigan paper
	+# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
	+# (So don't use this.)
	+
	+# Calculate and print a
	+
	+def S(r, rc1, rc2, derivative=False):
	+ """
	+ Calculate the switching function S(r) which decays continuously
	+ between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
	+ S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2r^2 - 3rc1^2) / (rc2^2-rc1^2)^3
	+ I'm using the same smoothing/switching cutoff function used by the CHARMM
	+ force-fields. (I'm even using the same code to implement it, taken
	+ from lammps charmm/coul/charmm pair style, rewritten in python.)
	+
	+ """
	+ assert(rc2>rc1)
	+ rsq = r*r
	+ rc1sq = rc1*rc1
	+ rc2sq = rc2*rc2
	+ denom_lj_inv = (1.0 / ((rc2sq-rc1sq)*
	+ (rc2sq-rc1sq)*
	+ (rc2sq-rc1sq)))
	+ if rsq > rc2sq:
	+ return 0.0
	+ elif rsq < rc1sq:
	+ if derivative:
	+ return 0.0
	+ else:
	+ return 1.0
	+ else:
	+ rc2sq_minus_rsq = (rc2sq - rsq)
	+ rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
	+ if derivative:
	+ return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
	+ else:
	+ return (rc2sq_minus_rsq_sq *
	+ (rc2sq + 2.0rsq - 3.0rc1sq) * denom_lj_inv)
	+
	+
	+def U(r, eps, sigma):
	+ return eps* (0.4pow((sigma/r),12) - 3.0sigmasigma/(rr))
	+
	+def F(r, eps, sigma):
	+ return eps(120.4pow((sigma/r),13)/sigma - 23.0sigmasigma/(rrr))
	+
	+epsilon = 2.75/4.184 # kCal/mole
	+sigma = 7.5
	+Rmin = 2.6
	+Rmax = 22.6
	+Rc1 = 22.0
	+Rc2 = 22.5
	+N = 1001
	+
	+for i in range(0,N):
	+ r = Rmin + i*(Rmax-Rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma)
	+ F_r = F(r, epsilon, sigma)
	+ # Multiply U(r) & F(r) by the smoothing/switch function
	+ U_r = U_r * S(r, Rc1, Rc2)
	+ F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False)
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat
	new file mode 100644
	index 000000000..d7a16e9bc
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat
	@@ -0,0 +1,1020 @@
	+# Computed with "calc_table.py"
	+# Calculate a table of pairwise energies and forces between "INT" atoms
	+# in the lipid membrane model described in
	+# Brannigan et al, Phys Rev E, 72, 011915 (2005)
	+# The energy of this interaction U(r) = eps(0.4(sigma/r)^12 - 3.0*(sigma/r)^2)
	+# where here sigma = 7.5, and epsilon = 2.75/4.184
	+# The interaction is truncated. See below.
	+#
	+# In this version I used the CHARMM switching function
	+# S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2r^2 - 3rc1^2) / (rc2^2-rc1^2)^3
	+# with rc1=22.0 and rc2=22.5
	+# I realized later this is not what we want because although energy is conserved
	+# all enrgies are shifted with respect to energies used in the Brannigan paper
	+# (by 0.27 kCal/mole) and also probably with the later Watson JCP 2011 paper.
	+# (So don't use this.)
	+
	+INT
	+N 1001 R
	+
	+1 2.6 87251.787856 402763.664479
	+2 2.62 79585.2363621 364574.203947
	+3 2.64 72643.024379 330255.845328
	+4 2.66 66351.9883051 299391.208536
	+5 2.68 60646.8253431 271610.570248
	+6 2.7 55469.1990684 246586.123584
	+7 2.72 50766.9523602 224026.964698
	+8 2.74 46493.4141489 203674.709811
	+9 2.76 42606.7882202 185299.659567
	+10 2.78 39069.6138645 168697.439095
	+11 2.8 35848.2894913 153686.051901
	+12 2.82 32912.6514783 140103.294183
	+13 2.84 30235.6015217 127804.483324
	+14 2.86 27792.7766117 116660.460548
	+15 2.88 25562.2565081 106555.833042
	+16 2.9 23524.3042314 97387.4254387
	+17 2.92 21661.1356528 89062.9145204
	+18 2.94 19956.7147493 81499.6244039
	+19 2.96 18396.5715178 74623.4624292
	+20 2.98 16967.6399093 68367.9785194
	+21 3.0 15658.1134687 62673.5329856
	+22 3.02 14457.3166444 57486.5596649
	+23 3.04 13355.5899789 52758.912937
	+24 3.06 12344.1876044 48447.2886046
	+25 3.08 11415.1856563 44512.7098736
	+26 3.1 10561.4003809 40920.0707567
	+27 3.12 9776.3148578 37637.7301715
	+28 3.14 9054.01338308 34637.1508274
	+29 3.16 8389.12267028 31892.5777179
	+30 3.18 7776.75912449 29380.7516608
	+31 3.2 7212.48152861 27080.6538766
	+32 3.22 6692.2485576 24973.2780793
	+33 3.24 6212.38060195 23041.4269669
	+34 3.26 5769.52544046 21269.5303734
	+35 3.28 5360.62735385 19643.4826615
	+36 3.3 4982.89931601 18150.4972204
	+37 3.32 4633.79794027 16778.97618
	+38 3.34 4311.00089327 15518.393672
	+39 3.36 4012.38652059 14359.191159
	+40 3.38 3736.01545619 13292.6835236
	+41 3.4 3480.11401219 12310.9747549
	+42 3.42 3243.05916775 11406.8822043
	+43 3.44 3023.36499469 10573.8684961
	+44 3.46 2819.67037535 9805.98028003
	+45 3.48 2630.72788292 9097.79310596
	+46 3.5 2455.39370859 8444.36177626
	+47 3.52 2292.61853163 7841.17560602
	+48 3.54 2141.43923946 7284.11808108
	+49 3.56 2000.97141448 6769.43046025
	+50 3.58 1870.40251273 6293.67891689
	+51 3.6 1748.98566748 5853.72485855
	+52 3.62 1636.03405724 5446.69810179
	+53 3.64 1530.91578427 5069.97261409
	+54 3.66 1433.04921467 4721.1445646
	+55 3.68 1341.89873635 4398.01245332
	+56 3.7 1256.97089537 4098.55911171
	+57 3.72 1177.8108751 3820.93539003
	+58 3.74 1103.99928616 3563.44536511
	+59 3.76 1035.14923829 3324.53291993
	+60 3.78 970.903667992 3102.76956138
	+61 3.8 910.932898457 2896.84335615
	+62 3.82 854.932410519 2705.54887715
	+63 3.84 802.620805373 2527.77806329
	+64 3.86 753.737941702 2362.51190574
	+65 3.88 708.043231479 2208.81288195
	+66 3.9 665.3140802 2065.81806693
	+67 3.92 625.344458659 1932.73285812
	+68 3.94 587.94359457 1808.82525631
	+69 3.96 552.934773448 1693.42065104
	+70 3.98 520.154239131 1585.89706361
	+71 4.0 489.450185216 1485.68080556
	+72 4.02 460.681829499 1392.24251449
	+73 4.04 433.718564209 1305.09353282
	+74 4.06 408.439175503 1223.78259822
	+75 4.08 384.73112627 1147.89281764
	+76 4.1 362.489896836 1077.03889938
	+77 4.12 341.618378642 1010.86461999
	+78 4.14 322.026316406 949.040505266
	+79 4.16 303.629794696 891.261706073
	+80 4.18 286.350765168 837.246052066
	+81 4.2 270.116611094 786.732267446
	+82 4.22 254.859746067 739.47833469
	+83 4.24 240.517244067 695.259993326
	+84 4.26 227.030498289 653.869362042
	+85 4.28 214.344906398 615.113673492
	+86 4.3 202.409580029 578.814112106
	+87 4.32 191.177076588 544.804746089
	+88 4.34 180.603151525 512.931545605
	+89 4.36 170.646529457 483.051479815
	+90 4.38 161.268692606 455.031686127
	+91 4.4 152.433685189 428.748705595
	+92 4.42 144.107932478 404.087778912
	+93 4.44 136.260073383 380.942197972
	+94 4.46 128.860805483 359.212708377
	+95 4.48 121.882741535 338.806958688
	+96 4.5 115.300276561 319.638992577
	+97 4.52 109.089464693 301.628780369
	+98 4.54 103.22790502 284.701786758
	+99 4.56 97.6946357479 268.788571763
	+100 4.58 92.4700360207 253.824422244
	+101 4.6 87.5357348372 239.749011508
	+102 4.62 82.8745265068 226.506084761
	+103 4.64 78.4702921579 214.043168343
	+104 4.66 74.3079268383 202.31130085
	+105 4.68 70.3732717904 191.264784422
	+106 4.7 66.6530515105 180.860954593
	+107 4.72 63.1348152392 171.05996726
	+108 4.74 59.806882552 161.824601429
	+109 4.76 56.6582927471 153.120076496
	+110 4.78 53.6787577523 144.913882966
	+111 4.8 50.8586182917 137.175625538
	+112 4.82 48.1888030746 129.876877635
	+113 4.84 45.6607907875 122.991046476
	+114 4.86 43.2665746852 116.493247913
	+115 4.88 40.9986295945 110.360190267
	+116 4.9 38.8498811562 104.570066494
	+117 4.92 36.813677146 99.1024540566
	+118 4.94 34.8837607263 93.9382219092
	+119 4.96 33.0542454907 89.05944408
	+120 4.98 31.3195921757 84.4493193479
	+121 5.0 29.6745869215 80.0920965658
	+122 5.02 28.1143209736 75.9730052143
	+123 5.04 26.6341717235 72.0781907976
	+124 5.06 25.229784997 68.3946547294
	+125 5.08 23.8970585023 64.9101983786
	+126 5.1 22.6321263576 61.6133709734
	+127 5.12 21.4313446252 58.4934210835
	+128 5.14 20.291277782 55.5402514226
	+129 5.16 19.2086860624 52.7443767307
	+130 5.18 18.1805136153 50.0968845179
	+131 5.2 17.2038774188 47.5893984632
	+132 5.22 16.2760569021 45.2140442802
	+133 5.24 15.3944842269 42.9634178757
	+134 5.26 14.5567351843 40.8305556374
	+135 5.28 13.7605206653 38.808906703
	+136 5.3 13.003678668 36.8923070701
	+137 5.32 12.2841668048 35.0749554196
	+138 5.34 11.600055277 33.3513905323
	+139 5.36 10.9495202864 31.7164701895
	+140 5.38 10.3308378544 30.1653514539
	+141 5.4 9.7423780233 28.693472236
	+142 5.42 9.182599413 27.2965340593
	+143 5.44 8.65004411217 25.9704859397
	+144 5.46 8.14333288066 24.7115093061
	+145 5.48 7.66116064403 23.5160038893
	+146 5.5 7.20229226095 22.3805745153
	+147 5.52 6.76555854632 21.3020187412
	+148 5.54 6.34985253373 20.2773152771
	+149 5.56 5.95412596195 19.3036131423
	+150 5.58 5.5773859715 18.3782215059
	+151 5.6 5.21869199787 17.4986001669
	+152 5.62 4.87715284909 16.6623506308
	+153 5.64 4.55192395618 15.867207745
	+154 5.66 4.24220478557 15.1110318537
	+155 5.68 3.94723640355 14.3918014404
	+156 5.7 3.66629918323 13.7076062261
	+157 5.72 3.39871064523 13.0566406912
	+158 5.74 3.14382342396 12.4371979973
	+159 5.76 2.90102335163 11.8476642796
	+160 5.78 2.66972765295 11.2865132882
	+161 5.8 2.44938324367 10.7523013555
	+162 5.82 2.23946512673 10.2436626676
	+163 5.84 2.03947488006 9.7593048226
	+164 5.86 1.84893923049 9.2980046552
	+165 5.88 1.66740870871 8.85860431242
	+166 5.9 1.49445638028 8.44000756375
	+167 5.92 1.32967664824 8.04117633127
	+168 5.94 1.17268412303 7.66112742597
	+169 5.96 1.0231125557 7.29892947717
	+170 5.98 0.880613830771 6.9537000433
	+171 6.0 0.744857015106 6.62460289254
	+172 6.02 0.615527459555 6.31084544295
	+173 6.04 0.492325950319 6.01167635216
	+174 6.06 0.374967907076 5.72638324756
	+175 6.08 0.263182625182 5.45429058822
	+176 6.1 0.156712559382 5.19475765055
	+177 6.12 0.0553126466265 4.94717663025
	+178 6.14 -0.0412503342437 4.71097085338
	+179 6.16 -0.133198368078 4.48559308998
	+180 6.18 -0.220742776239 4.27052396409
	+181 6.2 -0.304084758542 4.06527045435
	+182 6.22 -0.383415906069 3.8693644797
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	+188 6.34 -0.784810692795 2.866835881
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	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.min
	new file mode 100644
	index 000000000..aaf17a456
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.min
	@@ -0,0 +1,28 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# Optional: Make sure the pairwise energies look reasonable:
	+#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
	+#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
	+#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0
	+#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0
	+#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0
	+#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0
	+
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt
	new file mode 100644
	index 000000000..b309e3fb8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt
	@@ -0,0 +1,56 @@
	+# -------- REQUIREMENTS: ---------
	+# 1) This example may require additional features and bug fixes for LAMMPS.
	+# Be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 2) Unpack it
	+# 3) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 4) Compile LAMMPS.
	+#
	+# (If LAMMPS complains about an "Invalid pair_style"
	+# then you made a mistake in the instructions above.)
	+#
	+
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
	+dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
	+
	+
	+thermo_style custom step temp pe etotal vol epair ebond eangle
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+
	+fix fxlan all langevin 300.0 300.0 120 48279
	+fix fxnph all nph x 0 0 1000 y 0 0 1000
	+
	+# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
	+# for the "epsilon" used by the coarse-grained lipid.
	+# Note: The langevin damping parameter "120" corresponds to
	+# the 0.12ps damping time used in Watson et. al JCP 2011.
	+# Note: We maintain the system system at constant (zero) tention
	+# using a barostat damping parameter Pdamp=1000 ("0 0 1000")
	+
	+
	+# optional (not sure if this helps):
	+# balance x uniform y uniform
	+
	+
	+#restart 1000000
	+
	+run 2000000
	+
	+write_restart system_after_npt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt
	new file mode 100644
	index 000000000..54c14b7ce
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt
	@@ -0,0 +1,40 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# read_data system.data #<-- commenting out
	+# Use the pressure-equilibrated restart file instead:
	+read_restart system_after_npt.rst
	+
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
	+dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+
	+thermo_style custom step temp pe etotal vol epair ebond eangle
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+
	+fix fxlan all langevin 300.0 300.0 120 48279
	+fix fxnve all nve
	+
	+# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
	+# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
	+# Note: The langevin damping parameter "120" corresponds to
	+# the 0.12ps damping time used in Watson et. al JCP 2011.
	+
	+#restart 1000000
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT
	new file mode 100644
	index 000000000..c3173a1e1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT
	@@ -0,0 +1,17 @@
	+
	+This directory contains an example of a couarse-grained (vaguely protein-like)
	+heteropolymer consisting of 14 residues, each of which has 2 atoms
	+(one backbone atom, one residue atom.)
	+
	+There are two types of residues, H and P.
	+The R-atom for the H residue are attracted to eachother.
	+All other atoms are repulsive.
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh
	new file mode 100755
	index 000000000..4dd3eea8f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh
	@@ -0,0 +1,22 @@
	+# This is just an example.
	+#
	+# Note: The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which
	+# refer to the input scripts and data files you created earlier:
	+# system.in.init, system.in.settings, system.data
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh
	new file mode 100755
	index 000000000..acc5fbbaa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualise.txt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualise.txt
	new file mode 100644
	index 000000000..5d97ea56a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualise.txt
	@@ -0,0 +1,86 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg
	new file mode 100644
	index 000000000..a57d0309c
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=1000ps.jpg b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=1000ps.jpg
	new file mode 100644
	index 000000000..c77d7ee9d
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=1000ps.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..a30fdf733
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,1728 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 756 !NATOM
	+ 1 1 1 1 0.000000 13.0000 0
	+ 2 1 3 3 0.000000 50.0000 0
	+ 3 1 1 1 0.000000 13.0000 0
	+ 4 1 3 3 0.000000 50.0000 0
	+ 5 1 1 1 0.000000 13.0000 0
	+ 6 1 2 2 0.000000 50.0000 0
	+ 7 1 1 1 0.000000 13.0000 0
	+ 8 1 2 2 0.000000 50.0000 0
	+ 9 1 1 1 0.000000 13.0000 0
	+ 10 1 2 2 0.000000 50.0000 0
	+ 11 1 1 1 0.000000 13.0000 0
	+ 12 1 2 2 0.000000 50.0000 0
	+ 13 1 1 1 0.000000 13.0000 0
	+ 14 1 3 3 0.000000 50.0000 0
	+ 15 1 1 1 0.000000 13.0000 0
	+ 16 1 3 3 0.000000 50.0000 0
	+ 17 1 1 1 0.000000 13.0000 0
	+ 18 1 3 3 0.000000 50.0000 0
	+ 19 1 1 1 0.000000 13.0000 0
	+ 20 1 2 2 0.000000 50.0000 0
	+ 21 1 1 1 0.000000 13.0000 0
	+ 22 1 2 2 0.000000 50.0000 0
	+ 23 1 1 1 0.000000 13.0000 0
	+ 24 1 2 2 0.000000 50.0000 0
	+ 25 1 1 1 0.000000 13.0000 0
	+ 26 1 3 3 0.000000 50.0000 0
	+ 27 1 1 1 0.000000 13.0000 0
	+ 28 1 3 3 0.000000 50.0000 0
	+ 29 2 1 1 0.000000 13.0000 0
	+ 30 2 3 3 0.000000 50.0000 0
	+ 31 2 1 1 0.000000 13.0000 0
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	+ 44 43 45 46 54 53 55 56
	+ 58 57 59 60 70 69 71 72
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	+ 114 113 115 116 126 125 127 128
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	+ 338 337 339 340 350 349 351 352
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	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt
	new file mode 100644
	index 000000000..eb1820ec7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt
	@@ -0,0 +1,173 @@
	+# In this example, we define two types of molecules: "H" and "P",
	+# both containing two atoms, named "CA" and "R".
	+#
	+# @R
	+# \|
	+# @CA
	+#
	+# Eventually, we will connect multiple "H" and "P" molecules
	+# together to form a polymer, as shown below:
	+#
	+# @R @R
	+# \| \|
	+# _@CA_ _@CA_
	+# ... -.@CA-' `-@CA-' ` ...
	+# \| \|
	+# @R @R
	+#
	+# Suppose that the "H" and "P" molecules both use the same
	+# type of backbone atom ("CA"), but have their own custom "R"
	+# sidechain atoms with different properties:
	+# The "R" atoms belonging to "H" molecules are attracted to each other.
	+# The "R" atoms in "P" molecules are not.
	+#
	+# (Note: There is no reason the "H" and "P" molecules in this example need
	+# to contain the same number of atoms, or the same atom names.
	+# The point of this example is to illustrate how to share atom types
	+# and also the difference between local and global atom types.)
	+#
	+# By default, all counter variables are local. This means that whenever
	+# an atom type (or other counter variable) appears inside a molecule
	+# definition using the normal syntax "@atom:R", that atom type is a local
	+# property of the the "H" or "P" molecule in which it appears.
	+# Any properties assigned to the "R" atoms in either molecule are unique
	+# to that molecule.
	+#
	+# However in order to share "CA" atom types, we will override this behavior
	+# using the "@atom:../CA" syntax instead of "@atom:CA". This will define
	+# the "CA" atom in the outer (global) environment, and any properties
	+# (mass, radius, etc...) assigned to the "@atom:../CA" atom apply to
	+# "CA" atoms in both the the "H" and "P" molecules (and everywhere else).
	+#
	+# This might not be a desirable. "CA" is a popular name for carbon
	+# atoms in different types of molecules. We don't want to prevent other
	+# molecules from using this atom name. So we enclose the "CA" atom,
	+# (along with the definitions of the "H" and "P" molecules) within a
	+# namespace/environment object ("2bead"). This makes the definition
	+# of "H" and "P" more portable. Later on we can combine "H" and "P"
	+# molecules with other molecules without worrying whether they contain
	+# "CA" atoms with different properties.
	+#
	+# Note: In this example "2bead" is NOT a molecule. (Because it contains no
	+# "write("Data Atoms")" section of its own.) "2bead" is simply the
	+# name of an environment in which other molecules (H,P) are defined.
	+
	+
	+
	+
	+2bead {
	+
	+ # LAMMPS supports a large number of force-field styles. We must select
	+ # which ones we need. This information belongs in the "In Init" section.
	+ # (Hybrid styles used for portability. These choices can be overridden later.)
	+
	+ write_once("In Init") {
	+ # -- Default styles for "2bead" --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid charmm
	+ pair_style hybrid lj/cut 11.0
	+
	+ # If charges are needed, (assuming biopolymers), try one of:
	+ #dielectric 80.0
	+ #pair_style hybrid lj/cut/coul/debye 0.1 11.0
	+ # or (for short distances, below a couple nm)
	+ #pair_style hybrid lj/charmm/coul/charmm/implicit 9.0 11.0
	+
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 0.0
	+ }
	+
	+
	+ # Define H (the "hydrophobic" residue)
	+ H {
	+ # atom-id mol-id atom-type charge x y z
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000
	+ $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000
	+ }
	+ write("Data Bonds") {
	+ $bond:CR @bond:../sidechain $atom:CA $atom:R
	+ }
	+ }
	+
	+
	+ # Define P (the "polar" residue)
	+ P {
	+ # atom-id mol-id atom-type charge x y z
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000
	+ $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000
	+ }
	+ write("Data Bonds") {
	+ $bond:CR @bond:../sidechain $atom:CA $atom:R
	+ }
	+ }
	+
	+ # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc)
	+ # can be shared. The ".." in "@atom:../CA" tells moltemplate that
	+ # atom type CA is defined in the parent's environment. (We are
	+ # sharing the CA atom type between both the H and P residues.
	+ # The same is true of the ".." in "@bond:../sidechain".
	+ #
	+ #
	+ # Note: The "..." in "$mol:..." tells moltemplate that this molecule may
	+ # be a part of a larger molecule, and (if so) to use the larger
	+ # molecule's id number as it's own.
	+
	+
	+
	+ # There are 3 atom types: the R sidechain (belonging to the H and P residues)
	+ # and the CA sidechain atom (shared by both residues)
	+
	+ write_once("Data Masses") {
	+ @atom:CA 13.0
	+ @atom:H/R 50.0
	+ @atom:P/R 50.0
	+ }
	+
	+
	+ # --------------------------------------------------------------------
	+ # -- In this example, all force field parameters are stored in the --
	+ # -- file named "In Settings". They can also go in sections like --
	+ # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
	+ # --------------------------------------------------------------------
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij ( (sig_ij/r)^12 - (sig_ij/r)^6 )
	+ #
	+ # Hydrophobic side-chains are attractive (large epsilon parameter).
	+ # Polar side-chains and backbone atoms are not attractive (small epsilon).
	+ #
	+ # i j pairstylename eps sig
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:CA @atom:CA lj/cut 0.10 2.0
	+ pair_coeff @atom:H/R @atom:H/R lj/cut 2.50 3.6
	+ pair_coeff @atom:P/R @atom:P/R lj/cut 0.10 3.6
	+ }
	+ #
	+ # (Interactions between different atom types use "arithmetic" mixing rules.)
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond_coeff bondType bondstylename k r0
	+ #
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:sidechain harmonic 30.0 3.4
	+ bond_coeff @bond:backbone harmonic 30.0 3.7
	+ }
	+
	+} # 2bead
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt
	new file mode 100644
	index 000000000..c378609ac
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt
	@@ -0,0 +1,61 @@
	+# Although there's no need to define angular interactions (because the "H"
	+# and "P" molecules only contains two atoms), we define the settings for angles
	+# or dihedrals which might be present later when we connect multiple "H" and "P"
	+# molecules together to build a polymer.
	+
	+2bead {
	+
	+ # OPTIONAL: Enclose these angle settings within the 2bead {...} environment.
	+ # We do this for the same reason we enclosed "H" and "P" in "2bead".
	+ # This does not overwrite the definition of 2bead. Here we are only
	+ # augmenting "2bead" to include definitions of the following angles
	+
	+ # Rules for determining 3 and 4-body bonded interactions by type
	+
	+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
	+ @angle:sidechain @atom:CA @atom:CA @atom:/R @bond: @bond:*
	+ }
	+
	+ # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
	+ @dihedral:RCCR @atom:/R @atom:CA @atom:CA @atom:/R @bond:* @bond:* @bond:*
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # The corresponding command is:
	+ #
	+ # angle_coeff angleType anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 30.00 114
	+ angle_coeff @angle:sidechain harmonic 30.00 123
	+ }
	+
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ #
	+ # The corresponding command is
	+ # dihedral_coeff dihedralType dihedralstylename K n d w
	+ # "w" is the weight for 1-4 pair interactions, which we set to 0.0
	+
	+ write_once("In Settings") {
	+ dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0
	+ dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0
	+ } # write_once("In Settings")
	+
	+}
	\ No newline at end of file
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh
	new file mode 100755
	index 000000000..7604a672c
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh
	@@ -0,0 +1,20 @@
	+# The version of "2bead.lt" in this directory is defines two types of
	+# molecules (named "2bead/H" and "2bead/P").
	+#
	+# However, there is another version of this file which is easier to understand.
	+# I recommend reading that file first.
	+# It is located at "simplified_version_one_residue/2bead.lt".
	+# It defines only one type of molecule (named "2bead")
	+# It is much simpler.
	+
	+# ------
	+
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+# run moltemplate
	+
	+moltemplate.sh system.lt
	+
	+# This will generate various files with names ending in .in and *.data.
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt
	new file mode 100644
	index 000000000..6c7089244
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt
	@@ -0,0 +1,51 @@
	+import "2bead.lt"
	+import "2bead_angles.lt"
	+
	+Peptide {
	+
	+ # A polymer of alternating "H" and "P" beads:
	+
	+ res1 = new 2bead/P
	+ res2 = new 2bead/P.rot(180.0, 1,0,0).move(3.2,0,0)
	+ res3 = new 2bead/H.rot( 0.0, 1,0,0).move(6.4,0,0)
	+ res4 = new 2bead/H.rot(180.0, 1,0,0).move(9.6,0,0)
	+ res5 = new 2bead/H.rot( 0.0, 1,0,0).move(12.8,0,0)
	+ res6 = new 2bead/H.rot(180.0, 1,0,0).move(16.0,0,0)
	+ res7 = new 2bead/P.rot( 0.0, 1,0,0).move(19.2,0,0)
	+ res8 = new 2bead/P.rot(180.0, 1,0,0).move(22.4,0,0)
	+ res9 = new 2bead/P.rot( 0.0, 1,0,0).move(25.6,0,0)
	+ res10 = new 2bead/H.rot(180.0, 1,0,0).move(28.8,0,0)
	+ res11 = new 2bead/H.rot( 0.0, 1,0,0).move(32.0,0,0)
	+ res12 = new 2bead/H.rot(180.0, 1,0,0).move(35.2,0,0)
	+ res13 = new 2bead/P.rot( 0.0, 1,0,0).move(38.4,0,0)
	+ res14 = new 2bead/P.rot(180.0, 1,0,0).move(41.6,0,0)
	+
	+ # Now, link the residues together this way:
	+ write("Data Bonds") {
	+ $bond:backbone1 @bond:2bead/backbone $atom:res1/CA $atom:res2/CA
	+ $bond:backbone2 @bond:2bead/backbone $atom:res2/CA $atom:res3/CA
	+ $bond:backbone3 @bond:2bead/backbone $atom:res3/CA $atom:res4/CA
	+ $bond:backbone4 @bond:2bead/backbone $atom:res4/CA $atom:res5/CA
	+ $bond:backbone5 @bond:2bead/backbone $atom:res5/CA $atom:res6/CA
	+ $bond:backbone6 @bond:2bead/backbone $atom:res6/CA $atom:res7/CA
	+ $bond:backbone7 @bond:2bead/backbone $atom:res7/CA $atom:res8/CA
	+ $bond:backbone8 @bond:2bead/backbone $atom:res8/CA $atom:res9/CA
	+ $bond:backbone9 @bond:2bead/backbone $atom:res9/CA $atom:res10/CA
	+ $bond:backbone10 @bond:2bead/backbone $atom:res10/CA $atom:res11/CA
	+ $bond:backbone11 @bond:2bead/backbone $atom:res11/CA $atom:res12/CA
	+ $bond:backbone12 @bond:2bead/backbone $atom:res12/CA $atom:res13/CA
	+ $bond:backbone13 @bond:2bead/backbone $atom:res13/CA $atom:res14/CA
	+ }
	+
	+ create_var { $mol } # <--create a molecule ID number for this peptide
	+
	+ # This causes res1,res2,res3,...,res14 to share the same molecule counter
	+ # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
	+ # for a counter of that type in a parent molecule or earlier ancestor.
	+
	+} # Peptide
	+
	+
	+
	+# Angle, dihedral and improper interactions will be generated
	+# according to the instructions in "2bead_angles.lt"
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt
	new file mode 100644
	index 000000000..eea38da04
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt
	@@ -0,0 +1,122 @@
	+# This file contains the definition of "2-bead", a simple molecule
	+# containing two atoms:
	+#
	+# @R
	+# \|
	+# @CA
	+#
	+#
	+# Later on, we may connect them together to form a polymer:
	+#
	+#
	+# @R @R
	+# \| \|
	+# _@CA_ _@CA_
	+# ... -.@CA-' `-@CA-' ` ...
	+# \| \|
	+# @R @R
	+#
	+# THERE ARE TWO VERSIONS OF THIS FILE:
	+# In the simple version, shown here, there is only one type of side-chain "R".
	+# More complex examples have multiple types of molecules
	+# each with different side-chain properties.
	+
	+2bead {
	+
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:CA 0.0 0.000 0.0000 0.0000000
	+ $atom:R $mol:... @atom:R 0.0 0.000 3.4000 0.0000000
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:C 14.0
	+ @atom:R 50.0
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:CR @bond:sidechain $atom:CA $atom:R
	+ }
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
	+ @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:*
	+ }
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
	+ @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:*
	+ }
	+
	+
	+ write_once("In Settings") {
	+ # 2-body (bonded) interaction parameters are listed by bondType:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond_coeff bondType harmonic k r0
	+ #
	+ bond_coeff @bond:sidechain harmonic 30.0 3.4
	+ bond_coeff @bond:backbone harmonic 30.0 3.7
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # angle_coeff angleType harmonic k theta0
	+ # (The theta0 parameter is in degrees, k is in kcal/mol/rad^2)
	+
	+ angle_coeff @angle:backbone harmonic 30.0 104
	+ angle_coeff @angle:sidechain harmonic 30.0 127
	+
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The corresponding command is
	+ # dihedral_coeff dihedralType charmm K d w
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ # "w" is the weight for 1-4 pair interactions, which we set to 0.0.
	+ # This should turn off pairwise interactions between 1-4 bonded atoms
	+ # which are also involved in any of the dihedral interactions below:
	+ #
	+ dihedral_coeff @dihedral:CCCC charmm -0.5 1 180 0.0
	+ dihedral_coeff @dihedral:RCCR charmm -1.5 1 -90 0.0
	+
	+
	+ # 2-body (non-bonded) interactions are listed by atom type:
	+
	+ # interaction between atoms of the same type:
	+ # epsilon signma
	+ pair_coeff @atom:CA @atom:CA lj/charmm/coul/charmm 0.010 2.0
	+ pair_coeff @atom:R @atom:R lj/charmm/coul/charmm 2.50 3.6
	+ #
	+ # interactions between different atom types use arithmetic mixing rules
	+
	+ } # write_once("In Settings")
	+
	+
	+ write_once("In Init") {
	+ # -- Default styles for "2bead" --
	+ units real
	+ atom_style full
	+ # (Hybrid force field styles were used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid opls
	+ improper_style none
	+ pair_style hybrid lj/charmm/coul/charmm 9.0 11.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 0.0
	+ }
	+} # 2bead
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..567ec3ae5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt
	@@ -0,0 +1,25 @@
	+import "peptide.lt"
	+
	+
	+# Specify the periodic boundary conditions:
	+write_once("Data Boundary") {
	+ 0 180.0 xlo xhi
	+ 0 180.0 ylo yhi
	+ 0 180.0 zlo zhi
	+}
	+
	+# Create 27 peptides in a rectangular grid
	+peptides = new Peptide [3].move(0, 0, 60.0)
	+ [3].move(0, 60.0, 0)
	+ [3].move(60.0, 0, 0)
	+
	+# Now (for fun) shift some of the peptides
	+# in the x direction by a distance of 25.0
	+# Suppose we want to move the middle slice
	+# (which has constant Z). We do that this way:
	+peptides[1][][].move(25,0,0)
	+# more examples:
	+peptides[][1][].move(0,0,25)
	+peptides[][][1].move(0,25,0)
	+
	+
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.min b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.min
	new file mode 100644
	index 000000000..351da8231
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 2500 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt
	new file mode 100644
	index 000000000..eb864e049
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt
	@@ -0,0 +1,38 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 2.0
	+dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+fix fxlan all langevin 300.0 300.0 5000.0 48279
	+fix fxnve all nve
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 2500 # time interval for printing out "thermo" data
	+
	+restart 1000000 restart_nvt
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT
	new file mode 100644
	index 000000000..1a077178e
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT
	@@ -0,0 +1,36 @@
	+This is a very crude attempt to create a polymer melt
	+consisting of 150 copies of the same polymer.
	+
	+THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG
	+
	+The purpose of this example is to demonstrate one way to create a
	+large number of randomly generated polymers, and to use
	+an NPT simulation to pack them all into a small box.
	+(Smaller than their initial outstretched length.)
	+
	+Each polymer is a random heteropolymer of length 200 monomers.
	+This polymer is a polymoer of PVDF and PCTFE monomers
	+selected randomly in a 1:3 ratio.
	+Again, this is not a realistic simulation of PVDV or PCTFE polymers,
	+
	+Furthermore, even after the simulation is done, the arrangement of the
	+polymers in the box is not characteristic of a truly random polymer melt.
	+
	+
	+---- A note on size ---
	+
	+This is a large system with nearly 200000 atoms.
	+It takes several minutes to compile this example
	+and (currently requiring at least 4.0 Gb of memory).
	+(I'm working on reducing that requirement. -Andrew 2012-9-12)
	+
	+-----------------------
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh
	new file mode 100755
	index 000000000..e8e13dec7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh
	@@ -0,0 +1,19 @@
	+# This is just an example.
	+#
	+# Note: The "run.in.nvt" file is a LAMMPS input script which attempts to read
	+# the input scripts and data files you created with moltemplate:
	+# system.in.init, system.in.settings, system.data
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.nvt
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh
	new file mode 100755
	index 000000000..acc5fbbaa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualise.txt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg
	new file mode 100644
	index 000000000..f67da797f
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/3bead.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/3bead.jpg
	new file mode 100644
	index 000000000..15d7b2967
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/3bead.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..6915e2739
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,277 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 116 !NATOM
	+ 1 1 3 3 0.000000 12.0000 0
	+ 2 1 4 4 0.000000 17.0000 0
	+ 3 1 4 4 0.000000 17.0000 0
	+ 4 1 3 3 0.000000 12.0000 0
	+ 5 1 4 4 0.000000 17.0000 0
	+ 6 1 4 4 0.000000 17.0000 0
	+ 7 1 1 1 0.000000 12.0000 0
	+ 8 1 2 2 0.000000 17.0000 0
	+ 9 1 1 1 0.000000 12.0000 0
	+ 10 1 2 2 0.000000 17.0000 0
	+ 11 1 1 1 0.000000 12.0000 0
	+ 12 1 2 2 0.000000 17.0000 0
	+ 13 1 3 3 0.000000 12.0000 0
	+ 14 1 4 4 0.000000 17.0000 0
	+ 15 1 4 4 0.000000 17.0000 0
	+ 16 1 1 1 0.000000 12.0000 0
	+ 17 1 2 2 0.000000 17.0000 0
	+ 18 1 1 1 0.000000 12.0000 0
	+ 19 1 2 2 0.000000 17.0000 0
	+ 20 1 1 1 0.000000 12.0000 0
	+ 21 1 2 2 0.000000 17.0000 0
	+ 22 1 1 1 0.000000 12.0000 0
	+ 23 1 2 2 0.000000 17.0000 0
	+ 24 1 1 1 0.000000 12.0000 0
	+ 25 1 2 2 0.000000 17.0000 0
	+ 26 1 1 1 0.000000 12.0000 0
	+ 27 1 2 2 0.000000 17.0000 0
	+ 28 1 1 1 0.000000 12.0000 0
	+ 29 1 2 2 0.000000 17.0000 0
	+ 30 1 3 3 0.000000 12.0000 0
	+ 31 1 4 4 0.000000 17.0000 0
	+ 32 1 4 4 0.000000 17.0000 0
	+ 33 1 1 1 0.000000 12.0000 0
	+ 34 1 2 2 0.000000 17.0000 0
	+ 35 1 3 3 0.000000 12.0000 0
	+ 36 1 4 4 0.000000 17.0000 0
	+ 37 1 4 4 0.000000 17.0000 0
	+ 38 1 1 1 0.000000 12.0000 0
	+ 39 1 2 2 0.000000 17.0000 0
	+ 40 1 3 3 0.000000 12.0000 0
	+ 41 1 4 4 0.000000 17.0000 0
	+ 42 1 4 4 0.000000 17.0000 0
	+ 43 1 3 3 0.000000 12.0000 0
	+ 44 1 4 4 0.000000 17.0000 0
	+ 45 1 4 4 0.000000 17.0000 0
	+ 46 1 1 1 0.000000 12.0000 0
	+ 47 1 2 2 0.000000 17.0000 0
	+ 48 1 1 1 0.000000 12.0000 0
	+ 49 1 2 2 0.000000 17.0000 0
	+ 50 1 3 3 0.000000 12.0000 0
	+ 51 1 4 4 0.000000 17.0000 0
	+ 52 1 4 4 0.000000 17.0000 0
	+ 53 1 1 1 0.000000 12.0000 0
	+ 54 1 2 2 0.000000 17.0000 0
	+ 55 1 1 1 0.000000 12.0000 0
	+ 56 1 2 2 0.000000 17.0000 0
	+ 57 1 3 3 0.000000 12.0000 0
	+ 58 1 4 4 0.000000 17.0000 0
	+ 59 1 4 4 0.000000 17.0000 0
	+ 60 1 1 1 0.000000 12.0000 0
	+ 61 1 2 2 0.000000 17.0000 0
	+ 62 1 3 3 0.000000 12.0000 0
	+ 63 1 4 4 0.000000 17.0000 0
	+ 64 1 4 4 0.000000 17.0000 0
	+ 65 1 1 1 0.000000 12.0000 0
	+ 66 1 2 2 0.000000 17.0000 0
	+ 67 1 1 1 0.000000 12.0000 0
	+ 68 1 2 2 0.000000 17.0000 0
	+ 69 1 1 1 0.000000 12.0000 0
	+ 70 1 2 2 0.000000 17.0000 0
	+ 71 1 3 3 0.000000 12.0000 0
	+ 72 1 4 4 0.000000 17.0000 0
	+ 73 1 4 4 0.000000 17.0000 0
	+ 74 1 3 3 0.000000 12.0000 0
	+ 75 1 4 4 0.000000 17.0000 0
	+ 76 1 4 4 0.000000 17.0000 0
	+ 77 1 1 1 0.000000 12.0000 0
	+ 78 1 2 2 0.000000 17.0000 0
	+ 79 1 1 1 0.000000 12.0000 0
	+ 80 1 2 2 0.000000 17.0000 0
	+ 81 1 3 3 0.000000 12.0000 0
	+ 82 1 4 4 0.000000 17.0000 0
	+ 83 1 4 4 0.000000 17.0000 0
	+ 84 1 1 1 0.000000 12.0000 0
	+ 85 1 2 2 0.000000 17.0000 0
	+ 86 1 1 1 0.000000 12.0000 0
	+ 87 1 2 2 0.000000 17.0000 0
	+ 88 1 1 1 0.000000 12.0000 0
	+ 89 1 2 2 0.000000 17.0000 0
	+ 90 1 1 1 0.000000 12.0000 0
	+ 91 1 2 2 0.000000 17.0000 0
	+ 92 1 3 3 0.000000 12.0000 0
	+ 93 1 4 4 0.000000 17.0000 0
	+ 94 1 4 4 0.000000 17.0000 0
	+ 95 1 1 1 0.000000 12.0000 0
	+ 96 1 2 2 0.000000 17.0000 0
	+ 97 1 1 1 0.000000 12.0000 0
	+ 98 1 2 2 0.000000 17.0000 0
	+ 99 1 1 1 0.000000 12.0000 0
	+ 100 1 2 2 0.000000 17.0000 0
	+ 101 1 3 3 0.000000 12.0000 0
	+ 102 1 4 4 0.000000 17.0000 0
	+ 103 1 4 4 0.000000 17.0000 0
	+ 104 1 1 1 0.000000 12.0000 0
	+ 105 1 2 2 0.000000 17.0000 0
	+ 106 1 1 1 0.000000 12.0000 0
	+ 107 1 2 2 0.000000 17.0000 0
	+ 108 1 3 3 0.000000 12.0000 0
	+ 109 1 4 4 0.000000 17.0000 0
	+ 110 1 4 4 0.000000 17.0000 0
	+ 111 1 1 1 0.000000 12.0000 0
	+ 112 1 2 2 0.000000 17.0000 0
	+ 113 1 1 1 0.000000 12.0000 0
	+ 114 1 2 2 0.000000 17.0000 0
	+ 115 1 1 1 0.000000 12.0000 0
	+ 116 1 2 2 0.000000 17.0000 0
	+
	+ 115 !NBOND: bonds
	+ 1 2 1 3 1 4 4 5
	+ 4 6 4 7 7 8 7 9
	+ 9 10 9 11 11 12 11 13
	+ 13 14 13 15 13 16 16 17
	+ 16 18 18 19 18 20 20 21
	+ 20 22 22 23 22 24 24 25
	+ 24 26 26 27 26 28 28 29
	+ 28 30 30 31 30 32 30 33
	+ 33 34 33 35 35 36 35 37
	+ 35 38 38 39 38 40 40 41
	+ 40 42 40 43 43 44 43 45
	+ 43 46 46 47 46 48 48 49
	+ 48 50 50 51 50 52 50 53
	+ 53 54 53 55 55 56 55 57
	+ 57 58 57 59 57 60 60 61
	+ 60 62 62 63 62 64 62 65
	+ 65 66 65 67 67 68 67 69
	+ 69 70 69 71 71 72 71 73
	+ 71 74 74 75 74 76 74 77
	+ 77 78 77 79 79 80 79 81
	+ 81 82 81 83 81 84 84 85
	+ 84 86 86 87 86 88 88 89
	+ 88 90 90 91 90 92 92 93
	+ 92 94 92 95 95 96 95 97
	+ 97 98 97 99 99 100 99 101
	+ 101 102 101 103 101 104 104 105
	+ 104 106 106 107 106 108 108 109
	+ 108 110 108 111 111 112 111 113
	+ 113 114 113 115 115 116
	+
	+ 193 !NTHETA: angles
	+ 1 4 7 38 40 43 40 43 46
	+ 69 71 74 71 74 77 30 33 35
	+ 35 38 40 57 60 62 4 7 9
	+ 9 11 13 13 16 18 26 28 30
	+ 43 46 48 46 48 50 50 53 55
	+ 53 55 57 62 65 67 67 69 71
	+ 74 77 79 77 79 81 81 84 86
	+ 88 90 92 92 95 97 97 99 101
	+ 101 104 106 104 106 108 108 111 113
	+ 7 9 11 16 18 20 18 20 22
	+ 20 22 24 22 24 26 24 26 28
	+ 65 67 69 84 86 88 86 88 90
	+ 95 97 99 111 113 115 11 13 16
	+ 28 30 33 33 35 38 48 50 53
	+ 55 57 60 60 62 65 79 81 84
	+ 90 92 95 99 101 104 106 108 111
	+ 5 4 7 6 4 7 11 13 14
	+ 11 13 15 14 13 16 15 13 16
	+ 28 30 31 28 30 32 31 30 33
	+ 32 30 33 33 35 36 33 35 37
	+ 36 35 38 37 35 38 38 40 41
	+ 38 40 42 44 43 46 45 43 46
	+ 48 50 51 48 50 52 51 50 53
	+ 52 50 53 55 57 58 55 57 59
	+ 58 57 60 59 57 60 60 62 63
	+ 60 62 64 63 62 65 64 62 65
	+ 69 71 72 69 71 73 75 74 77
	+ 76 74 77 79 81 82 79 81 83
	+ 82 81 84 83 81 84 90 92 93
	+ 90 92 94 93 92 95 94 92 95
	+ 99 101 102 99 101 103 102 101 104
	+ 103 101 104 106 108 109 106 108 110
	+ 109 108 111 110 108 111 7 9 10
	+ 8 7 9 9 11 12 10 9 11
	+ 16 18 19 17 16 18 18 20 21
	+ 19 18 20 20 22 23 21 20 22
	+ 22 24 25 23 22 24 24 26 27
	+ 25 24 26 26 28 29 27 26 28
	+ 46 48 49 47 46 48 53 55 56
	+ 54 53 55 65 67 68 66 65 67
	+ 67 69 70 68 67 69 77 79 80
	+ 78 77 79 84 86 87 85 84 86
	+ 86 88 89 87 86 88 88 90 91
	+ 89 88 90 95 97 98 96 95 97
	+ 97 99 100 98 97 99 104 106 107
	+ 105 104 106 111 113 114 112 111 113
	+ 113 115 116 114 113 115 1 4 5
	+ 1 4 6 2 1 4 3 1 4
	+ 40 43 44 40 43 45 41 40 43
	+ 42 40 43 71 74 75 71 74 76
	+ 72 71 74 73 71 74 4 7 8
	+ 12 11 13 13 16 17 29 28 30
	+ 30 33 34 34 33 35 35 38 39
	+ 39 38 40 43 46 47 49 48 50
	+ 50 53 54 56 55 57 57 60 61
	+ 61 60 62 62 65 66 70 69 71
	+ 74 77 78 80 79 81 81 84 85
	+ 91 90 92 92 95 96 100 99 101
	+ 101 104 105 107 106 108 108 111 112
	+ 2 1 3 5 4 6 14 13 15
	+ 31 30 32 36 35 37 41 40 42
	+ 44 43 45 51 50 52 58 57 59
	+ 63 62 64 72 71 73 75 74 76
	+ 82 81 83 93 92 94 102 101 103
	+ 109 108 110
	+
	+ 47 !NPHI: dihedrals
	+ 38 40 43 46 69 71 74 77
	+ 1 4 7 9 40 43 46 48
	+ 67 69 71 74 71 74 77 79
	+ 35 38 40 43 30 33 35 38
	+ 28 30 33 35 33 35 38 40
	+ 57 60 62 65 55 57 60 62
	+ 4 7 9 11 7 9 11 13
	+ 13 16 18 20 24 26 28 30
	+ 62 65 67 69 65 67 69 71
	+ 81 84 86 88 86 88 90 92
	+ 92 95 97 99 95 97 99 101
	+ 108 111 113 115 16 18 20 22
	+ 18 20 22 24 20 22 24 26
	+ 22 24 26 28 84 86 88 90
	+ 9 11 13 16 11 13 16 18
	+ 26 28 30 33 46 48 50 53
	+ 53 55 57 60 48 50 53 55
	+ 60 62 65 67 77 79 81 84
	+ 79 81 84 86 88 90 92 95
	+ 90 92 95 97 97 99 101 104
	+ 104 106 108 111 99 101 104 106
	+ 106 108 111 113 43 46 48 50
	+ 50 53 55 57 74 77 79 81
	+ 101 104 106 108
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=0ps.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=0ps.jpg
	new file mode 100644
	index 000000000..cc6822e7b
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=0ps.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=1ns.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=1ns.jpg
	new file mode 100644
	index 000000000..efcaa76c0
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/random_heteropolymer_t=1ns.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt
	new file mode 100644
	index 000000000..9ebf85461
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/monomers.lt
	@@ -0,0 +1,123 @@
	+ # ----------------------------------------------------------------------
	+ # -- General comment: --
	+ # -- The write() and write_once() commands create and append text to --
	+ # -- files (replacing variables beginning with @ or $ with counters.) --
	+ # -- File names beginning with "In " or "Data " are special. --
	+ # -- They will be pasted into the LAMMPS input script and --
	+ # -- data files which are generated by moltemplate. The syntax --
	+ # -- of these files is exactly the same as the syntax from the --
	+ # -- corresponding sections of a LAMMPS input script or data file. --
	+ # ----------------------------------------------------------------------
	+
	+
	+MonomerTypes {
	+
	+
	+ 2bead {
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:CA 0.0 0.000 1.000 0.0000
	+ $atom:R $mol:... @atom:R 0.0 0.000 4.400 0.0000
	+ }
	+
	+ # bond-id bond-type atom-id1 atom-id2
	+
	+ write("Data Bonds") {
	+ $bond:CR @bond:../sidechain $atom:CA $atom:R
	+ }
	+
	+ # atom-type mass
	+
	+ write_once("Data Masses") {
	+ @atom:CA 12.0
	+ @atom:R 17.0
	+ }
	+
	+ # atom-type atom-type epsilon sigma
	+
	+ write_once("In Settings") {
	+ pair_coeff @atom:CA @atom:CA 0.10 2.0
	+ pair_coeff @atom:R @atom:R 0.50 3.0
	+ }
	+
	+ } # 2bead
	+
	+
	+ 3bead {
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:CA 0.0 0.000 1.000 0.000
	+ $atom:R1 $mol:... @atom:R 0.0 0.000 2.700 2.950
	+ $atom:R2 $mol:... @atom:R 0.0 0.000 2.700 -2.950
	+ }
	+
	+ # bond-id bond-type atom-id1 atom-id2
	+
	+ write("Data Bonds") {
	+ $bond:CR1 @bond:../sidechain $atom:CA $atom:R1
	+ $bond:CR2 @bond:../sidechain $atom:CA $atom:R2
	+ }
	+
	+ # atom-type mass
	+
	+ write_once("Data Masses") {
	+ @atom:CA 12.0
	+ @atom:R 17.0
	+ }
	+
	+ # atom-type atom-type epsilon sigma
	+
	+ write_once("In Settings") {
	+ pair_coeff @atom:CA @atom:CA 0.10 2.0
	+ pair_coeff @atom:R @atom:R 0.50 3.0
	+ }
	+ } # 3bead
	+
	+
	+
	+
	+ # bond-type k r0
	+
	+ write_once("Data Bond Coeffs") {
	+ @bond:sidechain 20.0 3.4
	+ @bond:bb 20.0 3.4 # "bb" shorthand for "backbone"
	+ }
	+
	+ # Although there's no need to define angular interactions (because this
	+ # "molecule" only contains two atoms), we define the settings for angles
	+ # or dihedrals which might be present later when we build a polymer.
	+
	+ # angle-type k theta0
	+
	+ write_once("Data Angle Coeffs") {
	+ @angle:backbone 10.00 160
	+ @angle:sidechain 10.00 120
	+ @angle:RCR 10.00 120
	+ }
	+
	+ # dihedral-type K1 K2 K3 K4
	+
	+ write_once("Data Dihedral Coeffs") {
	+ @dihedral:backbn 0.10 -0.271016 3.145034 0.0
	+ }
	+
	+ # Rules for determining 3 and 4-body bonded interactions by type
	+
	+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:/CA @atom:/CA @atom:/CA @bond: @bond:*
	+ @angle:sidechain @atom:/CA @atom:/CA @atom:/R @bond: @bond:*
	+ @angle:RCR @atom:/R @atom:/CA @atom:/R @bond: @bond:*
	+ }
	+
	+ # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:backbn @atom:/CA @atom:/CA @atom:/CA @atom:/CA * * *
	+ }
	+
	+} # MonomerTypes
	+
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt
	new file mode 100644
	index 000000000..9497dcc39
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/polymer.lt
	@@ -0,0 +1,82 @@
	+import "monomers.lt"
	+
	+using namespace MonomerTypes
	+
	+RandomHeteropolymer {
	+
	+ # Make a chain of monomers with random composition:
	+
	+ monomers = new random([2bead,3bead],
	+ [0.6,0.4],
	+ 123456) # <-- optional random seed
	+ [50].rot(180,1,0,0).move(2.95, 0, 0)
	+
	+ # Now, link the monomers together this way:
	+
	+ write("Data Bonds") {
	+ $bond:bb1 @bond:MonomerTypes/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
	+ $bond:bb2 @bond:MonomerTypes/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
	+ $bond:bb3 @bond:MonomerTypes/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
	+ $bond:bb4 @bond:MonomerTypes/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
	+ $bond:bb5 @bond:MonomerTypes/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
	+ $bond:bb6 @bond:MonomerTypes/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
	+ $bond:bb7 @bond:MonomerTypes/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
	+ $bond:bb8 @bond:MonomerTypes/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
	+ $bond:bb9 @bond:MonomerTypes/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
	+ $bond:bb10 @bond:MonomerTypes/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
	+ $bond:bb11 @bond:MonomerTypes/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
	+ $bond:bb12 @bond:MonomerTypes/bb $atom:monomers[11]/CA $atom:monomers[12]/CA
	+ $bond:bb13 @bond:MonomerTypes/bb $atom:monomers[12]/CA $atom:monomers[13]/CA
	+ $bond:bb14 @bond:MonomerTypes/bb $atom:monomers[13]/CA $atom:monomers[14]/CA
	+ $bond:bb15 @bond:MonomerTypes/bb $atom:monomers[14]/CA $atom:monomers[15]/CA
	+ $bond:bb16 @bond:MonomerTypes/bb $atom:monomers[15]/CA $atom:monomers[16]/CA
	+ $bond:bb17 @bond:MonomerTypes/bb $atom:monomers[16]/CA $atom:monomers[17]/CA
	+ $bond:bb18 @bond:MonomerTypes/bb $atom:monomers[17]/CA $atom:monomers[18]/CA
	+ $bond:bb19 @bond:MonomerTypes/bb $atom:monomers[18]/CA $atom:monomers[19]/CA
	+ $bond:bb20 @bond:MonomerTypes/bb $atom:monomers[19]/CA $atom:monomers[20]/CA
	+ $bond:bb21 @bond:MonomerTypes/bb $atom:monomers[20]/CA $atom:monomers[21]/CA
	+ $bond:bb22 @bond:MonomerTypes/bb $atom:monomers[21]/CA $atom:monomers[22]/CA
	+ $bond:bb23 @bond:MonomerTypes/bb $atom:monomers[22]/CA $atom:monomers[23]/CA
	+ $bond:bb24 @bond:MonomerTypes/bb $atom:monomers[23]/CA $atom:monomers[24]/CA
	+ $bond:bb25 @bond:MonomerTypes/bb $atom:monomers[24]/CA $atom:monomers[25]/CA
	+ $bond:bb26 @bond:MonomerTypes/bb $atom:monomers[25]/CA $atom:monomers[26]/CA
	+ $bond:bb27 @bond:MonomerTypes/bb $atom:monomers[26]/CA $atom:monomers[27]/CA
	+ $bond:bb28 @bond:MonomerTypes/bb $atom:monomers[27]/CA $atom:monomers[28]/CA
	+ $bond:bb29 @bond:MonomerTypes/bb $atom:monomers[28]/CA $atom:monomers[29]/CA
	+ $bond:bb30 @bond:MonomerTypes/bb $atom:monomers[29]/CA $atom:monomers[30]/CA
	+ $bond:bb31 @bond:MonomerTypes/bb $atom:monomers[30]/CA $atom:monomers[31]/CA
	+ $bond:bb32 @bond:MonomerTypes/bb $atom:monomers[31]/CA $atom:monomers[32]/CA
	+ $bond:bb33 @bond:MonomerTypes/bb $atom:monomers[32]/CA $atom:monomers[33]/CA
	+ $bond:bb34 @bond:MonomerTypes/bb $atom:monomers[33]/CA $atom:monomers[34]/CA
	+ $bond:bb35 @bond:MonomerTypes/bb $atom:monomers[34]/CA $atom:monomers[35]/CA
	+ $bond:bb36 @bond:MonomerTypes/bb $atom:monomers[35]/CA $atom:monomers[36]/CA
	+ $bond:bb37 @bond:MonomerTypes/bb $atom:monomers[36]/CA $atom:monomers[37]/CA
	+ $bond:bb38 @bond:MonomerTypes/bb $atom:monomers[37]/CA $atom:monomers[38]/CA
	+ $bond:bb39 @bond:MonomerTypes/bb $atom:monomers[38]/CA $atom:monomers[39]/CA
	+ $bond:bb40 @bond:MonomerTypes/bb $atom:monomers[39]/CA $atom:monomers[40]/CA
	+ $bond:bb41 @bond:MonomerTypes/bb $atom:monomers[40]/CA $atom:monomers[41]/CA
	+ $bond:bb42 @bond:MonomerTypes/bb $atom:monomers[41]/CA $atom:monomers[42]/CA
	+ $bond:bb43 @bond:MonomerTypes/bb $atom:monomers[42]/CA $atom:monomers[43]/CA
	+ $bond:bb44 @bond:MonomerTypes/bb $atom:monomers[43]/CA $atom:monomers[44]/CA
	+ $bond:bb45 @bond:MonomerTypes/bb $atom:monomers[44]/CA $atom:monomers[45]/CA
	+ $bond:bb46 @bond:MonomerTypes/bb $atom:monomers[45]/CA $atom:monomers[46]/CA
	+ $bond:bb47 @bond:MonomerTypes/bb $atom:monomers[46]/CA $atom:monomers[47]/CA
	+ $bond:bb48 @bond:MonomerTypes/bb $atom:monomers[47]/CA $atom:monomers[48]/CA
	+ $bond:bb49 @bond:MonomerTypes/bb $atom:monomers[48]/CA $atom:monomers[49]/CA
	+ }
	+
	+ # These lines of moltemplate script above were generated in python:
	+ # for i in range(0,49):
	+ # print(' $bond:bb'+str(i+1)+' @bond:MonomerTypes/bb $atom:monomers['
	+ # +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA')
	+
	+ # Finally, create a molecule ID number for this large polymer object
	+
	+ create_var { $mol }
	+
	+} # RandomHeteropolymer
	+
	+
	+
	+# Angle, dihedral and improper interactions will be generated
	+# automatically according to the instructions in "monomers.lt"
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..11f2d48fa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/moltemplate_files/system.lt
	@@ -0,0 +1,33 @@
	+# LAMMPS supports a large number of force-field styles. We must select
	+# which ones we need. This information belongs in the "In Init" section (and
	+# (you can specify it anywhere in your LT files, multiple times if you like).
	+# If different molecules use different force-field styles, you can use hybrid
	+# styles. (In this example the molecules share the same pair_style.)
	+
	+write_once("In Init") {
	+ units real
	+ atom_style full
	+ bond_style harmonic
	+ angle_style harmonic
	+ dihedral_style opls
	+ pair_style lj/cut 9.0
	+ # If you have charged molecules immersed in a salty implicit
	+ # solvent, you might try something like this this instead:
	+ # pair_style lj/cut/coul/debye 0.1 9.0
	+ pair_modify mix arithmetic
	+ dielectric 80.0
	+ special_bonds lj 0.0 0.0 0.0
	+}
	+
	+
	+write_once("Data Boundary") {
	+ 0.0 150.0 xlo xhi
	+ 0.0 150.0 ylo yhi
	+ 0.0 150.0 zlo zhi
	+}
	+
	+
	+import "polymer.lt"
	+
	+polymer = new RandomHeteropolymer
	+
	diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt
	new file mode 100644
	index 000000000..5e08f03cb
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/run.in.nvt
	@@ -0,0 +1,29 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+timestep 2.0
	+dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+fix fxlan all langevin 300.0 300.0 120 48279
	+fix fxnve all nve
	+
	+# Temperature = 500 degrees
	+
	+run 500000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/README.TXT b/tools/moltemplate/examples/CG_misc/translocation/README.TXT
	new file mode 100644
	index 000000000..b9bac96d5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/README.TXT
	@@ -0,0 +1,23 @@
	+
	+This example contains a (crude and somewhat simple) example of
	+the translocation of a (rather short) polymer through a hole in a wall,
	+surrounded by an explicit LJ solvent.
	+
	+(I used a short polymer because a longer polymer would require a larger box.
	+ But this example looked more impressive visually when I used a smaller box.)
	+----
	+Note: You must compile LAMMPS with the optional "RIGID" package installed. To
	+ do this, go to the "src" directory of your lammps installation and type:
	+ make yes-RIGID
	+ make clean-all
	+ make NAME_OF_TARGET #<--("make ubuntu", "make g++", "make linux".)
	+----
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_run.sh b/tools/moltemplate/examples/CG_misc/translocation/README_run.sh
	new file mode 100755
	index 000000000..e8e13dec7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/README_run.sh
	@@ -0,0 +1,19 @@
	+# This is just an example.
	+#
	+# Note: The "run.in.nvt" file is a LAMMPS input script which attempts to read
	+# the input scripts and data files you created with moltemplate:
	+# system.in.init, system.in.settings, system.data
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.nvt
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh b/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh
	new file mode 100755
	index 000000000..acc5fbbaa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/README_visualise.txt b/tools/moltemplate/examples/CG_misc/translocation/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/translocation/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..74e373532
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,1995 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 1716 !NATOM
	+ 1 1 1 1 0.000000 10.0000 0
	+ 2 2 1 1 0.000000 10.0000 0
	+ 3 3 1 1 0.000000 10.0000 0
	+ 4 4 1 1 0.000000 10.0000 0
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	+ 35 !NBOND: bonds
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	+
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	+
	+ 9 !NPHI: dihedrals
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/images/walls+solvent+polymer_t=0.jpg b/tools/moltemplate/examples/CG_misc/translocation/images/walls+solvent+polymer_t=0.jpg
	new file mode 100644
	index 000000000..c1dcc4c18
	Binary files /dev/null and b/tools/moltemplate/examples/CG_misc/translocation/images/walls+solvent+polymer_t=0.jpg differ
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt
	new file mode 100644
	index 000000000..ee7bdac7e
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt
	@@ -0,0 +1,105 @@
	+ # ----------------------------------------------------------------------
	+ # -- General comment: --
	+ # -- The write() and write_once() commands create and append text to --
	+ # -- files (replacing variables beginning with @ or $ with counters.) --
	+ # -- File names beginning with "In " or "Data " are special. --
	+ # -- They will be pasted into the LAMMPS input script and --
	+ # -- data files which are generated by moltemplate. The syntax --
	+ # -- of these files is exactly the same as the syntax from the --
	+ # -- corresponding sections of a LAMMPS input script or data file. --
	+ # ----------------------------------------------------------------------
	+
	+
	+Monomer {
	+
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:CA $mol:... @atom:CA 0.0 0.000 0.4000 0.00000
	+ $atom:R1 $mol:... @atom:R 0.0 0.000 1.000 1.000
	+ $atom:R2 $mol:... @atom:R 0.0 0.000 1.000 -1.000
	+ }
	+
	+ # Note: The "..." in "$mol:..." tells moltemplate that this molecule may
	+ # be a part of a larger molecule, and (if so) to use the larger
	+ # parent object's molecule id number as it's own
	+
	+
	+ # atom-type mass
	+
	+ write_once("Data Masses") {
	+ @atom:CA 13.0
	+ @atom:R 50.0
	+ }
	+
	+ # atom-type atom-type epsilon sigma
	+
	+ write_once("In Settings") {
	+ pair_coeff @atom:CA @atom:CA 0.05 2.0
	+ pair_coeff @atom:R @atom:R 0.50 2.0
	+ }
	+
	+ # bond-id bond-type atom-id1 atom-id2
	+
	+ write("Data Bonds") {
	+ $bond:CR1 @bond:sidechain $atom:CA $atom:R1
	+ $bond:CR2 @bond:sidechain $atom:CA $atom:R2
	+ }
	+
	+ # bond-type k r0
	+
	+ write_once("Data Bond Coeffs") {
	+ @bond:sidechain 30.0 1.2
	+ @bond:bb 30.0 2.0 # "bb" shorthand for "backbone"
	+ }
	+
	+ # Although there's no need to define angular interactions (because this
	+ # "molecule" only contains two atoms), we define the settings for angles
	+ # or dihedrals which might be present later when we build a polymer.
	+
	+ # angle-type k theta0
	+
	+ write_once("Data Angle Coeffs") {
	+ @angle:backbone 50.00 160
	+ @angle:sidechain 50.00 120
	+ @angle:RCR 50.00 120
	+ }
	+
	+ # dihedral-type K1 K2 K3 K4
	+
	+ write_once("Data Dihedral Coeffs") {
	+ @dihedral:backbn 1.411036 -0.271016 3.145034 0.0
	+ }
	+
	+ # Rules for determining 3 and 4-body bonded interactions by type
	+
	+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:*
	+ @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:*
	+ @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:*
	+ }
	+
	+ # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
	+ }
	+
	+} # Monomer
	+
	+
	+
	+
	+
	+
	+# -------------------------------------------------------------------------
	+# Heteropolymers:
	+#
	+# There is a similar example for heteropolymers which is distributed online
	+# bundled with the moltemplate software. It is named "2bead_heteropolymer",
	+# and it demonstrates how to share backbone (CA) atoms, bonds and angles
	+# (so that you don't have to define them seperately for each type of monomer).
	+# -------------------------------------------------------------------------
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt
	new file mode 100644
	index 000000000..d7ab89dc3
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt
	@@ -0,0 +1,35 @@
	+import "monomer.lt"
	+
	+Polymer {
	+
	+ # Make a chain of monomers
	+ monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
	+
	+
	+ # Now, link the monomers together this way:
	+ write("Data Bonds") {
	+ $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
	+ $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
	+ $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
	+ $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
	+ $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
	+ $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
	+ $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
	+ $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
	+ $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
	+ $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
	+ $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
	+ }
	+
	+ create_var { $mol } # Create a molecule ID number for this polymer
	+
	+ # This causes monomer[0], monomer[1], ... to share the same molecule counter
	+ # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
	+ # for a counter of that type in a parent molecule or earlier ancestor.
	+
	+} # Polymer
	+
	+
	+
	+# Angle, dihedral and improper interactions will be generated
	+# automatically according to the instructions in "monomer.lt"
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt
	new file mode 100644
	index 000000000..1073a58a1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt
	@@ -0,0 +1,23 @@
	+###################### SOLVENT #########################
	+
	+import "solvent_single.lt"
	+
	+# Fill the simulation box with a solvent.
	+# In this example, the solvent is made of many
	+# copies of "MoleculeA" (which has only one atom).
	+
	+solvent = new MoleculeA [12].move(3.0,0,0)
	+ [12].move(0,3.0,0)
	+ [12].move(0,0,3.0)
	+
	+# To start with a reasonable conformation, it's a good idea to delete the
	+# solvent where the walls or the polymer is going to be. Here we do it manually:
	+
	+delete solvent[][][2] # <-- 1st wall will go here
	+delete solvent[][][8] # <-- 2nd wall will go here
	+delete solvent[6-7][0-8][5-6] # <-- polymer will go here
	+
	+# Alternate notation:
	+# [a:b] notation also works, however the "b" is a strict upper bound...
	+# ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]"
	+# [a*b] notation also works, and is equivalent to [a-b]
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt
	new file mode 100644
	index 000000000..8057e3c6f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt
	@@ -0,0 +1,22 @@
	+# The two files "solvent_single.lt" and "wall_single.lt"
	+# define two very simple molecules containing one atom each.
	+# Both atoms have a similar size (the have the same sigma parameter).
	+
	+
	+MoleculeA {
	+
	+ # atomID molID atomType charge x y z
	+ write("Data Atoms") {
	+ $atom:a $mol:. @atom:a 0.0 0.0 0.0 0.0
	+ }
	+ write_once("Data Masses") {
	+ @atom:a 10.0
	+ }
	+ write_once("In Settings") {
	+ # i j epsilon sigma cutoff
	+ pair_coeff @atom:a @atom:a 0.60 3.0 7.5 #<--attractive
	+ group groupA type @atom:a #(Atoms of this type belong to the "A" group)
	+ }
	+
	+}
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..41cc81900
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt
	@@ -0,0 +1,53 @@
	+
	+# LAMMPS supports a large number of force-field styles. We must select
	+# which ones we need. This information belongs in the "In Init" section (and
	+# (you can specify it anywhere in your LT files, multiple times if you like).
	+# If different molecules use different force-field styles, you can use hybrid
	+# styles. (In this example the molecules share the same pair_style.)
	+
	+write_once("In Init") {
	+ units real
	+ atom_style full
	+ bond_style harmonic
	+ angle_style harmonic
	+ dihedral_style opls
	+ pair_style lj/cut 9.0
	+ # If you have charged molecules immersed in a salty implicit
	+ # solvent, you might try something like this this instead:
	+ # pair_style lj/cut/coul/debye 0.1 9.0
	+ pair_modify mix arithmetic
	+ dielectric 80.0
	+ special_bonds lj 0.0 0.0 0.0
	+}
	+
	+
	+write_once("Data Boundary") {
	+ 0.0 36.0 xlo xhi
	+ 0.0 36.0 ylo yhi
	+ 0.0 36.0 zlo zhi
	+}
	+
	+
	+import "solvent.lt"
	+
	+import "walls.lt"
	+
	+import "polymer.lt"
	+
	+polymer = new Polymer
	+polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis
	+polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
	+
	+
	+
	+####################### Notes: #########################
	+#
	+# In this example we deleted solvent and wall molecule objects.
	+# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
	+# from existing molecules. For example to delete an atom in the middle
	+# of the polymer try this. (Bonds and other interactions will also be removed.)
	+# delete polymer/monomers[6]/CA
	+# To delete a bond, try this
	+# delete polymer/bb6
	+# Note: This will not delete the angular bonded interactions. Delete them too.
	+# Note: In both cases the two molecule fragments will keep the same mol counter.
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt
	new file mode 100644
	index 000000000..79275a06b
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt
	@@ -0,0 +1,21 @@
	+# The two files "solvent_single.lt" and "wall_single.lt"
	+# define two very simple molecules containing one atom each.
	+# Both atoms have a similar size (the have the same sigma parameter).
	+
	+MoleculeB {
	+
	+ # atomID molID atomType charge x y z
	+ write("Data Atoms") {
	+ $atom:b $mol:. @atom:b 0.0 0.0 0.0 0.0
	+ }
	+ write_once("Data Masses") {
	+ @atom:b 10.0
	+ }
	+ write_once("In Settings") {
	+ # i j epsilon sigma cutoff
	+ pair_coeff @atom:b @atom:b 0.05 3.0 7.5 #<--repulsive (approximately)
	+ group groupB type @atom:b #(Atoms of this type belong to the "B" group)
	+ }
	+
	+}
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt
	new file mode 100644
	index 000000000..dcccac941
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt
	@@ -0,0 +1,23 @@
	+####################### WALLS ##########################
	+
	+import "wall_single.lt"
	+
	+# Create a wall at position z=6.0 (6.0 = 2*3.0)
	+
	+wall1 = new MoleculeB [12].move(3.0, 0, 0)
	+ [12].move(0, 3.0, 0)
	+
	+wall1[][].move(0,0,6.0)
	+
	+# Create a second wall at position z=24.0 (24.0 = 8*3.0)
	+
	+wall2 = new MoleculeB [12].move(3.0, 0, 0)
	+ [12].move(0, 3.0, 0)
	+
	+wall2[][].move(0,0,24.0)
	+
	+# Now delete some of the molecules in "wall2" to create a hole.
	+
	+delete wall2[6-7][6-9]
	+delete wall2[5-8][7-8]
	+
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.npt b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt
	new file mode 100644
	index 000000000..4a0f756a1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt
	@@ -0,0 +1,61 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 1.0
	+dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 500 # time interval for printing out "thermo" data
	+
	+
	+velocity groupB zero angular
	+velocity groupB zero linear
	+# (I'm not sure if the two lines above are necessary, but they don't hurt.)
	+
	+# This next line is somewhat controversial. Feel free to delete this next line
	+
	+fix Ffreezestuff groupB rigid single force * off off off torque * off off off
	+
	+#(Neither Trung or Steve Plimpton use fix rigid for immobilizing objects, but
	+# I noticed that at NPT, it does a better job of maintaining the correct volume)
	+
	+# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
	+# forces between immobilized atoms.
	+neigh_modify exclude group groupB groupB
	+
	+
	+# ------------------- NPT -----------------------
	+
	+# Only the groupB atoms are immobile.
	+
	+group mobile subtract all groupB
	+
	+# The next two lines recalculate the temperature
	+# using only the mobile degrees of freedom:
	+
	+compute tempMobile mobile temp
	+compute pressMobile all pressure tempMobile
	+
	+thermo_style custom step c_tempMobile c_pressMobile temp press vol
	+
	+# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction
	+
	+fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile
	+
	+fix_modify fMoveStuff temp tempMobile
	+
	+run 60000
	+
	+write_restart system_after_npt.rst
	diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt
	new file mode 100644
	index 000000000..8ef52b1ed
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt
	@@ -0,0 +1,44 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 1.0
	+dump 1 all custom 100 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 100 # time interval for printing out "thermo" data
	+
	+
	+# Optional: Improve efficiency by omitting the calcuation of interactions
	+# between immobile atoms. (Note: This is not optional under NPT conditions.)
	+neigh_modify exclude group groupB groupB
	+
	+# Only the groupB atoms are immobile.
	+group mobile subtract all groupB
	+
	+# The next two lines recalculate the temperature
	+# using only the mobile degrees of freedom:
	+
	+compute tempMobile mobile temp
	+compute pressMobile all pressure tempMobile
	+
	+# Integrate the equations of motion:
	+fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
	+fix_modify fMoveStuff temp tempMobile
	+
	+
	+run 200000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT
	new file mode 100644
	index 000000000..31abcd66e
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT
	@@ -0,0 +1,33 @@
	+# This directory contains examples of how to run a short simulation of a
	+# coarse-grained protein-like polymer, folding in the presence and absence of
	+# a chaperone (modeled as an attractive or repulsie spherical shell).
	+#
	+# The protein models and the chaperone models are described and used here:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+# ...and also here:
	+# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
	+#
	+# (In the "frustrated+minichaperone" directory, the protein is
	+# placed outside the chaperone sphere, as opposed to inside.)
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) These examples require the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) They also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+#
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files in each directory.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
	new file mode 100644
	index 000000000..a52f73ff7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
	@@ -0,0 +1,32 @@
	+# This directory demonstrates how to run a long simulation of
	+# the "frustrated" coarse-grained protein confined in a frustrated
	+# coarse-grained chaperonin (R=6, h=0.475) as described in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+#
	+# Note: If you want to use a "hydrophilic" chaperone (with h=0.0
	+# instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475"
	+# (at the end of "system.lt") with "CHAP_INTERIOR_H0"
	+#
	+# Because this process takes a long time (even with the help of the chaperone)
	+# I save the data relatively infrequently.
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
	new file mode 100755
	index 000000000..45bd2d451
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
	new file mode 100755
	index 000000000..f2462426f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -r table*.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..9e34246f8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,86 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 28 !NATOM
	+ 1 1 2 2 0.000000 1.0000 0
	+ 2 1 1 1 0.000000 1.0000 0
	+ 3 1 2 2 0.000000 1.0000 0
	+ 4 1 1 1 0.000000 1.0000 0
	+ 5 1 2 2 0.000000 1.0000 0
	+ 6 1 1 1 0.000000 1.0000 0
	+ 7 1 3 3 0.000000 1.0000 0
	+ 8 1 3 3 0.000000 1.0000 0
	+ 9 1 1 1 0.000000 1.0000 0
	+ 10 1 2 2 0.000000 1.0000 0
	+ 11 1 1 1 0.000000 1.0000 0
	+ 12 1 2 2 0.000000 1.0000 0
	+ 13 1 1 1 0.000000 1.0000 0
	+ 14 1 2 2 0.000000 1.0000 0
	+ 15 1 3 3 0.000000 1.0000 0
	+ 16 1 3 3 0.000000 1.0000 0
	+ 17 1 3 3 0.000000 1.0000 0
	+ 18 1 1 1 0.000000 1.0000 0
	+ 19 1 1 1 0.000000 1.0000 0
	+ 20 1 2 2 0.000000 1.0000 0
	+ 21 1 2 2 0.000000 1.0000 0
	+ 22 1 1 1 0.000000 1.0000 0
	+ 23 1 1 1 0.000000 1.0000 0
	+ 24 1 2 2 0.000000 1.0000 0
	+ 25 1 2 2 0.000000 1.0000 0
	+ 26 1 1 1 0.000000 1.0000 0
	+ 27 1 2 2 0.000000 1.0000 0
	+ 28 2 4 4 0.000000 100.0000 0
	+
	+ 26 !NBOND: bonds
	+ 1 2 2 3 3 4 4 5
	+ 5 6 6 7 7 8 8 9
	+ 9 10 10 11 11 12 12 13
	+ 13 14 14 15 15 16 16 17
	+ 17 18 18 19 19 20 20 21
	+ 21 22 22 23 23 24 24 25
	+ 25 26 26 27
	+
	+ 25 !NTHETA: angles
	+ 13 14 15 7 8 9 6 7 8
	+ 16 17 18 15 16 17 2 3 4
	+ 4 5 6 9 10 11 11 12 13
	+ 14 15 16 1 2 3 3 4 5
	+ 10 11 12 12 13 14 25 26 27
	+ 5 6 7 8 9 10 17 18 19
	+ 18 19 20 22 23 24 21 22 23
	+ 19 20 21 20 21 22 23 24 25
	+ 24 25 26
	+
	+ 19 !NPHI: dihedrals
	+ 1 2 3 4 2 3 4 5
	+ 3 4 5 6 4 5 6 7
	+ 8 9 10 11 9 10 11 12
	+ 10 11 12 13 11 12 13 14
	+ 12 13 14 15 15 16 17 18
	+ 16 17 18 19 17 18 19 20
	+ 18 19 20 21 19 20 21 22
	+ 20 21 22 23 21 22 23 24
	+ 22 23 24 25 23 24 25 26
	+ 24 25 26 27
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg
	new file mode 100644
	index 000000000..31853cd5a
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg
	new file mode 100644
	index 000000000..fdc5c890b
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
	new file mode 100644
	index 000000000..e43026ba9
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt
	@@ -0,0 +1,216 @@
	+# This file defines the "frustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+
	+
	+1beadFrustrated {
	+
	+ # There are 3 atom types (referred to above as B, L, and N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:B 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+ }
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679
	+ $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341
	+ $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966
	+ $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709
	+ $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737
	+ $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098
	+ $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919
	+ $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901
	+ $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617
	+ $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043
	+ $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721
	+ $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951
	+ $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019
	+ $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217
	+ $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429
	+ $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711
	+ $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358
	+ $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719
	+ $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014
	+ $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053
	+ $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748
	+ $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224
	+ $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255
	+ $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346
	+ $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166
	+ $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097
	+ $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463
	+ }
	+
	+ # bond-ID bond-Type atom-ID atom-ID
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:backbone $atom:a15 $atom:a16
	+ $bond:b16 @bond:backbone $atom:a16 $atom:a17
	+ $bond:b17 @bond:backbone $atom:a17 $atom:a18
	+ $bond:b18 @bond:backbone $atom:a18 $atom:a19
	+ $bond:b19 @bond:backbone $atom:a19 $atom:a20
	+ $bond:b20 @bond:backbone $atom:a20 $atom:a21
	+ $bond:b21 @bond:backbone $atom:a21 $atom:a22
	+ $bond:b22 @bond:backbone $atom:a22 $atom:a23
	+ $bond:b23 @bond:backbone $atom:a23 $atom:a24
	+ $bond:b24 @bond:backbone $atom:a24 $atom:a25
	+ $bond:b25 @bond:backbone $atom:a25 $atom:a26
	+ $bond:b26 @bond:backbone $atom:a26 $atom:a27
	+ }
	+
	+ # (3-body) Angles are specified below
	+
	+ # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
	+ # (These interactions are not determined by atom type.)
	+
	+ # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID
	+
	+ write('Data Dihedrals') {
	+
	+ $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8
	+ # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9
	+ # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10
	+
	+ $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16
	+ # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17
	+
	+ $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ }
	+
	+ # All consecutively bonded triplets of atoms same 3-body bond-angle
	+ # interaction parameters. Of coarse, we could specify them all explicitly
	+ # (as we did for the dihedrals above), but I wanted to show how to specify
	+ # angles by atom type instead. (You can do this for dihedrals & impropers
	+ # also.)
	+
	+ # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type
	+
	+ write_once('Data Angles By Type') {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # (The "" is a wildcard character. I use "" to denote any atom-type or
	+ # bond-type which is defined within the current namespace: 1beadFrustrated)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ }
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond-Type bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 100.0 1.0
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # angle-Type anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 13.3333333333 105.0
	+ }
	+
	+
	+ # We use tabular dihedral potentials to implement the dihedral forces.
	+ # (Actually there is a way to use Fourier series, using multiple charmm
	+ # style dihedral interactions, but it's slower and messier.)
	+
	+ write_once("In Settings") {
	+ # style file keyword
	+ dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ }
	+
	+ write_once("In Settings") {
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @atom:B
	+ group proteins type @atom:L
	+ group proteins type @atom:N
	+ }
	+
	+ # LAMMPS has many available force field styles (and atom styles).
	+ # Here, we pick the ones which work well for this molecular model:
	+
	+ write_once("In Init") {
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+} # 1beadFrustrated
	+
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
	new file mode 100644
	index 000000000..54e2de437
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt
	@@ -0,0 +1,85 @@
	+import "1beadFrustrated.lt"
	+
	+
	+# Alternate starting conformation (same molecule):
	+
	+
	+1beadMisfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated".
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876
	+ $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251
	+ $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085
	+ $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451
	+ $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135
	+ $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977
	+ $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409
	+ $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275
	+ $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938
	+ $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398
	+ $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186
	+ $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916
	+ $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704
	+ $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331
	+ $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056
	+ $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167
	+ $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633
	+ $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523
	+ $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791
	+ $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346
	+ $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555
	+ $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946
	+ $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493
	+ $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934
	+ $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086
	+ $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181
	+ $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868
	+ }
	+
	+} # 1beadMisfolded
	+
	+
	+1beadUnfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated"
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0
	+ $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8
	+ $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8
	+ $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0
	+ $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0
	+ $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8
	+ $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8
	+ $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0
	+ $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0
	+ $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8
	+ $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8
	+ $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0
	+ $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0
	+ $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8
	+ $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8
	+ $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2
	+ $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2
	+ $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6
	+ $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6
	+ $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2
	+ $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2
	+ $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6
	+ $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6
	+ $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2
	+ $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2
	+ $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6
	+ $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6
	+ }
	+
	+} # 1beadUnfolded
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
	new file mode 100644
	index 000000000..8266d2a89
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt
	@@ -0,0 +1,41 @@
	+# Here we define a trivial molecule containing only one particle.
	+
	+Chaperonin {
	+
	+ # atomID molID atomType charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:C $mol @atom:C 0.0 0.0 0.0 0.0
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:C 100.0
	+ }
	+
	+ write_once("In Settings") {
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+ # i j epsilon sigma K L
	+
	+ pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperonins type @atom:C
	+ }
	+
	+
	+ # Specify which pair_styles, and atom styles work well with
	+ # this model. (Again this can be overridden later.)
	+
	+ write_once("In Init") {
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
	+ }
	+
	+} # Chaperonin
	+
	+# We have not specified how this particle interacts with other particles
	+# besides itself. Later on you must do this.
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
	new file mode 100755
	index 000000000..9b86809cc
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
	@@ -0,0 +1,87 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between atoms in the
	+# protein and a chaperone provided in the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# This is stored in a tabulated force field with a singularity at a distance R.
	+#
	+# To calculate the table for interaction between
	+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
	+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181
	+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
	+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True
	+
	+from math import *
	+import sys
	+
	+def U(r, eps, sigma, R, h):
	+ #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 4.0piRR4.0eps(pow((sigma/R), 12.0)
	+ - h*pow((sigma/R), 6.0))
	+ xp = sigma/(r+R)
	+ xm = sigma/(r-R)
	+ term10 = pow(xm, 10.0) - pow(xp, 10.0)
	+ term4 = pow(xm, 4.0) - pow(xp, 4.0)
	+ return 4.0pieps(R/r) (0.2term10 - 0.5h*term4)
	+
	+def F(r, eps, sigma, R, h):
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 0.0
	+ product_term_a = U(r, eps, sigma, R, h) / r
	+ ixp = (r+R)/sigma
	+ ixm = (r-R)/sigma
	+ dix_dr = 1.0/sigma
	+ term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
	+ term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0))
	+ product_term_b = 4.0epspi(R/r) (0.2term10 - 0.5h*term4)
	+ return product_term_a + product_term_b
	+
	+
	+class InputError(Exception):
	+ """ A generic exception object containing a string for error reporting.
	+
	+ """
	+ def __init__(self, err_msg):
	+ self.err_msg = err_msg
	+ def __str__(self):
	+ return self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+if len(sys.argv) < 8:
	+ sys.stderr.write("Error: expected 7 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
	+ sys.exit(-1)
	+
	+epsilon = float(sys.argv[1])
	+sigma = float(sys.argv[2])
	+R = float(sys.argv[3])
	+h = float(sys.argv[4])
	+rmin = float(sys.argv[5])
	+rmax = float(sys.argv[6])
	+N = int(sys.argv[7])
	+
	+subtract_Urcut = False
	+if len(sys.argv) == 9:
	+ subtract_Urcut = True
	+rcut = rmax
	+
	+for i in range(0,N):
	+ r = rmin + i*(rmax-rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma, R, h)
	+ F_r = F(r, epsilon, sigma, R, h)
	+ if subtract_Urcut:
	+ U_r -= U(rcut, epsilon, sigma, R, h)
	+ if (r >= rcut) or (i==N-1):
	+ U_r = 0.0
	+ F_r = 0.0
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
	new file mode 100755
	index 000000000..34c66418a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py
	@@ -0,0 +1,67 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of dihedral angle interactions used in the alpha-helix
	+# and beta-sheet regions of the frustrated protein model described in
	+# provided in figure 8 of the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# Note that the "A" and "B" parameters were incorrectly reported to be
	+# 5.4epsilon and 6.0epsilon. The values used were 5.6 and 6.0 epsilon.
	+# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
	+# and 180 degrees, respectively. Both expA and expB were 6.0.
	+#
	+# To generate the table used for the alpha-helix (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+# To generate the table used for the beta-sheets (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+#
	+# (If you're curious as to why I set the location of the minima at phi_alpha
	+# to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
	+# I think the correct value turns out to be something closer to 50 degrees.)
	+
	+
	+from math import *
	+import sys
	+
	+
	+# The previous version included the repulsive core term
	+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = pow(cos(0.5(phi-phiA)conv_units), expA)
	+ termB = pow(cos(0.5(phi-phiB)conv_units), expB)
	+ return -AtermA - BtermB
	+
	+# The previous version included the repulsive core term
	+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = (0.5sin(0.5(phi-phiA)conv_units)
	+ expA * pow(cos(0.5(phi-phiA)conv_units), expA-1.0))
	+ termB = (0.5sin(0.5(phi-phiB)conv_units)
	+ expB * pow(cos(0.5(phi-phiB)conv_units), expB-1.0))
	+ return -conv_units(AtermA + B*termB)
	+
	+if len(sys.argv) != 10:
	+ sys.stderr.write("Error: expected 9 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
	+ sys.exit(-1)
	+
	+A = float(sys.argv[1])
	+phiA = float(sys.argv[2])
	+expA = float(sys.argv[3])
	+B = float(sys.argv[4])
	+phiB = float(sys.argv[5])
	+expB = float(sys.argv[6])
	+phi_min = float(sys.argv[7])
	+phi_max = float(sys.argv[8])
	+N = int(sys.argv[9])
	+
	+for i in range(0,N):
	+ phi = phi_min + i*(phi_max - phi_min)/(N-1)
	+ U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..d70ea9b1f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt
	@@ -0,0 +1,45 @@
	+write_once("Data Boundary") {
	+ 0.0 20.0 xlo xhi
	+ 0.0 20.0 ylo yhi
	+ 0.0 20.0 zlo zhi
	+}
	+
	+
	+import "1beadFrustrated_variants.lt"
	+import "chaperonin.lt"
	+
	+
	+protein = new 1beadMisfolded # (frustrated protein, misfolded conformation)
	+chaperinin = new Chaperonin # (hollow chaperonin cavity. usually immobile)
	+
	+
	+
	+# ---- Now define interactions between the atoms in the protein ----
	+# ---- (named "B", "L", "N") and the atom which represents the ----
	+# ---- chaperone ("C"). These interactions are tabulated. ----
	+
	+write_once("In Settings") {
	+ pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475
	+ pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L table table_chaperonin_h=0.dat CH_H0
	+ pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N table table_chaperonin_h=0.dat CH_H0
	+}
	+
	+# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475)
	+# then replace "table_chaperonin_h=0_475.dat CH_H0.475"
	+# with "table_chaperonin_h=0.dat CH_H0"
	+
	+# LAMMPS has many available force field styles (and atom styles). Here we
	+# select the ones which work well for the full combine system. (This should
	+# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt")
	+
	+
	+write_once("In Init") {
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+}
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
	new file mode 100644
	index 000000000..675d228a9
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
	@@ -0,0 +1,1188 @@
	+# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
	+# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
	+
	+CH_H0.475
	+N 1181 R 0.00000000001 5.9
	+
	+1 0.00000000001 -0.018422088583 0.0
	+2 0.005 -0.0184221525389 2.55824082873e-05
	+3 0.01 -0.0184223444081 5.11654127471e-05
	+4 0.015 -0.018422664195 7.67496107175e-05
	+5 0.02 -0.0184231119071 0.000102335598797
	+6 0.025 -0.018423687555 0.000127923973785
	+7 0.03 -0.0184243911519 0.000153515332637
	+8 0.035 -0.0184252227143 0.000179110272379
	+9 0.04 -0.0184261822615 0.000204709390236
	+10 0.045 -0.0184272698161 0.000230313283607
	+11 0.05 -0.0184284854033 0.000255922550119
	+12 0.055 -0.0184298290516 0.000281537787625
	+13 0.06 -0.0184313007922 0.000307159594253
	+14 0.065 -0.0184329006595 0.000332788568419
	+15 0.07 -0.0184346286908 0.000358425308862
	+16 0.075 -0.0184364849265 0.000384070414671
	+17 0.08 -0.0184384694099 0.000409724485298
	+18 0.085 -0.0184405821873 0.000435388120601
	+19 0.09 -0.018442823308 0.000461061920867
	+20 0.095 -0.0184451928244 0.000486746486835
	+21 0.1 -0.0184476907918 0.000512442419724
	+22 0.105 -0.0184503172686 0.00053815032126
	+23 0.11 -0.018453072316 0.000563870793707
	+24 0.115 -0.0184559559985 0.00058960443989
	+25 0.12 -0.0184589683834 0.000615351863219
	+26 0.125 -0.0184621095411 0.000641113667723
	+27 0.13 -0.018465379545 0.000666890458074
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	+1061 5.3 86.6526140455 -1342.159288
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	+1064 5.315 109.431036641 -1710.97671817
	+1065 5.32 118.34570442 -1857.03509508
	+1066 5.325 128.023885682 -2016.59672751
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	+1068 5.335 149.961330771 -2381.80339751
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	+1070 5.345 175.900682252 -2819.32713038
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	+1072 5.355 206.640864322 -3344.87165027
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	+1074 5.365 243.155777879 -3977.87038879
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	+1082 5.405 475.24510682 -8165.94271045
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	+1094 5.465 1396.36333377 -26293.2916416
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	+1101 5.5 2755.46254268 -55233.3736945
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	+1103 5.51 3373.50319557 -68925.0588203
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	+1113 5.56 9886.23853195 -224080.892415
	+1114 5.565 11079.6234321 -253952.586497
	+1115 5.57 12433.0873442 -288221.54474
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	+1118 5.585 17711.0535455 -425164.019948
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	+1120 5.595 22581.8195717 -555302.100981
	+1121 5.6 25555.5722525 -636199.454754
	+1122 5.605 28965.5154724 -730129.879058
	+1123 5.61 32882.4127048 -839400.097247
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	+1128 5.635 63583.9274287 -1733684.84106
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	+1130 5.645 83832.0618829 -2349991.60166
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	+1133 5.66 128821.420452 -3770283.30061
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	+1141 5.7 447638.654038 -14850512.384
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	+1143 5.71 627289.689791 -21529994.6762
	+1144 5.715 745847.124656 -26049566.1236
	+1145 5.72 889541.417924 -31624736.2614
	+1146 5.725 1064303.6889 -38527980.3963
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	+1148 5.735 1538935.10642 -57819017.4811
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	+1150 5.745 2257134.5845 -88139540.3817
	+1151 5.75 2749142.49547 -109506722.176
	+1152 5.755 3361811.73098 -136653799.897
	+1153 5.76 4128170.65016 -171313840.077
	+1154 5.765 5091272.07333 -215792744.495
	+1155 5.77 6307548.29223 -273176998.31
	+1156 5.775 7851398.52158 -347623759.363
	+1157 5.78 9821503.74726 -444768835.455
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	+1159 5.79 15612604.744 -740806327.342
	+1160 5.795 19850012.3018 -964919124.004
	+1161 5.8 25388097.1921 -1265085490.72
	+1162 5.805 32674911.255 -1670073366.45
	+1163 5.81 42330627.3386 -2220716617.13
	+1164 5.815 55220893.742 -2975502155.22
	+1165 5.82 72564721.5485 -4019002953.22
	+1166 5.825 96094798.4335 -5474746758.15
	+1167 5.83 128298297.388 -7525081897.32
	+1168 5.835 172782757.396 -10442221387.6
	+1169 5.84 234838762.891 -14637386017.7
	+1170 5.845 322316442.616 -20739670704.4
	+1171 5.85 447009526.718 -29724465089.5
	+1172 5.855 626872755.056 -43125823862.6
	+1173 5.86 889629660.718 -63393502739.0
	+1174 5.865 1278740106.83 -94503868935.1
	+1175 5.87 1863446791.23 -1.43025101229e+11
	+1176 5.875 2756012237.96 -2.20012469835e+11
	+1177 5.88 4141901662.1 -3.44454801129e+11
	+1178 5.885 6333810219.82 -5.49690750348e+11
	+1179 5.89 9870702215.02 -8.95661856872e+11
	+1180 5.895 15704120493.1 -1.49296797827e+12
	+1181 5.9 25558689542.6 -2.55153879404e+12
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
	new file mode 100644
	index 000000000..2ad6d7b69
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
	@@ -0,0 +1,1187 @@
	+# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
	+
	+CH_H0
	+N 1181 R 0.00000000001 5.9
	+
	+1 0.00000000001 8.31299178857e-07 0.0
	+2 0.005 8.31311879342e-07 -5.08022586688e-09
	+3 0.01 8.31349981758e-07 -1.01608369733e-08
	+4 0.015 8.31413488996e-07 -1.52422186449e-08
	+5 0.02 8.31502405871e-07 -2.03247562721e-08
	+6 0.025 8.31616739127e-07 -2.54088353865e-08
	+7 0.03 8.31756497437e-07 -3.04948417048e-08
	+8 0.035 8.319216914e-07 -3.55831611709e-08
	+9 0.04 8.32112333547e-07 -4.06741800058e-08
	+10 0.045 8.32328438343e-07 -4.57682847516e-08
	+11 0.05 8.32570022183e-07 -5.08658623183e-08
	+12 0.055 8.328371034e-07 -5.59673000292e-08
	+13 0.06 8.33129702263e-07 -6.10729856679e-08
	+14 0.065 8.33447840983e-07 -6.61833075238e-08
	+15 0.07 8.33791543713e-07 -7.12986544391e-08
	+16 0.075 8.34160836552e-07 -7.64194158551e-08
	+17 0.08 8.34555747546e-07 -8.15459818584e-08
	+18 0.085 8.34976306696e-07 -8.66787432278e-08
	+19 0.09 8.35422545957e-07 -9.18180914814e-08
	+20 0.095 8.35894499243e-07 -9.69644189231e-08
	+21 0.1 8.36392202433e-07 -1.0211811869e-07
	+22 0.105 8.36915693374e-07 -1.07279584798e-07
	+23 0.11 8.37465011883e-07 -1.12449212192e-07
	+24 0.115 8.38040199757e-07 -1.17627396792e-07
	+25 0.12 8.38641300774e-07 -1.22814535539e-07
	+26 0.125 8.392683607e-07 -1.28011026445e-07
	+27 0.13 8.39921427291e-07 -1.33217268641e-07
	+28 0.135 8.40600550305e-07 -1.38433662423e-07
	+29 0.14 8.41305781504e-07 -1.43660609303e-07
	+30 0.145 8.42037174658e-07 -1.48898512057e-07
	+31 0.15 8.42794785557e-07 -1.54147774771e-07
	+32 0.155 8.43578672015e-07 -1.59408802894e-07
	+33 0.16 8.44388893873e-07 -1.64682003285e-07
	+34 0.165 8.45225513015e-07 -1.69967784262e-07
	+35 0.17 8.46088593367e-07 -1.75266555654e-07
	+36 0.175 8.46978200908e-07 -1.80578728847e-07
	+37 0.18 8.4789440368e-07 -1.85904716839e-07
	+38 0.185 8.48837271792e-07 -1.91244934288e-07
	+39 0.19 8.49806877432e-07 -1.96599797561e-07
	+40 0.195 8.50803294874e-07 -2.01969724788e-07
	+41 0.2 8.51826600486e-07 -2.07355135913e-07
	+42 0.205 8.52876872743e-07 -2.12756452745e-07
	+43 0.21 8.5395419223e-07 -2.18174099007e-07
	+44 0.215 8.55058641658e-07 -2.23608500394e-07
	+45 0.22 8.56190305871e-07 -2.29060084623e-07
	+46 0.225 8.57349271858e-07 -2.34529281482e-07
	+47 0.23 8.5853562876e-07 -2.40016522891e-07
	+48 0.235 8.59749467885e-07 -2.4552224295e-07
	+49 0.24 8.60990882715e-07 -2.51046877993e-07
	+50 0.245 8.62259968921e-07 -2.56590866647e-07
	+51 0.25 8.63556824372e-07 -2.62154649881e-07
	+52 0.255 8.64881549149e-07 -2.67738671065e-07
	+53 0.26 8.66234245555e-07 -2.73343376025e-07
	+54 0.265 8.67615018129e-07 -2.78969213098e-07
	+55 0.27 8.69023973658e-07 -2.84616633187e-07
	+56 0.275 8.70461221189e-07 -2.90286089823e-07
	+57 0.28 8.71926872044e-07 -2.95978039217e-07
	+58 0.285 8.73421039834e-07 -3.0169294032e-07
	+59 0.29 8.74943840469e-07 -3.07431254881e-07
	+60 0.295 8.76495392179e-07 -3.13193447505e-07
	+61 0.3 8.7807581552e-07 -3.18979985713e-07
	+62 0.305 8.79685233396e-07 -3.24791340003e-07
	+63 0.31 8.8132377107e-07 -3.30627983906e-07
	+64 0.315 8.82991556179e-07 -3.36490394052e-07
	+65 0.32 8.84688718753e-07 -3.42379050225e-07
	+66 0.325 8.86415391229e-07 -3.48294435432e-07
	+67 0.33 8.88171708466e-07 -3.54237035959e-07
	+68 0.335 8.89957807764e-07 -3.60207341438e-07
	+69 0.34 8.91773828877e-07 -3.66205844906e-07
	+70 0.345 8.93619914037e-07 -3.72233042875e-07
	+71 0.35 8.95496207963e-07 -3.78289435392e-07
	+72 0.355 8.97402857887e-07 -3.84375526106e-07
	+73 0.36 8.99340013567e-07 -3.90491822333e-07
	+74 0.365 9.01307827305e-07 -3.96638835124e-07
	+75 0.37 9.0330645397e-07 -4.02817079329e-07
	+76 0.375 9.05336051015e-07 -4.09027073668e-07
	+77 0.38 9.07396778494e-07 -4.152693408e-07
	+78 0.385 9.09488799088e-07 -4.21544407387e-07
	+79 0.39 9.11612278118e-07 -4.2785280417e-07
	+80 0.395 9.13767383571e-07 -4.34195066035e-07
	+81 0.4 9.15954286119e-07 -4.40571732086e-07
	+82 0.405 9.18173159138e-07 -4.46983345718e-07
	+83 0.41 9.20424178735e-07 -4.53430454687e-07
	+84 0.415 9.22707523764e-07 -4.59913611186e-07
	+85 0.42 9.25023375853e-07 -4.66433371919e-07
	+86 0.425 9.27371919425e-07 -4.72990298174e-07
	+87 0.43 9.29753341721e-07 -4.795849559e-07
	+88 0.435 9.32167832821e-07 -4.86217915785e-07
	+89 0.44 9.34615585674e-07 -4.9288975333e-07
	+90 0.445 9.37096796117e-07 -4.99601048932e-07
	+91 0.45 9.39611662902e-07 -5.0635238796e-07
	+92 0.455 9.4216038772e-07 -5.13144360835e-07
	+93 0.46 9.44743175226e-07 -5.19977563112e-07
	+94 0.465 9.47360233068e-07 -5.26852595561e-07
	+95 0.47 9.50011771908e-07 -5.33770064252e-07
	+96 0.475 9.52698005456e-07 -5.40730580635e-07
	+97 0.48 9.55419150489e-07 -5.47734761627e-07
	+98 0.485 9.58175426884e-07 -5.54783229699e-07
	+99 0.49 9.60967057644e-07 -5.61876612959e-07
	+100 0.495 9.63794268928e-07 -5.69015545241e-07
	+101 0.5 9.66657290077e-07 -5.76200666196e-07
	+102 0.505 9.69556353647e-07 -5.83432621378e-07
	+103 0.51 9.72491695434e-07 -5.90712062337e-07
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	+128 0.635 1.05842557863e-06 -7.90170949513e-07
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	+130 0.645 1.06641504821e-06 -8.07768105686e-07
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	+1129 5.64 73128.5560849 -2018382.72409
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	+1174 5.865 1278749299.07 -94504139730.6
	+1175 5.87 1863457472.26 -1.43025428057e+11
	+1176 5.875 2756024722.63 -2.20012867219e+11
	+1177 5.88 4141916348.74 -3.44455288186e+11
	+1178 5.885 6333827617.32 -5.49691352523e+11
	+1179 5.89 9870722980.34 -8.95662608449e+11
	+1180 5.895 15704145484.1 -1.49296892607e+12
	+1181 5.9 25558719893.6 -2.55154000294e+12
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
	new file mode 100644
	index 000000000..d660fee30
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat
	@@ -0,0 +1,735 @@
	+# Table of the potential and its negative derivative for frustrated alpha helix
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+
	+FRUSTRATED_ALPHA
	+N 360 DEGREES
	+
	+1 0.0 -2.74081145103 0.0783990792662
	+2 1.0 -2.81950869101 0.0789852583442
	+3 2.0 -2.89876136749 0.0795096391909
	+4 3.0 -2.97850675562 0.0799703813963
	+5 4.0 -3.05868032959 0.0803657243943
	+6 5.0 -3.13921584545 0.0806939935737
	+7 6.0 -3.22004543014 0.0809536062381
	+8 7.0 -3.30109967628 0.0811430773977
	+9 8.0 -3.38230774267 0.0812610253741
	+10 9.0 -3.46359746038 0.0813061772009
	+11 10.0 -3.54489544401 0.0812773738039
	+12 11.0 -3.62612720812 0.0811735749433
	+13 12.0 -3.70721728841 0.0809938639029
	+14 13.0 -3.78808936748 0.080737451911
	+15 14.0 -3.86866640485 0.0804036822781
	+16 15.0 -3.94887077101 0.0799920342374
	+17 16.0 -4.02862438516 0.0795021264757
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	+
	+# Table of the potential and its negative derivative for frustrated beta sheet
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+
	+FRUSTRATED_BETA
	+N 360 DEGREES
	+
	+1 0.0 -2.55809068762 0.0731724739818
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	+300 299.0 -0.204415345223 -0.000187994074493
	+301 300.0 -0.204844118104 0.00104532105779
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	+352 351.0 -1.92910800931 0.0659655852184
	+353 352.0 -1.9955666377 0.066945202426
	+354 353.0 -2.06298512258 0.0678849452658
	+355 354.0 -2.13132253309 0.0687827032771
	+356 355.0 -2.20053583647 0.0696363841147
	+357 356.0 -2.27057991931 0.0704439199439
	+358 357.0 -2.3414076153 0.0712032738621
	+359 358.0 -2.41296973939 0.0719124463259
	+360 359.0 -2.48521512832 0.072569481568
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
	new file mode 100644
	index 000000000..321ba3c09
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min
	@@ -0,0 +1,25 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# Optional: Make sure the pairwise energies look reasonable:
	+pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0
	+pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0
	+pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0
	+
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
	new file mode 100644
	index 000000000..7c0855cb8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt
	@@ -0,0 +1,48 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.025
	+dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+# Keep the chaperonin fixed. Only let the protein move.
	+
	+fix fxlan proteins langevin 0.25 0.25 1.0 48279
	+fix fxnve proteins nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.25
	+# which is the folding temperature for the frustrated protein
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
	+# as it was in the paper. (Hopefully folding times should be similar.)
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 50000 #(time interval for printing out "thermo" data)
	+
	+#restart 100000000 restart_nvt
	+
	+run 1000000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
	new file mode 100644
	index 000000000..ecb9adad2
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.TXT
	@@ -0,0 +1,38 @@
	+# This directory demonstrates how to run a long simulation of
	+# the "frustrated" coarse-grained protein in the presence of one
	+# or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in:
	+#
	+# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
	+# and earlier in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+#
	+# Because this process takes a long time (even with the help of the chaperone)
	+# I save the data relatively infrequently.
	+#
	+# Note: In the 2006 paper, only one protein and one chaperone was simulated.
	+# In this example, 8 proteins and 8 chaperones were simulated.
	+#
	+# Note: In this case, the chaperones appear to catalyze aggregation.
	+# This is due to an artifact in the protein model. That model
	+# was not designed to study aggregation. However the simulation
	+# is suitable for making pretty pictures (to show off moltemplate).
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
	new file mode 100755
	index 000000000..45bd2d451
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
	new file mode 100755
	index 000000000..f2462426f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -r table*.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..b0013ccc6
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,476 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 224 !NATOM
	+ 1 1 2 2 0.000000 1.0000 0
	+ 2 1 1 1 0.000000 1.0000 0
	+ 3 1 2 2 0.000000 1.0000 0
	+ 4 1 1 1 0.000000 1.0000 0
	+ 5 1 2 2 0.000000 1.0000 0
	+ 6 1 1 1 0.000000 1.0000 0
	+ 7 1 3 3 0.000000 1.0000 0
	+ 8 1 3 3 0.000000 1.0000 0
	+ 9 1 1 1 0.000000 1.0000 0
	+ 10 1 2 2 0.000000 1.0000 0
	+ 11 1 1 1 0.000000 1.0000 0
	+ 12 1 2 2 0.000000 1.0000 0
	+ 13 1 1 1 0.000000 1.0000 0
	+ 14 1 2 2 0.000000 1.0000 0
	+ 15 1 3 3 0.000000 1.0000 0
	+ 16 1 3 3 0.000000 1.0000 0
	+ 17 1 3 3 0.000000 1.0000 0
	+ 18 1 1 1 0.000000 1.0000 0
	+ 19 1 1 1 0.000000 1.0000 0
	+ 20 1 2 2 0.000000 1.0000 0
	+ 21 1 2 2 0.000000 1.0000 0
	+ 22 1 1 1 0.000000 1.0000 0
	+ 23 1 1 1 0.000000 1.0000 0
	+ 24 1 2 2 0.000000 1.0000 0
	+ 25 1 2 2 0.000000 1.0000 0
	+ 26 1 1 1 0.000000 1.0000 0
	+ 27 1 2 2 0.000000 1.0000 0
	+ 28 2 2 2 0.000000 1.0000 0
	+ 29 2 1 1 0.000000 1.0000 0
	+ 30 2 2 2 0.000000 1.0000 0
	+ 31 2 1 1 0.000000 1.0000 0
	+ 32 2 2 2 0.000000 1.0000 0
	+ 33 2 1 1 0.000000 1.0000 0
	+ 34 2 3 3 0.000000 1.0000 0
	+ 35 2 3 3 0.000000 1.0000 0
	+ 36 2 1 1 0.000000 1.0000 0
	+ 37 2 2 2 0.000000 1.0000 0
	+ 38 2 1 1 0.000000 1.0000 0
	+ 39 2 2 2 0.000000 1.0000 0
	+ 40 2 1 1 0.000000 1.0000 0
	+ 41 2 2 2 0.000000 1.0000 0
	+ 42 2 3 3 0.000000 1.0000 0
	+ 43 2 3 3 0.000000 1.0000 0
	+ 44 2 3 3 0.000000 1.0000 0
	+ 45 2 1 1 0.000000 1.0000 0
	+ 46 2 1 1 0.000000 1.0000 0
	+ 47 2 2 2 0.000000 1.0000 0
	+ 48 2 2 2 0.000000 1.0000 0
	+ 49 2 1 1 0.000000 1.0000 0
	+ 50 2 1 1 0.000000 1.0000 0
	+ 51 2 2 2 0.000000 1.0000 0
	+ 52 2 2 2 0.000000 1.0000 0
	+ 53 2 1 1 0.000000 1.0000 0
	+ 54 2 2 2 0.000000 1.0000 0
	+ 55 3 2 2 0.000000 1.0000 0
	+ 56 3 1 1 0.000000 1.0000 0
	+ 57 3 2 2 0.000000 1.0000 0
	+ 58 3 1 1 0.000000 1.0000 0
	+ 59 3 2 2 0.000000 1.0000 0
	+ 60 3 1 1 0.000000 1.0000 0
	+ 61 3 3 3 0.000000 1.0000 0
	+ 62 3 3 3 0.000000 1.0000 0
	+ 63 3 1 1 0.000000 1.0000 0
	+ 64 3 2 2 0.000000 1.0000 0
	+ 65 3 1 1 0.000000 1.0000 0
	+ 66 3 2 2 0.000000 1.0000 0
	+ 67 3 1 1 0.000000 1.0000 0
	+ 68 3 2 2 0.000000 1.0000 0
	+ 69 3 3 3 0.000000 1.0000 0
	+ 70 3 3 3 0.000000 1.0000 0
	+ 71 3 3 3 0.000000 1.0000 0
	+ 72 3 1 1 0.000000 1.0000 0
	+ 73 3 1 1 0.000000 1.0000 0
	+ 74 3 2 2 0.000000 1.0000 0
	+ 75 3 2 2 0.000000 1.0000 0
	+ 76 3 1 1 0.000000 1.0000 0
	+ 77 3 1 1 0.000000 1.0000 0
	+ 78 3 2 2 0.000000 1.0000 0
	+ 79 3 2 2 0.000000 1.0000 0
	+ 80 3 1 1 0.000000 1.0000 0
	+ 81 3 2 2 0.000000 1.0000 0
	+ 82 4 2 2 0.000000 1.0000 0
	+ 83 4 1 1 0.000000 1.0000 0
	+ 84 4 2 2 0.000000 1.0000 0
	+ 85 4 1 1 0.000000 1.0000 0
	+ 86 4 2 2 0.000000 1.0000 0
	+ 87 4 1 1 0.000000 1.0000 0
	+ 88 4 3 3 0.000000 1.0000 0
	+ 89 4 3 3 0.000000 1.0000 0
	+ 90 4 1 1 0.000000 1.0000 0
	+ 91 4 2 2 0.000000 1.0000 0
	+ 92 4 1 1 0.000000 1.0000 0
	+ 93 4 2 2 0.000000 1.0000 0
	+ 94 4 1 1 0.000000 1.0000 0
	+ 95 4 2 2 0.000000 1.0000 0
	+ 96 4 3 3 0.000000 1.0000 0
	+ 97 4 3 3 0.000000 1.0000 0
	+ 98 4 3 3 0.000000 1.0000 0
	+ 99 4 1 1 0.000000 1.0000 0
	+ 100 4 1 1 0.000000 1.0000 0
	+ 101 4 2 2 0.000000 1.0000 0
	+ 102 4 2 2 0.000000 1.0000 0
	+ 103 4 1 1 0.000000 1.0000 0
	+ 104 4 1 1 0.000000 1.0000 0
	+ 105 4 2 2 0.000000 1.0000 0
	+ 106 4 2 2 0.000000 1.0000 0
	+ 107 4 1 1 0.000000 1.0000 0
	+ 108 4 2 2 0.000000 1.0000 0
	+ 109 5 2 2 0.000000 1.0000 0
	+ 110 5 1 1 0.000000 1.0000 0
	+ 111 5 2 2 0.000000 1.0000 0
	+ 112 5 1 1 0.000000 1.0000 0
	+ 113 5 2 2 0.000000 1.0000 0
	+ 114 5 1 1 0.000000 1.0000 0
	+ 115 5 3 3 0.000000 1.0000 0
	+ 116 5 3 3 0.000000 1.0000 0
	+ 117 5 1 1 0.000000 1.0000 0
	+ 118 5 2 2 0.000000 1.0000 0
	+ 119 5 1 1 0.000000 1.0000 0
	+ 120 5 2 2 0.000000 1.0000 0
	+ 121 5 1 1 0.000000 1.0000 0
	+ 122 5 2 2 0.000000 1.0000 0
	+ 123 5 3 3 0.000000 1.0000 0
	+ 124 5 3 3 0.000000 1.0000 0
	+ 125 5 3 3 0.000000 1.0000 0
	+ 126 5 1 1 0.000000 1.0000 0
	+ 127 5 1 1 0.000000 1.0000 0
	+ 128 5 2 2 0.000000 1.0000 0
	+ 129 5 2 2 0.000000 1.0000 0
	+ 130 5 1 1 0.000000 1.0000 0
	+ 131 5 1 1 0.000000 1.0000 0
	+ 132 5 2 2 0.000000 1.0000 0
	+ 133 5 2 2 0.000000 1.0000 0
	+ 134 5 1 1 0.000000 1.0000 0
	+ 135 5 2 2 0.000000 1.0000 0
	+ 136 6 2 2 0.000000 1.0000 0
	+ 137 6 1 1 0.000000 1.0000 0
	+ 138 6 2 2 0.000000 1.0000 0
	+ 139 6 1 1 0.000000 1.0000 0
	+ 140 6 2 2 0.000000 1.0000 0
	+ 141 6 1 1 0.000000 1.0000 0
	+ 142 6 3 3 0.000000 1.0000 0
	+ 143 6 3 3 0.000000 1.0000 0
	+ 144 6 1 1 0.000000 1.0000 0
	+ 145 6 2 2 0.000000 1.0000 0
	+ 146 6 1 1 0.000000 1.0000 0
	+ 147 6 2 2 0.000000 1.0000 0
	+ 148 6 1 1 0.000000 1.0000 0
	+ 149 6 2 2 0.000000 1.0000 0
	+ 150 6 3 3 0.000000 1.0000 0
	+ 151 6 3 3 0.000000 1.0000 0
	+ 152 6 3 3 0.000000 1.0000 0
	+ 153 6 1 1 0.000000 1.0000 0
	+ 154 6 1 1 0.000000 1.0000 0
	+ 155 6 2 2 0.000000 1.0000 0
	+ 156 6 2 2 0.000000 1.0000 0
	+ 157 6 1 1 0.000000 1.0000 0
	+ 158 6 1 1 0.000000 1.0000 0
	+ 159 6 2 2 0.000000 1.0000 0
	+ 160 6 2 2 0.000000 1.0000 0
	+ 161 6 1 1 0.000000 1.0000 0
	+ 162 6 2 2 0.000000 1.0000 0
	+ 163 7 2 2 0.000000 1.0000 0
	+ 164 7 1 1 0.000000 1.0000 0
	+ 165 7 2 2 0.000000 1.0000 0
	+ 166 7 1 1 0.000000 1.0000 0
	+ 167 7 2 2 0.000000 1.0000 0
	+ 168 7 1 1 0.000000 1.0000 0
	+ 169 7 3 3 0.000000 1.0000 0
	+ 170 7 3 3 0.000000 1.0000 0
	+ 171 7 1 1 0.000000 1.0000 0
	+ 172 7 2 2 0.000000 1.0000 0
	+ 173 7 1 1 0.000000 1.0000 0
	+ 174 7 2 2 0.000000 1.0000 0
	+ 175 7 1 1 0.000000 1.0000 0
	+ 176 7 2 2 0.000000 1.0000 0
	+ 177 7 3 3 0.000000 1.0000 0
	+ 178 7 3 3 0.000000 1.0000 0
	+ 179 7 3 3 0.000000 1.0000 0
	+ 180 7 1 1 0.000000 1.0000 0
	+ 181 7 1 1 0.000000 1.0000 0
	+ 182 7 2 2 0.000000 1.0000 0
	+ 183 7 2 2 0.000000 1.0000 0
	+ 184 7 1 1 0.000000 1.0000 0
	+ 185 7 1 1 0.000000 1.0000 0
	+ 186 7 2 2 0.000000 1.0000 0
	+ 187 7 2 2 0.000000 1.0000 0
	+ 188 7 1 1 0.000000 1.0000 0
	+ 189 7 2 2 0.000000 1.0000 0
	+ 190 8 2 2 0.000000 1.0000 0
	+ 191 8 1 1 0.000000 1.0000 0
	+ 192 8 2 2 0.000000 1.0000 0
	+ 193 8 1 1 0.000000 1.0000 0
	+ 194 8 2 2 0.000000 1.0000 0
	+ 195 8 1 1 0.000000 1.0000 0
	+ 196 8 3 3 0.000000 1.0000 0
	+ 197 8 3 3 0.000000 1.0000 0
	+ 198 8 1 1 0.000000 1.0000 0
	+ 199 8 2 2 0.000000 1.0000 0
	+ 200 8 1 1 0.000000 1.0000 0
	+ 201 8 2 2 0.000000 1.0000 0
	+ 202 8 1 1 0.000000 1.0000 0
	+ 203 8 2 2 0.000000 1.0000 0
	+ 204 8 3 3 0.000000 1.0000 0
	+ 205 8 3 3 0.000000 1.0000 0
	+ 206 8 3 3 0.000000 1.0000 0
	+ 207 8 1 1 0.000000 1.0000 0
	+ 208 8 1 1 0.000000 1.0000 0
	+ 209 8 2 2 0.000000 1.0000 0
	+ 210 8 2 2 0.000000 1.0000 0
	+ 211 8 1 1 0.000000 1.0000 0
	+ 212 8 1 1 0.000000 1.0000 0
	+ 213 8 2 2 0.000000 1.0000 0
	+ 214 8 2 2 0.000000 1.0000 0
	+ 215 8 1 1 0.000000 1.0000 0
	+ 216 8 2 2 0.000000 1.0000 0
	+ 217 9 4 4 0.000000 100.0000 0
	+ 218 10 4 4 0.000000 100.0000 0
	+ 219 11 4 4 0.000000 100.0000 0
	+ 220 12 4 4 0.000000 100.0000 0
	+ 221 13 4 4 0.000000 100.0000 0
	+ 222 14 4 4 0.000000 100.0000 0
	+ 223 15 4 4 0.000000 100.0000 0
	+ 224 16 4 4 0.000000 100.0000 0
	+
	+ 208 !NBOND: bonds
	+ 1 2 2 3 3 4 4 5
	+ 5 6 6 7 7 8 8 9
	+ 9 10 10 11 11 12 12 13
	+ 13 14 14 15 15 16 16 17
	+ 17 18 18 19 19 20 20 21
	+ 21 22 22 23 23 24 24 25
	+ 25 26 26 27 28 29 29 30
	+ 30 31 31 32 32 33 33 34
	+ 34 35 35 36 36 37 37 38
	+ 38 39 39 40 40 41 41 42
	+ 42 43 43 44 44 45 45 46
	+ 46 47 47 48 48 49 49 50
	+ 50 51 51 52 52 53 53 54
	+ 55 56 56 57 57 58 58 59
	+ 59 60 60 61 61 62 62 63
	+ 63 64 64 65 65 66 66 67
	+ 67 68 68 69 69 70 70 71
	+ 71 72 72 73 73 74 74 75
	+ 75 76 76 77 77 78 78 79
	+ 79 80 80 81 82 83 83 84
	+ 84 85 85 86 86 87 87 88
	+ 88 89 89 90 90 91 91 92
	+ 92 93 93 94 94 95 95 96
	+ 96 97 97 98 98 99 99 100
	+ 100 101 101 102 102 103 103 104
	+ 104 105 105 106 106 107 107 108
	+ 109 110 110 111 111 112 112 113
	+ 113 114 114 115 115 116 116 117
	+ 117 118 118 119 119 120 120 121
	+ 121 122 122 123 123 124 124 125
	+ 125 126 126 127 127 128 128 129
	+ 129 130 130 131 131 132 132 133
	+ 133 134 134 135 136 137 137 138
	+ 138 139 139 140 140 141 141 142
	+ 142 143 143 144 144 145 145 146
	+ 146 147 147 148 148 149 149 150
	+ 150 151 151 152 152 153 153 154
	+ 154 155 155 156 156 157 157 158
	+ 158 159 159 160 160 161 161 162
	+ 163 164 164 165 165 166 166 167
	+ 167 168 168 169 169 170 170 171
	+ 171 172 172 173 173 174 174 175
	+ 175 176 176 177 177 178 178 179
	+ 179 180 180 181 181 182 182 183
	+ 183 184 184 185 185 186 186 187
	+ 187 188 188 189 190 191 191 192
	+ 192 193 193 194 194 195 195 196
	+ 196 197 197 198 198 199 199 200
	+ 200 201 201 202 202 203 203 204
	+ 204 205 205 206 206 207 207 208
	+ 208 209 209 210 210 211 211 212
	+ 212 213 213 214 214 215 215 216
	+
	+ 200 !NTHETA: angles
	+ 13 14 15 40 41 42 67 68 69
	+ 94 95 96 121 122 123 148 149 150
	+ 175 176 177 202 203 204 7 8 9
	+ 6 7 8 16 17 18 34 35 36
	+ 33 34 35 43 44 45 61 62 63
	+ 60 61 62 70 71 72 88 89 90
	+ 87 88 89 97 98 99 115 116 117
	+ 114 115 116 124 125 126 142 143 144
	+ 141 142 143 151 152 153 169 170 171
	+ 168 169 170 178 179 180 196 197 198
	+ 195 196 197 205 206 207 15 16 17
	+ 42 43 44 69 70 71 96 97 98
	+ 123 124 125 150 151 152 177 178 179
	+ 204 205 206 2 3 4 4 5 6
	+ 9 10 11 11 12 13 29 30 31
	+ 31 32 33 36 37 38 38 39 40
	+ 56 57 58 58 59 60 63 64 65
	+ 65 66 67 83 84 85 85 86 87
	+ 90 91 92 92 93 94 110 111 112
	+ 112 113 114 117 118 119 119 120 121
	+ 137 138 139 139 140 141 144 145 146
	+ 146 147 148 164 165 166 166 167 168
	+ 171 172 173 173 174 175 191 192 193
	+ 193 194 195 198 199 200 200 201 202
	+ 14 15 16 41 42 43 68 69 70
	+ 95 96 97 122 123 124 149 150 151
	+ 176 177 178 203 204 205 1 2 3
	+ 3 4 5 10 11 12 12 13 14
	+ 25 26 27 28 29 30 30 31 32
	+ 37 38 39 39 40 41 52 53 54
	+ 55 56 57 57 58 59 64 65 66
	+ 66 67 68 79 80 81 82 83 84
	+ 84 85 86 91 92 93 93 94 95
	+ 106 107 108 109 110 111 111 112 113
	+ 118 119 120 120 121 122 133 134 135
	+ 136 137 138 138 139 140 145 146 147
	+ 147 148 149 160 161 162 163 164 165
	+ 165 166 167 172 173 174 174 175 176
	+ 187 188 189 190 191 192 192 193 194
	+ 199 200 201 201 202 203 214 215 216
	+ 5 6 7 8 9 10 32 33 34
	+ 35 36 37 59 60 61 62 63 64
	+ 86 87 88 89 90 91 113 114 115
	+ 116 117 118 140 141 142 143 144 145
	+ 167 168 169 170 171 172 194 195 196
	+ 197 198 199 17 18 19 44 45 46
	+ 71 72 73 98 99 100 125 126 127
	+ 152 153 154 179 180 181 206 207 208
	+ 18 19 20 22 23 24 21 22 23
	+ 45 46 47 49 50 51 48 49 50
	+ 72 73 74 76 77 78 75 76 77
	+ 99 100 101 103 104 105 102 103 104
	+ 126 127 128 130 131 132 129 130 131
	+ 153 154 155 157 158 159 156 157 158
	+ 180 181 182 184 185 186 183 184 185
	+ 207 208 209 211 212 213 210 211 212
	+ 19 20 21 20 21 22 23 24 25
	+ 24 25 26 46 47 48 47 48 49
	+ 50 51 52 51 52 53 73 74 75
	+ 74 75 76 77 78 79 78 79 80
	+ 100 101 102 101 102 103 104 105 106
	+ 105 106 107 127 128 129 128 129 130
	+ 131 132 133 132 133 134 154 155 156
	+ 155 156 157 158 159 160 159 160 161
	+ 181 182 183 182 183 184 185 186 187
	+ 186 187 188 208 209 210 209 210 211
	+ 212 213 214 213 214 215
	+
	+ 152 !NPHI: dihedrals
	+ 1 2 3 4 2 3 4 5
	+ 3 4 5 6 4 5 6 7
	+ 8 9 10 11 9 10 11 12
	+ 10 11 12 13 11 12 13 14
	+ 12 13 14 15 15 16 17 18
	+ 16 17 18 19 17 18 19 20
	+ 18 19 20 21 19 20 21 22
	+ 20 21 22 23 21 22 23 24
	+ 22 23 24 25 23 24 25 26
	+ 24 25 26 27 28 29 30 31
	+ 29 30 31 32 30 31 32 33
	+ 31 32 33 34 35 36 37 38
	+ 36 37 38 39 37 38 39 40
	+ 38 39 40 41 39 40 41 42
	+ 42 43 44 45 43 44 45 46
	+ 44 45 46 47 45 46 47 48
	+ 46 47 48 49 47 48 49 50
	+ 48 49 50 51 49 50 51 52
	+ 50 51 52 53 51 52 53 54
	+ 55 56 57 58 56 57 58 59
	+ 57 58 59 60 58 59 60 61
	+ 62 63 64 65 63 64 65 66
	+ 64 65 66 67 65 66 67 68
	+ 66 67 68 69 69 70 71 72
	+ 70 71 72 73 71 72 73 74
	+ 72 73 74 75 73 74 75 76
	+ 74 75 76 77 75 76 77 78
	+ 76 77 78 79 77 78 79 80
	+ 78 79 80 81 82 83 84 85
	+ 83 84 85 86 84 85 86 87
	+ 85 86 87 88 89 90 91 92
	+ 90 91 92 93 91 92 93 94
	+ 92 93 94 95 93 94 95 96
	+ 96 97 98 99 97 98 99 100
	+ 98 99 100 101 99 100 101 102
	+ 100 101 102 103 101 102 103 104
	+ 102 103 104 105 103 104 105 106
	+ 104 105 106 107 105 106 107 108
	+ 109 110 111 112 110 111 112 113
	+ 111 112 113 114 112 113 114 115
	+ 116 117 118 119 117 118 119 120
	+ 118 119 120 121 119 120 121 122
	+ 120 121 122 123 123 124 125 126
	+ 124 125 126 127 125 126 127 128
	+ 126 127 128 129 127 128 129 130
	+ 128 129 130 131 129 130 131 132
	+ 130 131 132 133 131 132 133 134
	+ 132 133 134 135 136 137 138 139
	+ 137 138 139 140 138 139 140 141
	+ 139 140 141 142 143 144 145 146
	+ 144 145 146 147 145 146 147 148
	+ 146 147 148 149 147 148 149 150
	+ 150 151 152 153 151 152 153 154
	+ 152 153 154 155 153 154 155 156
	+ 154 155 156 157 155 156 157 158
	+ 156 157 158 159 157 158 159 160
	+ 158 159 160 161 159 160 161 162
	+ 163 164 165 166 164 165 166 167
	+ 165 166 167 168 166 167 168 169
	+ 170 171 172 173 171 172 173 174
	+ 172 173 174 175 173 174 175 176
	+ 174 175 176 177 177 178 179 180
	+ 178 179 180 181 179 180 181 182
	+ 180 181 182 183 181 182 183 184
	+ 182 183 184 185 183 184 185 186
	+ 184 185 186 187 185 186 187 188
	+ 186 187 188 189 190 191 192 193
	+ 191 192 193 194 192 193 194 195
	+ 193 194 195 196 197 198 199 200
	+ 198 199 200 201 199 200 201 202
	+ 200 201 202 203 201 202 203 204
	+ 204 205 206 207 205 206 207 208
	+ 206 207 208 209 207 208 209 210
	+ 208 209 210 211 209 210 211 212
	+ 210 211 212 213 211 212 213 214
	+ 212 213 214 215 213 214 215 216
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg
	new file mode 100644
	index 000000000..c62a881b2
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg
	new file mode 100644
	index 000000000..38ef54396
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
	new file mode 100644
	index 000000000..e43026ba9
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
	@@ -0,0 +1,216 @@
	+# This file defines the "frustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+
	+
	+1beadFrustrated {
	+
	+ # There are 3 atom types (referred to above as B, L, and N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:B 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+ }
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679
	+ $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341
	+ $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966
	+ $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709
	+ $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737
	+ $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098
	+ $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919
	+ $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901
	+ $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617
	+ $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043
	+ $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721
	+ $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951
	+ $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019
	+ $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217
	+ $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429
	+ $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711
	+ $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358
	+ $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719
	+ $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014
	+ $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053
	+ $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748
	+ $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224
	+ $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255
	+ $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346
	+ $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166
	+ $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097
	+ $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463
	+ }
	+
	+ # bond-ID bond-Type atom-ID atom-ID
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:backbone $atom:a15 $atom:a16
	+ $bond:b16 @bond:backbone $atom:a16 $atom:a17
	+ $bond:b17 @bond:backbone $atom:a17 $atom:a18
	+ $bond:b18 @bond:backbone $atom:a18 $atom:a19
	+ $bond:b19 @bond:backbone $atom:a19 $atom:a20
	+ $bond:b20 @bond:backbone $atom:a20 $atom:a21
	+ $bond:b21 @bond:backbone $atom:a21 $atom:a22
	+ $bond:b22 @bond:backbone $atom:a22 $atom:a23
	+ $bond:b23 @bond:backbone $atom:a23 $atom:a24
	+ $bond:b24 @bond:backbone $atom:a24 $atom:a25
	+ $bond:b25 @bond:backbone $atom:a25 $atom:a26
	+ $bond:b26 @bond:backbone $atom:a26 $atom:a27
	+ }
	+
	+ # (3-body) Angles are specified below
	+
	+ # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
	+ # (These interactions are not determined by atom type.)
	+
	+ # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID
	+
	+ write('Data Dihedrals') {
	+
	+ $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8
	+ # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9
	+ # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10
	+
	+ $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16
	+ # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17
	+
	+ $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ }
	+
	+ # All consecutively bonded triplets of atoms same 3-body bond-angle
	+ # interaction parameters. Of coarse, we could specify them all explicitly
	+ # (as we did for the dihedrals above), but I wanted to show how to specify
	+ # angles by atom type instead. (You can do this for dihedrals & impropers
	+ # also.)
	+
	+ # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type
	+
	+ write_once('Data Angles By Type') {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # (The "" is a wildcard character. I use "" to denote any atom-type or
	+ # bond-type which is defined within the current namespace: 1beadFrustrated)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ }
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond-Type bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 100.0 1.0
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # angle-Type anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 13.3333333333 105.0
	+ }
	+
	+
	+ # We use tabular dihedral potentials to implement the dihedral forces.
	+ # (Actually there is a way to use Fourier series, using multiple charmm
	+ # style dihedral interactions, but it's slower and messier.)
	+
	+ write_once("In Settings") {
	+ # style file keyword
	+ dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ }
	+
	+ write_once("In Settings") {
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @atom:B
	+ group proteins type @atom:L
	+ group proteins type @atom:N
	+ }
	+
	+ # LAMMPS has many available force field styles (and atom styles).
	+ # Here, we pick the ones which work well for this molecular model:
	+
	+ write_once("In Init") {
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+} # 1beadFrustrated
	+
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
	new file mode 100644
	index 000000000..54e2de437
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
	@@ -0,0 +1,85 @@
	+import "1beadFrustrated.lt"
	+
	+
	+# Alternate starting conformation (same molecule):
	+
	+
	+1beadMisfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated".
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876
	+ $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251
	+ $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085
	+ $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451
	+ $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135
	+ $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977
	+ $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409
	+ $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275
	+ $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938
	+ $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398
	+ $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186
	+ $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916
	+ $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704
	+ $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331
	+ $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056
	+ $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167
	+ $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633
	+ $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523
	+ $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791
	+ $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346
	+ $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555
	+ $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946
	+ $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493
	+ $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934
	+ $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086
	+ $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181
	+ $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868
	+ }
	+
	+} # 1beadMisfolded
	+
	+
	+1beadUnfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated"
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0
	+ $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8
	+ $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8
	+ $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0
	+ $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0
	+ $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8
	+ $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8
	+ $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0
	+ $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0
	+ $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8
	+ $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8
	+ $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0
	+ $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0
	+ $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8
	+ $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8
	+ $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2
	+ $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2
	+ $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6
	+ $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6
	+ $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2
	+ $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2
	+ $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6
	+ $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6
	+ $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2
	+ $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2
	+ $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6
	+ $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6
	+ }
	+
	+} # 1beadUnfolded
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
	new file mode 100755
	index 000000000..9b86809cc
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
	@@ -0,0 +1,87 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between atoms in the
	+# protein and a chaperone provided in the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# This is stored in a tabulated force field with a singularity at a distance R.
	+#
	+# To calculate the table for interaction between
	+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
	+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181
	+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
	+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True
	+
	+from math import *
	+import sys
	+
	+def U(r, eps, sigma, R, h):
	+ #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 4.0piRR4.0eps(pow((sigma/R), 12.0)
	+ - h*pow((sigma/R), 6.0))
	+ xp = sigma/(r+R)
	+ xm = sigma/(r-R)
	+ term10 = pow(xm, 10.0) - pow(xp, 10.0)
	+ term4 = pow(xm, 4.0) - pow(xp, 4.0)
	+ return 4.0pieps(R/r) (0.2term10 - 0.5h*term4)
	+
	+def F(r, eps, sigma, R, h):
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 0.0
	+ product_term_a = U(r, eps, sigma, R, h) / r
	+ ixp = (r+R)/sigma
	+ ixm = (r-R)/sigma
	+ dix_dr = 1.0/sigma
	+ term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
	+ term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0))
	+ product_term_b = 4.0epspi(R/r) (0.2term10 - 0.5h*term4)
	+ return product_term_a + product_term_b
	+
	+
	+class InputError(Exception):
	+ """ A generic exception object containing a string for error reporting.
	+
	+ """
	+ def __init__(self, err_msg):
	+ self.err_msg = err_msg
	+ def __str__(self):
	+ return self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+if len(sys.argv) < 8:
	+ sys.stderr.write("Error: expected 7 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
	+ sys.exit(-1)
	+
	+epsilon = float(sys.argv[1])
	+sigma = float(sys.argv[2])
	+R = float(sys.argv[3])
	+h = float(sys.argv[4])
	+rmin = float(sys.argv[5])
	+rmax = float(sys.argv[6])
	+N = int(sys.argv[7])
	+
	+subtract_Urcut = False
	+if len(sys.argv) == 9:
	+ subtract_Urcut = True
	+rcut = rmax
	+
	+for i in range(0,N):
	+ r = rmin + i*(rmax-rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma, R, h)
	+ F_r = F(r, epsilon, sigma, R, h)
	+ if subtract_Urcut:
	+ U_r -= U(rcut, epsilon, sigma, R, h)
	+ if (r >= rcut) or (i==N-1):
	+ U_r = 0.0
	+ F_r = 0.0
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
	new file mode 100755
	index 000000000..34c66418a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
	@@ -0,0 +1,67 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of dihedral angle interactions used in the alpha-helix
	+# and beta-sheet regions of the frustrated protein model described in
	+# provided in figure 8 of the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# Note that the "A" and "B" parameters were incorrectly reported to be
	+# 5.4epsilon and 6.0epsilon. The values used were 5.6 and 6.0 epsilon.
	+# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
	+# and 180 degrees, respectively. Both expA and expB were 6.0.
	+#
	+# To generate the table used for the alpha-helix (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+# To generate the table used for the beta-sheets (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+#
	+# (If you're curious as to why I set the location of the minima at phi_alpha
	+# to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
	+# I think the correct value turns out to be something closer to 50 degrees.)
	+
	+
	+from math import *
	+import sys
	+
	+
	+# The previous version included the repulsive core term
	+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = pow(cos(0.5(phi-phiA)conv_units), expA)
	+ termB = pow(cos(0.5(phi-phiB)conv_units), expB)
	+ return -AtermA - BtermB
	+
	+# The previous version included the repulsive core term
	+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = (0.5sin(0.5(phi-phiA)conv_units)
	+ expA * pow(cos(0.5(phi-phiA)conv_units), expA-1.0))
	+ termB = (0.5sin(0.5(phi-phiB)conv_units)
	+ expB * pow(cos(0.5(phi-phiB)conv_units), expB-1.0))
	+ return -conv_units(AtermA + B*termB)
	+
	+if len(sys.argv) != 10:
	+ sys.stderr.write("Error: expected 9 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
	+ sys.exit(-1)
	+
	+A = float(sys.argv[1])
	+phiA = float(sys.argv[2])
	+expA = float(sys.argv[3])
	+B = float(sys.argv[4])
	+phiB = float(sys.argv[5])
	+expB = float(sys.argv[6])
	+phi_min = float(sys.argv[7])
	+phi_max = float(sys.argv[8])
	+N = int(sys.argv[9])
	+
	+for i in range(0,N):
	+ phi = phi_min + i*(phi_max - phi_min)/(N-1)
	+ U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
	new file mode 100644
	index 000000000..1d37823b7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
	@@ -0,0 +1,41 @@
	+# Here we define a trivial molecule containing only one particle.
	+
	+Minichaperone {
	+
	+ # atomID molID atomType charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:C $mol @atom:C 0.0 0.0 0.0 0.0
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:C 100.0
	+ }
	+
	+ write_once("In Settings") {
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+
	+ # i j pairStyle eps sig K L
	+
	+ pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 3.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperones type @atom:C
	+ }
	+
	+ # Specify which pair_styles, and atom styles work well with
	+ # this model. (Again this can be overridden later.)
	+
	+ write_once("In Init") {
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
	+ }
	+
	+} # Minichaperone
	+
	+# We have not specified how this particle interacts with other particles
	+# besides itself. Later on you must do this.
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles
	new file mode 100644
	index 000000000..7f95d7361
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles
	@@ -0,0 +1,200 @@
	+1 1 13 14 15
	+2 1 40 41 42
	+3 1 67 68 69
	+4 1 94 95 96
	+5 1 121 122 123
	+6 1 148 149 150
	+7 1 175 176 177
	+8 1 202 203 204
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type
	new file mode 100644
	index 000000000..6da6450d5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type
	@@ -0,0 +1 @@
	+ 1 @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/bond:1beadFrustrated/* @/bond:1beadFrustrated/*
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type.template
	new file mode 100644
	index 000000000..aa72039fb
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type.template
	@@ -0,0 +1 @@
	+ @/angle:1beadFrustrated/backbone @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/bond:1beadFrustrated/* @/bond:1beadFrustrated/*
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles.template
	new file mode 100644
	index 000000000..5848e6c2b
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles.template
	@@ -0,0 +1,200 @@
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms
	new file mode 100644
	index 000000000..4931bed87
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms
	@@ -0,0 +1,224 @@
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms.template
	new file mode 100644
	index 000000000..b21eea512
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms.template
	@@ -0,0 +1,224 @@
	+$/atom:proteins[0][0][0]/a1 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/L 0.0 17.6 21.7 20.0
	+$/atom:proteins[0][0][0]/a2 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/B 0.0 18.2 21.7 20.8
	+$/atom:proteins[0][0][0]/a3 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/L 0.0 18.8 22.5 20.8
	+$/atom:proteins[0][0][0]/a4 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/B 0.0 19.4 22.5 20.0
	+$/atom:proteins[0][0][0]/a5 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/L 0.0 20.0 21.7 20.0
	+$/atom:proteins[0][0][0]/a6 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/B 0.0 20.6 21.7 20.8
	+$/atom:proteins[0][0][0]/a7 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/N 0.0 21.2 22.5 20.8
	+$/atom:proteins[0][0][0]/a8 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/N 0.0 21.8 22.5 20.0
	+$/atom:proteins[0][0][0]/a9 $/mol:proteins[0][0][0] @/atom:1beadFrustrated/B 0.0 22.4 21.7 20.0
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	+$/atom:proteins[0][1][0]/a3 $/mol:proteins[0][1][0] @/atom:1beadFrustrated/L 0.0 18.8 62.5 20.8
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	+$/atom:chaperones[0][0][0]/C $/mol:chaperones[0][0][0] @/atom:Minichaperone/C 0.0 0.0 0.0 0.0
	+$/atom:chaperones[0][0][1]/C $/mol:chaperones[0][0][1] @/atom:Minichaperone/C 0.0 0.0 0.0 40.0
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	+$/atom:chaperones[1][1][1]/C $/mol:chaperones[1][1][1] @/atom:Minichaperone/C 0.0 40.0 40.0 40.0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds
	new file mode 100644
	index 000000000..8ed540e67
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds
	@@ -0,0 +1,208 @@
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds.template
	new file mode 100644
	index 000000000..21945c13c
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Bonds.template
	@@ -0,0 +1,208 @@
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary
	new file mode 100644
	index 000000000..2fa8d12ee
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary
	@@ -0,0 +1,3 @@
	+ 0.0 80.0 xlo xhi
	+ 0.0 80.0 ylo yhi
	+ 0.0 80.0 zlo zhi
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary.template
	new file mode 100644
	index 000000000..2fa8d12ee
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Boundary.template
	@@ -0,0 +1,3 @@
	+ 0.0 80.0 xlo xhi
	+ 0.0 80.0 ylo yhi
	+ 0.0 80.0 zlo zhi
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals
	new file mode 100644
	index 000000000..fa3a978ba
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals
	@@ -0,0 +1,152 @@
	+1 1 1 2 3 4
	+2 1 2 3 4 5
	+3 1 3 4 5 6
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	+5 1 8 9 10 11
	+6 1 9 10 11 12
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	+151 2 212 213 214 215
	+152 2 213 214 215 216
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals.template
	new file mode 100644
	index 000000000..de8425ae4
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Dihedrals.template
	@@ -0,0 +1,152 @@
	+ $/dihedral:proteins[0][0][0]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a1 $/atom:proteins[0][0][0]/a2 $/atom:proteins[0][0][0]/a3 $/atom:proteins[0][0][0]/a4
	+ $/dihedral:proteins[0][0][0]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a2 $/atom:proteins[0][0][0]/a3 $/atom:proteins[0][0][0]/a4 $/atom:proteins[0][0][0]/a5
	+ $/dihedral:proteins[0][0][0]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a3 $/atom:proteins[0][0][0]/a4 $/atom:proteins[0][0][0]/a5 $/atom:proteins[0][0][0]/a6
	+ $/dihedral:proteins[0][0][0]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a4 $/atom:proteins[0][0][0]/a5 $/atom:proteins[0][0][0]/a6 $/atom:proteins[0][0][0]/a7
	+ $/dihedral:proteins[0][0][0]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a8 $/atom:proteins[0][0][0]/a9 $/atom:proteins[0][0][0]/a10 $/atom:proteins[0][0][0]/a11
	+ $/dihedral:proteins[0][0][0]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a9 $/atom:proteins[0][0][0]/a10 $/atom:proteins[0][0][0]/a11 $/atom:proteins[0][0][0]/a12
	+ $/dihedral:proteins[0][0][0]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a10 $/atom:proteins[0][0][0]/a11 $/atom:proteins[0][0][0]/a12 $/atom:proteins[0][0][0]/a13
	+ $/dihedral:proteins[0][0][0]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a11 $/atom:proteins[0][0][0]/a12 $/atom:proteins[0][0][0]/a13 $/atom:proteins[0][0][0]/a14
	+ $/dihedral:proteins[0][0][0]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][0]/a12 $/atom:proteins[0][0][0]/a13 $/atom:proteins[0][0][0]/a14 $/atom:proteins[0][0][0]/a15
	+ $/dihedral:proteins[0][0][0]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a15 $/atom:proteins[0][0][0]/a16 $/atom:proteins[0][0][0]/a17 $/atom:proteins[0][0][0]/a18
	+ $/dihedral:proteins[0][0][0]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a16 $/atom:proteins[0][0][0]/a17 $/atom:proteins[0][0][0]/a18 $/atom:proteins[0][0][0]/a19
	+ $/dihedral:proteins[0][0][0]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a17 $/atom:proteins[0][0][0]/a18 $/atom:proteins[0][0][0]/a19 $/atom:proteins[0][0][0]/a20
	+ $/dihedral:proteins[0][0][0]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a18 $/atom:proteins[0][0][0]/a19 $/atom:proteins[0][0][0]/a20 $/atom:proteins[0][0][0]/a21
	+ $/dihedral:proteins[0][0][0]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a19 $/atom:proteins[0][0][0]/a20 $/atom:proteins[0][0][0]/a21 $/atom:proteins[0][0][0]/a22
	+ $/dihedral:proteins[0][0][0]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a20 $/atom:proteins[0][0][0]/a21 $/atom:proteins[0][0][0]/a22 $/atom:proteins[0][0][0]/a23
	+ $/dihedral:proteins[0][0][0]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a21 $/atom:proteins[0][0][0]/a22 $/atom:proteins[0][0][0]/a23 $/atom:proteins[0][0][0]/a24
	+ $/dihedral:proteins[0][0][0]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a22 $/atom:proteins[0][0][0]/a23 $/atom:proteins[0][0][0]/a24 $/atom:proteins[0][0][0]/a25
	+ $/dihedral:proteins[0][0][0]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a23 $/atom:proteins[0][0][0]/a24 $/atom:proteins[0][0][0]/a25 $/atom:proteins[0][0][0]/a26
	+ $/dihedral:proteins[0][0][0]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][0]/a24 $/atom:proteins[0][0][0]/a25 $/atom:proteins[0][0][0]/a26 $/atom:proteins[0][0][0]/a27
	+ $/dihedral:proteins[0][0][1]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a1 $/atom:proteins[0][0][1]/a2 $/atom:proteins[0][0][1]/a3 $/atom:proteins[0][0][1]/a4
	+ $/dihedral:proteins[0][0][1]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a2 $/atom:proteins[0][0][1]/a3 $/atom:proteins[0][0][1]/a4 $/atom:proteins[0][0][1]/a5
	+ $/dihedral:proteins[0][0][1]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a3 $/atom:proteins[0][0][1]/a4 $/atom:proteins[0][0][1]/a5 $/atom:proteins[0][0][1]/a6
	+ $/dihedral:proteins[0][0][1]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a4 $/atom:proteins[0][0][1]/a5 $/atom:proteins[0][0][1]/a6 $/atom:proteins[0][0][1]/a7
	+ $/dihedral:proteins[0][0][1]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a8 $/atom:proteins[0][0][1]/a9 $/atom:proteins[0][0][1]/a10 $/atom:proteins[0][0][1]/a11
	+ $/dihedral:proteins[0][0][1]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a9 $/atom:proteins[0][0][1]/a10 $/atom:proteins[0][0][1]/a11 $/atom:proteins[0][0][1]/a12
	+ $/dihedral:proteins[0][0][1]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a10 $/atom:proteins[0][0][1]/a11 $/atom:proteins[0][0][1]/a12 $/atom:proteins[0][0][1]/a13
	+ $/dihedral:proteins[0][0][1]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a11 $/atom:proteins[0][0][1]/a12 $/atom:proteins[0][0][1]/a13 $/atom:proteins[0][0][1]/a14
	+ $/dihedral:proteins[0][0][1]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][0][1]/a12 $/atom:proteins[0][0][1]/a13 $/atom:proteins[0][0][1]/a14 $/atom:proteins[0][0][1]/a15
	+ $/dihedral:proteins[0][0][1]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a15 $/atom:proteins[0][0][1]/a16 $/atom:proteins[0][0][1]/a17 $/atom:proteins[0][0][1]/a18
	+ $/dihedral:proteins[0][0][1]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a16 $/atom:proteins[0][0][1]/a17 $/atom:proteins[0][0][1]/a18 $/atom:proteins[0][0][1]/a19
	+ $/dihedral:proteins[0][0][1]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a17 $/atom:proteins[0][0][1]/a18 $/atom:proteins[0][0][1]/a19 $/atom:proteins[0][0][1]/a20
	+ $/dihedral:proteins[0][0][1]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a18 $/atom:proteins[0][0][1]/a19 $/atom:proteins[0][0][1]/a20 $/atom:proteins[0][0][1]/a21
	+ $/dihedral:proteins[0][0][1]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a19 $/atom:proteins[0][0][1]/a20 $/atom:proteins[0][0][1]/a21 $/atom:proteins[0][0][1]/a22
	+ $/dihedral:proteins[0][0][1]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a20 $/atom:proteins[0][0][1]/a21 $/atom:proteins[0][0][1]/a22 $/atom:proteins[0][0][1]/a23
	+ $/dihedral:proteins[0][0][1]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a21 $/atom:proteins[0][0][1]/a22 $/atom:proteins[0][0][1]/a23 $/atom:proteins[0][0][1]/a24
	+ $/dihedral:proteins[0][0][1]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a22 $/atom:proteins[0][0][1]/a23 $/atom:proteins[0][0][1]/a24 $/atom:proteins[0][0][1]/a25
	+ $/dihedral:proteins[0][0][1]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a23 $/atom:proteins[0][0][1]/a24 $/atom:proteins[0][0][1]/a25 $/atom:proteins[0][0][1]/a26
	+ $/dihedral:proteins[0][0][1]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][0][1]/a24 $/atom:proteins[0][0][1]/a25 $/atom:proteins[0][0][1]/a26 $/atom:proteins[0][0][1]/a27
	+ $/dihedral:proteins[0][1][0]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a1 $/atom:proteins[0][1][0]/a2 $/atom:proteins[0][1][0]/a3 $/atom:proteins[0][1][0]/a4
	+ $/dihedral:proteins[0][1][0]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a2 $/atom:proteins[0][1][0]/a3 $/atom:proteins[0][1][0]/a4 $/atom:proteins[0][1][0]/a5
	+ $/dihedral:proteins[0][1][0]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a3 $/atom:proteins[0][1][0]/a4 $/atom:proteins[0][1][0]/a5 $/atom:proteins[0][1][0]/a6
	+ $/dihedral:proteins[0][1][0]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a4 $/atom:proteins[0][1][0]/a5 $/atom:proteins[0][1][0]/a6 $/atom:proteins[0][1][0]/a7
	+ $/dihedral:proteins[0][1][0]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a8 $/atom:proteins[0][1][0]/a9 $/atom:proteins[0][1][0]/a10 $/atom:proteins[0][1][0]/a11
	+ $/dihedral:proteins[0][1][0]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a9 $/atom:proteins[0][1][0]/a10 $/atom:proteins[0][1][0]/a11 $/atom:proteins[0][1][0]/a12
	+ $/dihedral:proteins[0][1][0]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a10 $/atom:proteins[0][1][0]/a11 $/atom:proteins[0][1][0]/a12 $/atom:proteins[0][1][0]/a13
	+ $/dihedral:proteins[0][1][0]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a11 $/atom:proteins[0][1][0]/a12 $/atom:proteins[0][1][0]/a13 $/atom:proteins[0][1][0]/a14
	+ $/dihedral:proteins[0][1][0]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][0]/a12 $/atom:proteins[0][1][0]/a13 $/atom:proteins[0][1][0]/a14 $/atom:proteins[0][1][0]/a15
	+ $/dihedral:proteins[0][1][0]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a15 $/atom:proteins[0][1][0]/a16 $/atom:proteins[0][1][0]/a17 $/atom:proteins[0][1][0]/a18
	+ $/dihedral:proteins[0][1][0]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a16 $/atom:proteins[0][1][0]/a17 $/atom:proteins[0][1][0]/a18 $/atom:proteins[0][1][0]/a19
	+ $/dihedral:proteins[0][1][0]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a17 $/atom:proteins[0][1][0]/a18 $/atom:proteins[0][1][0]/a19 $/atom:proteins[0][1][0]/a20
	+ $/dihedral:proteins[0][1][0]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a18 $/atom:proteins[0][1][0]/a19 $/atom:proteins[0][1][0]/a20 $/atom:proteins[0][1][0]/a21
	+ $/dihedral:proteins[0][1][0]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a19 $/atom:proteins[0][1][0]/a20 $/atom:proteins[0][1][0]/a21 $/atom:proteins[0][1][0]/a22
	+ $/dihedral:proteins[0][1][0]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a20 $/atom:proteins[0][1][0]/a21 $/atom:proteins[0][1][0]/a22 $/atom:proteins[0][1][0]/a23
	+ $/dihedral:proteins[0][1][0]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a21 $/atom:proteins[0][1][0]/a22 $/atom:proteins[0][1][0]/a23 $/atom:proteins[0][1][0]/a24
	+ $/dihedral:proteins[0][1][0]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a22 $/atom:proteins[0][1][0]/a23 $/atom:proteins[0][1][0]/a24 $/atom:proteins[0][1][0]/a25
	+ $/dihedral:proteins[0][1][0]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a23 $/atom:proteins[0][1][0]/a24 $/atom:proteins[0][1][0]/a25 $/atom:proteins[0][1][0]/a26
	+ $/dihedral:proteins[0][1][0]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][0]/a24 $/atom:proteins[0][1][0]/a25 $/atom:proteins[0][1][0]/a26 $/atom:proteins[0][1][0]/a27
	+ $/dihedral:proteins[0][1][1]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a1 $/atom:proteins[0][1][1]/a2 $/atom:proteins[0][1][1]/a3 $/atom:proteins[0][1][1]/a4
	+ $/dihedral:proteins[0][1][1]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a2 $/atom:proteins[0][1][1]/a3 $/atom:proteins[0][1][1]/a4 $/atom:proteins[0][1][1]/a5
	+ $/dihedral:proteins[0][1][1]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a3 $/atom:proteins[0][1][1]/a4 $/atom:proteins[0][1][1]/a5 $/atom:proteins[0][1][1]/a6
	+ $/dihedral:proteins[0][1][1]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a4 $/atom:proteins[0][1][1]/a5 $/atom:proteins[0][1][1]/a6 $/atom:proteins[0][1][1]/a7
	+ $/dihedral:proteins[0][1][1]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a8 $/atom:proteins[0][1][1]/a9 $/atom:proteins[0][1][1]/a10 $/atom:proteins[0][1][1]/a11
	+ $/dihedral:proteins[0][1][1]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a9 $/atom:proteins[0][1][1]/a10 $/atom:proteins[0][1][1]/a11 $/atom:proteins[0][1][1]/a12
	+ $/dihedral:proteins[0][1][1]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a10 $/atom:proteins[0][1][1]/a11 $/atom:proteins[0][1][1]/a12 $/atom:proteins[0][1][1]/a13
	+ $/dihedral:proteins[0][1][1]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a11 $/atom:proteins[0][1][1]/a12 $/atom:proteins[0][1][1]/a13 $/atom:proteins[0][1][1]/a14
	+ $/dihedral:proteins[0][1][1]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[0][1][1]/a12 $/atom:proteins[0][1][1]/a13 $/atom:proteins[0][1][1]/a14 $/atom:proteins[0][1][1]/a15
	+ $/dihedral:proteins[0][1][1]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a15 $/atom:proteins[0][1][1]/a16 $/atom:proteins[0][1][1]/a17 $/atom:proteins[0][1][1]/a18
	+ $/dihedral:proteins[0][1][1]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a16 $/atom:proteins[0][1][1]/a17 $/atom:proteins[0][1][1]/a18 $/atom:proteins[0][1][1]/a19
	+ $/dihedral:proteins[0][1][1]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a17 $/atom:proteins[0][1][1]/a18 $/atom:proteins[0][1][1]/a19 $/atom:proteins[0][1][1]/a20
	+ $/dihedral:proteins[0][1][1]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a18 $/atom:proteins[0][1][1]/a19 $/atom:proteins[0][1][1]/a20 $/atom:proteins[0][1][1]/a21
	+ $/dihedral:proteins[0][1][1]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a19 $/atom:proteins[0][1][1]/a20 $/atom:proteins[0][1][1]/a21 $/atom:proteins[0][1][1]/a22
	+ $/dihedral:proteins[0][1][1]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a20 $/atom:proteins[0][1][1]/a21 $/atom:proteins[0][1][1]/a22 $/atom:proteins[0][1][1]/a23
	+ $/dihedral:proteins[0][1][1]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a21 $/atom:proteins[0][1][1]/a22 $/atom:proteins[0][1][1]/a23 $/atom:proteins[0][1][1]/a24
	+ $/dihedral:proteins[0][1][1]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a22 $/atom:proteins[0][1][1]/a23 $/atom:proteins[0][1][1]/a24 $/atom:proteins[0][1][1]/a25
	+ $/dihedral:proteins[0][1][1]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a23 $/atom:proteins[0][1][1]/a24 $/atom:proteins[0][1][1]/a25 $/atom:proteins[0][1][1]/a26
	+ $/dihedral:proteins[0][1][1]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[0][1][1]/a24 $/atom:proteins[0][1][1]/a25 $/atom:proteins[0][1][1]/a26 $/atom:proteins[0][1][1]/a27
	+ $/dihedral:proteins[1][0][0]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a1 $/atom:proteins[1][0][0]/a2 $/atom:proteins[1][0][0]/a3 $/atom:proteins[1][0][0]/a4
	+ $/dihedral:proteins[1][0][0]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a2 $/atom:proteins[1][0][0]/a3 $/atom:proteins[1][0][0]/a4 $/atom:proteins[1][0][0]/a5
	+ $/dihedral:proteins[1][0][0]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a3 $/atom:proteins[1][0][0]/a4 $/atom:proteins[1][0][0]/a5 $/atom:proteins[1][0][0]/a6
	+ $/dihedral:proteins[1][0][0]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a4 $/atom:proteins[1][0][0]/a5 $/atom:proteins[1][0][0]/a6 $/atom:proteins[1][0][0]/a7
	+ $/dihedral:proteins[1][0][0]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a8 $/atom:proteins[1][0][0]/a9 $/atom:proteins[1][0][0]/a10 $/atom:proteins[1][0][0]/a11
	+ $/dihedral:proteins[1][0][0]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a9 $/atom:proteins[1][0][0]/a10 $/atom:proteins[1][0][0]/a11 $/atom:proteins[1][0][0]/a12
	+ $/dihedral:proteins[1][0][0]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a10 $/atom:proteins[1][0][0]/a11 $/atom:proteins[1][0][0]/a12 $/atom:proteins[1][0][0]/a13
	+ $/dihedral:proteins[1][0][0]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a11 $/atom:proteins[1][0][0]/a12 $/atom:proteins[1][0][0]/a13 $/atom:proteins[1][0][0]/a14
	+ $/dihedral:proteins[1][0][0]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][0]/a12 $/atom:proteins[1][0][0]/a13 $/atom:proteins[1][0][0]/a14 $/atom:proteins[1][0][0]/a15
	+ $/dihedral:proteins[1][0][0]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a15 $/atom:proteins[1][0][0]/a16 $/atom:proteins[1][0][0]/a17 $/atom:proteins[1][0][0]/a18
	+ $/dihedral:proteins[1][0][0]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a16 $/atom:proteins[1][0][0]/a17 $/atom:proteins[1][0][0]/a18 $/atom:proteins[1][0][0]/a19
	+ $/dihedral:proteins[1][0][0]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a17 $/atom:proteins[1][0][0]/a18 $/atom:proteins[1][0][0]/a19 $/atom:proteins[1][0][0]/a20
	+ $/dihedral:proteins[1][0][0]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a18 $/atom:proteins[1][0][0]/a19 $/atom:proteins[1][0][0]/a20 $/atom:proteins[1][0][0]/a21
	+ $/dihedral:proteins[1][0][0]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a19 $/atom:proteins[1][0][0]/a20 $/atom:proteins[1][0][0]/a21 $/atom:proteins[1][0][0]/a22
	+ $/dihedral:proteins[1][0][0]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a20 $/atom:proteins[1][0][0]/a21 $/atom:proteins[1][0][0]/a22 $/atom:proteins[1][0][0]/a23
	+ $/dihedral:proteins[1][0][0]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a21 $/atom:proteins[1][0][0]/a22 $/atom:proteins[1][0][0]/a23 $/atom:proteins[1][0][0]/a24
	+ $/dihedral:proteins[1][0][0]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a22 $/atom:proteins[1][0][0]/a23 $/atom:proteins[1][0][0]/a24 $/atom:proteins[1][0][0]/a25
	+ $/dihedral:proteins[1][0][0]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a23 $/atom:proteins[1][0][0]/a24 $/atom:proteins[1][0][0]/a25 $/atom:proteins[1][0][0]/a26
	+ $/dihedral:proteins[1][0][0]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][0]/a24 $/atom:proteins[1][0][0]/a25 $/atom:proteins[1][0][0]/a26 $/atom:proteins[1][0][0]/a27
	+ $/dihedral:proteins[1][0][1]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a1 $/atom:proteins[1][0][1]/a2 $/atom:proteins[1][0][1]/a3 $/atom:proteins[1][0][1]/a4
	+ $/dihedral:proteins[1][0][1]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a2 $/atom:proteins[1][0][1]/a3 $/atom:proteins[1][0][1]/a4 $/atom:proteins[1][0][1]/a5
	+ $/dihedral:proteins[1][0][1]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a3 $/atom:proteins[1][0][1]/a4 $/atom:proteins[1][0][1]/a5 $/atom:proteins[1][0][1]/a6
	+ $/dihedral:proteins[1][0][1]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a4 $/atom:proteins[1][0][1]/a5 $/atom:proteins[1][0][1]/a6 $/atom:proteins[1][0][1]/a7
	+ $/dihedral:proteins[1][0][1]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a8 $/atom:proteins[1][0][1]/a9 $/atom:proteins[1][0][1]/a10 $/atom:proteins[1][0][1]/a11
	+ $/dihedral:proteins[1][0][1]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a9 $/atom:proteins[1][0][1]/a10 $/atom:proteins[1][0][1]/a11 $/atom:proteins[1][0][1]/a12
	+ $/dihedral:proteins[1][0][1]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a10 $/atom:proteins[1][0][1]/a11 $/atom:proteins[1][0][1]/a12 $/atom:proteins[1][0][1]/a13
	+ $/dihedral:proteins[1][0][1]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a11 $/atom:proteins[1][0][1]/a12 $/atom:proteins[1][0][1]/a13 $/atom:proteins[1][0][1]/a14
	+ $/dihedral:proteins[1][0][1]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][0][1]/a12 $/atom:proteins[1][0][1]/a13 $/atom:proteins[1][0][1]/a14 $/atom:proteins[1][0][1]/a15
	+ $/dihedral:proteins[1][0][1]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a15 $/atom:proteins[1][0][1]/a16 $/atom:proteins[1][0][1]/a17 $/atom:proteins[1][0][1]/a18
	+ $/dihedral:proteins[1][0][1]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a16 $/atom:proteins[1][0][1]/a17 $/atom:proteins[1][0][1]/a18 $/atom:proteins[1][0][1]/a19
	+ $/dihedral:proteins[1][0][1]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a17 $/atom:proteins[1][0][1]/a18 $/atom:proteins[1][0][1]/a19 $/atom:proteins[1][0][1]/a20
	+ $/dihedral:proteins[1][0][1]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a18 $/atom:proteins[1][0][1]/a19 $/atom:proteins[1][0][1]/a20 $/atom:proteins[1][0][1]/a21
	+ $/dihedral:proteins[1][0][1]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a19 $/atom:proteins[1][0][1]/a20 $/atom:proteins[1][0][1]/a21 $/atom:proteins[1][0][1]/a22
	+ $/dihedral:proteins[1][0][1]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a20 $/atom:proteins[1][0][1]/a21 $/atom:proteins[1][0][1]/a22 $/atom:proteins[1][0][1]/a23
	+ $/dihedral:proteins[1][0][1]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a21 $/atom:proteins[1][0][1]/a22 $/atom:proteins[1][0][1]/a23 $/atom:proteins[1][0][1]/a24
	+ $/dihedral:proteins[1][0][1]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a22 $/atom:proteins[1][0][1]/a23 $/atom:proteins[1][0][1]/a24 $/atom:proteins[1][0][1]/a25
	+ $/dihedral:proteins[1][0][1]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a23 $/atom:proteins[1][0][1]/a24 $/atom:proteins[1][0][1]/a25 $/atom:proteins[1][0][1]/a26
	+ $/dihedral:proteins[1][0][1]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][0][1]/a24 $/atom:proteins[1][0][1]/a25 $/atom:proteins[1][0][1]/a26 $/atom:proteins[1][0][1]/a27
	+ $/dihedral:proteins[1][1][0]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a1 $/atom:proteins[1][1][0]/a2 $/atom:proteins[1][1][0]/a3 $/atom:proteins[1][1][0]/a4
	+ $/dihedral:proteins[1][1][0]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a2 $/atom:proteins[1][1][0]/a3 $/atom:proteins[1][1][0]/a4 $/atom:proteins[1][1][0]/a5
	+ $/dihedral:proteins[1][1][0]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a3 $/atom:proteins[1][1][0]/a4 $/atom:proteins[1][1][0]/a5 $/atom:proteins[1][1][0]/a6
	+ $/dihedral:proteins[1][1][0]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a4 $/atom:proteins[1][1][0]/a5 $/atom:proteins[1][1][0]/a6 $/atom:proteins[1][1][0]/a7
	+ $/dihedral:proteins[1][1][0]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a8 $/atom:proteins[1][1][0]/a9 $/atom:proteins[1][1][0]/a10 $/atom:proteins[1][1][0]/a11
	+ $/dihedral:proteins[1][1][0]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a9 $/atom:proteins[1][1][0]/a10 $/atom:proteins[1][1][0]/a11 $/atom:proteins[1][1][0]/a12
	+ $/dihedral:proteins[1][1][0]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a10 $/atom:proteins[1][1][0]/a11 $/atom:proteins[1][1][0]/a12 $/atom:proteins[1][1][0]/a13
	+ $/dihedral:proteins[1][1][0]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a11 $/atom:proteins[1][1][0]/a12 $/atom:proteins[1][1][0]/a13 $/atom:proteins[1][1][0]/a14
	+ $/dihedral:proteins[1][1][0]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][0]/a12 $/atom:proteins[1][1][0]/a13 $/atom:proteins[1][1][0]/a14 $/atom:proteins[1][1][0]/a15
	+ $/dihedral:proteins[1][1][0]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a15 $/atom:proteins[1][1][0]/a16 $/atom:proteins[1][1][0]/a17 $/atom:proteins[1][1][0]/a18
	+ $/dihedral:proteins[1][1][0]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a16 $/atom:proteins[1][1][0]/a17 $/atom:proteins[1][1][0]/a18 $/atom:proteins[1][1][0]/a19
	+ $/dihedral:proteins[1][1][0]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a17 $/atom:proteins[1][1][0]/a18 $/atom:proteins[1][1][0]/a19 $/atom:proteins[1][1][0]/a20
	+ $/dihedral:proteins[1][1][0]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a18 $/atom:proteins[1][1][0]/a19 $/atom:proteins[1][1][0]/a20 $/atom:proteins[1][1][0]/a21
	+ $/dihedral:proteins[1][1][0]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a19 $/atom:proteins[1][1][0]/a20 $/atom:proteins[1][1][0]/a21 $/atom:proteins[1][1][0]/a22
	+ $/dihedral:proteins[1][1][0]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a20 $/atom:proteins[1][1][0]/a21 $/atom:proteins[1][1][0]/a22 $/atom:proteins[1][1][0]/a23
	+ $/dihedral:proteins[1][1][0]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a21 $/atom:proteins[1][1][0]/a22 $/atom:proteins[1][1][0]/a23 $/atom:proteins[1][1][0]/a24
	+ $/dihedral:proteins[1][1][0]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a22 $/atom:proteins[1][1][0]/a23 $/atom:proteins[1][1][0]/a24 $/atom:proteins[1][1][0]/a25
	+ $/dihedral:proteins[1][1][0]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a23 $/atom:proteins[1][1][0]/a24 $/atom:proteins[1][1][0]/a25 $/atom:proteins[1][1][0]/a26
	+ $/dihedral:proteins[1][1][0]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][0]/a24 $/atom:proteins[1][1][0]/a25 $/atom:proteins[1][1][0]/a26 $/atom:proteins[1][1][0]/a27
	+ $/dihedral:proteins[1][1][1]/d1 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a1 $/atom:proteins[1][1][1]/a2 $/atom:proteins[1][1][1]/a3 $/atom:proteins[1][1][1]/a4
	+ $/dihedral:proteins[1][1][1]/d2 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a2 $/atom:proteins[1][1][1]/a3 $/atom:proteins[1][1][1]/a4 $/atom:proteins[1][1][1]/a5
	+ $/dihedral:proteins[1][1][1]/d3 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a3 $/atom:proteins[1][1][1]/a4 $/atom:proteins[1][1][1]/a5 $/atom:proteins[1][1][1]/a6
	+ $/dihedral:proteins[1][1][1]/d4 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a4 $/atom:proteins[1][1][1]/a5 $/atom:proteins[1][1][1]/a6 $/atom:proteins[1][1][1]/a7
	+ $/dihedral:proteins[1][1][1]/d8 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a8 $/atom:proteins[1][1][1]/a9 $/atom:proteins[1][1][1]/a10 $/atom:proteins[1][1][1]/a11
	+ $/dihedral:proteins[1][1][1]/d9 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a9 $/atom:proteins[1][1][1]/a10 $/atom:proteins[1][1][1]/a11 $/atom:proteins[1][1][1]/a12
	+ $/dihedral:proteins[1][1][1]/d10 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a10 $/atom:proteins[1][1][1]/a11 $/atom:proteins[1][1][1]/a12 $/atom:proteins[1][1][1]/a13
	+ $/dihedral:proteins[1][1][1]/d11 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a11 $/atom:proteins[1][1][1]/a12 $/atom:proteins[1][1][1]/a13 $/atom:proteins[1][1][1]/a14
	+ $/dihedral:proteins[1][1][1]/d12 @/dihedral:1beadFrustrated/beta $/atom:proteins[1][1][1]/a12 $/atom:proteins[1][1][1]/a13 $/atom:proteins[1][1][1]/a14 $/atom:proteins[1][1][1]/a15
	+ $/dihedral:proteins[1][1][1]/d15 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a15 $/atom:proteins[1][1][1]/a16 $/atom:proteins[1][1][1]/a17 $/atom:proteins[1][1][1]/a18
	+ $/dihedral:proteins[1][1][1]/d16 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a16 $/atom:proteins[1][1][1]/a17 $/atom:proteins[1][1][1]/a18 $/atom:proteins[1][1][1]/a19
	+ $/dihedral:proteins[1][1][1]/d17 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a17 $/atom:proteins[1][1][1]/a18 $/atom:proteins[1][1][1]/a19 $/atom:proteins[1][1][1]/a20
	+ $/dihedral:proteins[1][1][1]/d18 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a18 $/atom:proteins[1][1][1]/a19 $/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21
	+ $/dihedral:proteins[1][1][1]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a19 $/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22
	+ $/dihedral:proteins[1][1][1]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23
	+ $/dihedral:proteins[1][1][1]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24
	+ $/dihedral:proteins[1][1][1]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25
	+ $/dihedral:proteins[1][1][1]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25 $/atom:proteins[1][1][1]/a26
	+ $/dihedral:proteins[1][1][1]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25 $/atom:proteins[1][1][1]/a26 $/atom:proteins[1][1][1]/a27
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses
	new file mode 100644
	index 000000000..6d05b1617
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses
	@@ -0,0 +1,4 @@
	+ 1 1.0
	+ 2 1.0
	+ 3 1.0
	+ 4 100.0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template
	new file mode 100644
	index 000000000..b9b23fd56
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template
	@@ -0,0 +1,4 @@
	+ @/atom:1beadFrustrated/B 1.0
	+ @/atom:1beadFrustrated/L 1.0
	+ @/atom:1beadFrustrated/N 1.0
	+ @/atom:Minichaperone/C 100.0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init
	new file mode 100644
	index 000000000..1a2282f0a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init
	@@ -0,0 +1,21 @@
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template
	new file mode 100644
	index 000000000..1a2282f0a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template
	@@ -0,0 +1,21 @@
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings
	new file mode 100644
	index 000000000..a3d5ac7c7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings
	@@ -0,0 +1,30 @@
	+ pair_coeff 1 1 lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff 1 2 lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff 1 3 lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff 2 2 lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff 2 3 lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff 3 3 lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ bond_coeff 1 harmonic 100.0 1.0
	+ angle_coeff 1 harmonic 13.3333333333 105.0
	+ # style file keyword
	+ dihedral_coeff 2 table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff 1 table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type 1
	+ group proteins type 2
	+ group proteins type 3
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+
	+ # i j pairStyle eps sig K L
	+
	+ pair_coeff 4 4 lj/charmm/coul/charmm/inter 1.0 3.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperones type 4
	+ pair_coeff 4 1 table table_minichaperone_h=0.6.dat CH_H0.6
	+ pair_coeff 4 2 table table_minichaperone_h=0.dat CH_H0
	+ pair_coeff 4 3 table table_minichaperone_h=0.dat CH_H0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template
	new file mode 100644
	index 000000000..38a0070ac
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template
	@@ -0,0 +1,30 @@
	+ pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @/atom:1beadFrustrated/L @/atom:1beadFrustrated/L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @/atom:1beadFrustrated/L @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @/atom:1beadFrustrated/N @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ bond_coeff @/bond:1beadFrustrated/backbone harmonic 100.0 1.0
	+ angle_coeff @/angle:1beadFrustrated/backbone harmonic 13.3333333333 105.0
	+ # style file keyword
	+ dihedral_coeff @/dihedral:1beadFrustrated/alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff @/dihedral:1beadFrustrated/beta table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @/atom:1beadFrustrated/B
	+ group proteins type @/atom:1beadFrustrated/L
	+ group proteins type @/atom:1beadFrustrated/N
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+
	+ # i j pairStyle eps sig K L
	+
	+ pair_coeff @/atom:Minichaperone/C @/atom:Minichaperone/C lj/charmm/coul/charmm/inter 1.0 3.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperones type @/atom:Minichaperone/C
	+ pair_coeff @/atom:Minichaperone/C @/atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6
	+ pair_coeff @/atom:Minichaperone/C @/atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0
	+ pair_coeff @/atom:Minichaperone/C @/atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt
	new file mode 100644
	index 000000000..e28394ee6
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt
	@@ -0,0 +1,808 @@
	+@/atom:Minichaperone/C 4
	+@/atom:1beadFrustrated/B 1
	+@/atom:1beadFrustrated/L 2
	+@/atom:1beadFrustrated/N 3
	+@/angle:1beadFrustrated/backbone 1
	+@/bond:1beadFrustrated/backbone 1
	+@/dihedral:1beadFrustrated/alpha 2
	+@/dihedral:1beadFrustrated/beta 1
	+$/atom:proteins[0][0][0]/a1 1
	+$/atom:proteins[0][0][0]/a2 2
	+$/atom:proteins[0][0][0]/a3 3
	+$/atom:proteins[0][0][0]/a4 4
	+$/atom:proteins[0][0][0]/a5 5
	+$/atom:proteins[0][0][0]/a6 6
	+$/atom:proteins[0][0][0]/a7 7
	+$/atom:proteins[0][0][0]/a8 8
	+$/atom:proteins[0][0][0]/a9 9
	+$/atom:proteins[0][0][0]/a10 10
	+$/atom:proteins[0][0][0]/a11 11
	+$/atom:proteins[0][0][0]/a12 12
	+$/atom:proteins[0][0][0]/a13 13
	+$/atom:proteins[0][0][0]/a14 14
	+$/atom:proteins[0][0][0]/a15 15
	+$/atom:proteins[0][0][0]/a16 16
	+$/atom:proteins[0][0][0]/a17 17
	+$/atom:proteins[0][0][0]/a18 18
	+$/atom:proteins[0][0][0]/a19 19
	+$/atom:proteins[0][0][0]/a20 20
	+$/atom:proteins[0][0][0]/a21 21
	+$/atom:proteins[0][0][0]/a22 22
	+$/atom:proteins[0][0][0]/a23 23
	+$/atom:proteins[0][0][0]/a24 24
	+$/atom:proteins[0][0][0]/a25 25
	+$/atom:proteins[0][0][0]/a26 26
	+$/atom:proteins[0][0][0]/a27 27
	+$/atom:proteins[0][0][1]/a1 28
	+$/atom:proteins[0][0][1]/a2 29
	+$/atom:proteins[0][0][1]/a3 30
	+$/atom:proteins[0][0][1]/a4 31
	+$/atom:proteins[0][0][1]/a5 32
	+$/atom:proteins[0][0][1]/a6 33
	+$/atom:proteins[0][0][1]/a7 34
	+$/atom:proteins[0][0][1]/a8 35
	+$/atom:proteins[0][0][1]/a9 36
	+$/atom:proteins[0][0][1]/a10 37
	+$/atom:proteins[0][0][1]/a11 38
	+$/atom:proteins[0][0][1]/a12 39
	+$/atom:proteins[0][0][1]/a13 40
	+$/atom:proteins[0][0][1]/a14 41
	+$/atom:proteins[0][0][1]/a15 42
	+$/atom:proteins[0][0][1]/a16 43
	+$/atom:proteins[0][0][1]/a17 44
	+$/atom:proteins[0][0][1]/a18 45
	+$/atom:proteins[0][0][1]/a19 46
	+$/atom:proteins[0][0][1]/a20 47
	+$/atom:proteins[0][0][1]/a21 48
	+$/atom:proteins[0][0][1]/a22 49
	+$/atom:proteins[0][0][1]/a23 50
	+$/atom:proteins[0][0][1]/a24 51
	+$/atom:proteins[0][0][1]/a25 52
	+$/atom:proteins[0][0][1]/a26 53
	+$/atom:proteins[0][0][1]/a27 54
	+$/atom:proteins[0][1][0]/a1 55
	+$/atom:proteins[0][1][0]/a2 56
	+$/atom:proteins[0][1][0]/a3 57
	+$/atom:proteins[0][1][0]/a4 58
	+$/atom:proteins[0][1][0]/a5 59
	+$/atom:proteins[0][1][0]/a6 60
	+$/atom:proteins[0][1][0]/a7 61
	+$/atom:proteins[0][1][0]/a8 62
	+$/atom:proteins[0][1][0]/a9 63
	+$/atom:proteins[0][1][0]/a10 64
	+$/atom:proteins[0][1][0]/a11 65
	+$/atom:proteins[0][1][0]/a12 66
	+$/atom:proteins[0][1][0]/a13 67
	+$/atom:proteins[0][1][0]/a14 68
	+$/atom:proteins[0][1][0]/a15 69
	+$/atom:proteins[0][1][0]/a16 70
	+$/atom:proteins[0][1][0]/a17 71
	+$/atom:proteins[0][1][0]/a18 72
	+$/atom:proteins[0][1][0]/a19 73
	+$/atom:proteins[0][1][0]/a20 74
	+$/atom:proteins[0][1][0]/a21 75
	+$/atom:proteins[0][1][0]/a22 76
	+$/atom:proteins[0][1][0]/a23 77
	+$/atom:proteins[0][1][0]/a24 78
	+$/atom:proteins[0][1][0]/a25 79
	+$/atom:proteins[0][1][0]/a26 80
	+$/atom:proteins[0][1][0]/a27 81
	+$/atom:proteins[0][1][1]/a1 82
	+$/atom:proteins[0][1][1]/a2 83
	+$/atom:proteins[0][1][1]/a3 84
	+$/atom:proteins[0][1][1]/a4 85
	+$/atom:proteins[0][1][1]/a5 86
	+$/atom:proteins[0][1][1]/a6 87
	+$/atom:proteins[0][1][1]/a7 88
	+$/atom:proteins[0][1][1]/a8 89
	+$/atom:proteins[0][1][1]/a9 90
	+$/atom:proteins[0][1][1]/a10 91
	+$/atom:proteins[0][1][1]/a11 92
	+$/atom:proteins[0][1][1]/a12 93
	+$/atom:proteins[0][1][1]/a13 94
	+$/atom:proteins[0][1][1]/a14 95
	+$/atom:proteins[0][1][1]/a15 96
	+$/atom:proteins[0][1][1]/a16 97
	+$/atom:proteins[0][1][1]/a17 98
	+$/atom:proteins[0][1][1]/a18 99
	+$/atom:proteins[0][1][1]/a19 100
	+$/atom:proteins[0][1][1]/a20 101
	+$/atom:proteins[0][1][1]/a21 102
	+$/atom:proteins[0][1][1]/a22 103
	+$/atom:proteins[0][1][1]/a23 104
	+$/atom:proteins[0][1][1]/a24 105
	+$/atom:proteins[0][1][1]/a25 106
	+$/atom:proteins[0][1][1]/a26 107
	+$/atom:proteins[0][1][1]/a27 108
	+$/atom:proteins[1][0][0]/a1 109
	+$/atom:proteins[1][0][0]/a2 110
	+$/atom:proteins[1][0][0]/a3 111
	+$/atom:proteins[1][0][0]/a4 112
	+$/atom:proteins[1][0][0]/a5 113
	+$/atom:proteins[1][0][0]/a6 114
	+$/atom:proteins[1][0][0]/a7 115
	+$/atom:proteins[1][0][0]/a8 116
	+$/atom:proteins[1][0][0]/a9 117
	+$/atom:proteins[1][0][0]/a10 118
	+$/atom:proteins[1][0][0]/a11 119
	+$/atom:proteins[1][0][0]/a12 120
	+$/atom:proteins[1][0][0]/a13 121
	+$/atom:proteins[1][0][0]/a14 122
	+$/atom:proteins[1][0][0]/a15 123
	+$/atom:proteins[1][0][0]/a16 124
	+$/atom:proteins[1][0][0]/a17 125
	+$/atom:proteins[1][0][0]/a18 126
	+$/atom:proteins[1][0][0]/a19 127
	+$/atom:proteins[1][0][0]/a20 128
	+$/atom:proteins[1][0][0]/a21 129
	+$/atom:proteins[1][0][0]/a22 130
	+$/atom:proteins[1][0][0]/a23 131
	+$/atom:proteins[1][0][0]/a24 132
	+$/atom:proteins[1][0][0]/a25 133
	+$/atom:proteins[1][0][0]/a26 134
	+$/atom:proteins[1][0][0]/a27 135
	+$/atom:proteins[1][0][1]/a1 136
	+$/atom:proteins[1][0][1]/a2 137
	+$/atom:proteins[1][0][1]/a3 138
	+$/atom:proteins[1][0][1]/a4 139
	+$/atom:proteins[1][0][1]/a5 140
	+$/atom:proteins[1][0][1]/a6 141
	+$/atom:proteins[1][0][1]/a7 142
	+$/atom:proteins[1][0][1]/a8 143
	+$/atom:proteins[1][0][1]/a9 144
	+$/atom:proteins[1][0][1]/a10 145
	+$/atom:proteins[1][0][1]/a11 146
	+$/atom:proteins[1][0][1]/a12 147
	+$/atom:proteins[1][0][1]/a13 148
	+$/atom:proteins[1][0][1]/a14 149
	+$/atom:proteins[1][0][1]/a15 150
	+$/atom:proteins[1][0][1]/a16 151
	+$/atom:proteins[1][0][1]/a17 152
	+$/atom:proteins[1][0][1]/a18 153
	+$/atom:proteins[1][0][1]/a19 154
	+$/atom:proteins[1][0][1]/a20 155
	+$/atom:proteins[1][0][1]/a21 156
	+$/atom:proteins[1][0][1]/a22 157
	+$/atom:proteins[1][0][1]/a23 158
	+$/atom:proteins[1][0][1]/a24 159
	+$/atom:proteins[1][0][1]/a25 160
	+$/atom:proteins[1][0][1]/a26 161
	+$/atom:proteins[1][0][1]/a27 162
	+$/atom:proteins[1][1][0]/a1 163
	+$/atom:proteins[1][1][0]/a2 164
	+$/atom:proteins[1][1][0]/a3 165
	+$/atom:proteins[1][1][0]/a4 166
	+$/atom:proteins[1][1][0]/a5 167
	+$/atom:proteins[1][1][0]/a6 168
	+$/atom:proteins[1][1][0]/a7 169
	+$/atom:proteins[1][1][0]/a8 170
	+$/atom:proteins[1][1][0]/a9 171
	+$/atom:proteins[1][1][0]/a10 172
	+$/atom:proteins[1][1][0]/a11 173
	+$/atom:proteins[1][1][0]/a12 174
	+$/atom:proteins[1][1][0]/a13 175
	+$/atom:proteins[1][1][0]/a14 176
	+$/atom:proteins[1][1][0]/a15 177
	+$/atom:proteins[1][1][0]/a16 178
	+$/atom:proteins[1][1][0]/a17 179
	+$/atom:proteins[1][1][0]/a18 180
	+$/atom:proteins[1][1][0]/a19 181
	+$/atom:proteins[1][1][0]/a20 182
	+$/atom:proteins[1][1][0]/a21 183
	+$/atom:proteins[1][1][0]/a22 184
	+$/atom:proteins[1][1][0]/a23 185
	+$/atom:proteins[1][1][0]/a24 186
	+$/atom:proteins[1][1][0]/a25 187
	+$/atom:proteins[1][1][0]/a26 188
	+$/atom:proteins[1][1][0]/a27 189
	+$/atom:proteins[1][1][1]/a1 190
	+$/atom:proteins[1][1][1]/a2 191
	+$/atom:proteins[1][1][1]/a3 192
	+$/atom:proteins[1][1][1]/a4 193
	+$/atom:proteins[1][1][1]/a5 194
	+$/atom:proteins[1][1][1]/a6 195
	+$/atom:proteins[1][1][1]/a7 196
	+$/atom:proteins[1][1][1]/a8 197
	+$/atom:proteins[1][1][1]/a9 198
	+$/atom:proteins[1][1][1]/a10 199
	+$/atom:proteins[1][1][1]/a11 200
	+$/atom:proteins[1][1][1]/a12 201
	+$/atom:proteins[1][1][1]/a13 202
	+$/atom:proteins[1][1][1]/a14 203
	+$/atom:proteins[1][1][1]/a15 204
	+$/atom:proteins[1][1][1]/a16 205
	+$/atom:proteins[1][1][1]/a17 206
	+$/atom:proteins[1][1][1]/a18 207
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	+$/atom:proteins[1][1][1]/a20 209
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	+$/angle:bytype87 87
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	+$/angle:bytype98 98
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	+$/angle:bytype114 114
	+$/angle:bytype115 115
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	+$/angle:bytype119 119
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	+$/angle:bytype131 131
	+$/angle:bytype132 132
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	+$/angle:bytype134 134
	+$/angle:bytype135 135
	+$/angle:bytype136 136
	+$/angle:bytype137 137
	+$/angle:bytype138 138
	+$/angle:bytype139 139
	+$/angle:bytype140 140
	+$/angle:bytype141 141
	+$/angle:bytype142 142
	+$/angle:bytype143 143
	+$/angle:bytype144 144
	+$/angle:bytype145 145
	+$/angle:bytype146 146
	+$/angle:bytype147 147
	+$/angle:bytype148 148
	+$/angle:bytype149 149
	+$/angle:bytype150 150
	+$/angle:bytype151 151
	+$/angle:bytype152 152
	+$/angle:bytype153 153
	+$/angle:bytype154 154
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	+$/angle:bytype156 156
	+$/angle:bytype157 157
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	+$/angle:bytype159 159
	+$/angle:bytype160 160
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	+$/angle:bytype164 164
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	+$/angle:bytype167 167
	+$/angle:bytype168 168
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	+$/angle:bytype173 173
	+$/angle:bytype174 174
	+$/angle:bytype175 175
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	+$/angle:bytype178 178
	+$/angle:bytype179 179
	+$/angle:bytype180 180
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	+$/angle:bytype183 183
	+$/angle:bytype184 184
	+$/angle:bytype185 185
	+$/angle:bytype186 186
	+$/angle:bytype187 187
	+$/angle:bytype188 188
	+$/angle:bytype189 189
	+$/angle:bytype190 190
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	+$/angle:bytype193 193
	+$/angle:bytype194 194
	+$/angle:bytype195 195
	+$/angle:bytype196 196
	+$/angle:bytype197 197
	+$/angle:bytype198 198
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.data b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.data
	new file mode 100644
	index 000000000..aadace600
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.data
	@@ -0,0 +1,820 @@
	+LAMMPS Description
	+
	+ 224 atoms
	+ 208 bonds
	+ 200 angles
	+ 152 dihedrals
	+ 0 impropers
	+
	+ 4 atom types
	+ 1 bond types
	+ 1 angle types
	+ 2 dihedral types
	+
	+ 0.0 80.0 xlo xhi
	+ 0.0 80.0 ylo yhi
	+ 0.0 80.0 zlo zhi
	+
	+Masses
	+
	+ 1 1.0
	+ 2 1.0
	+ 3 1.0
	+ 4 100.0
	+
	+Atoms
	+
	+1 1 2 0.0 17.6 21.7 20.0
	+2 1 1 0.0 18.2 21.7 20.8
	+3 1 2 0.0 18.8 22.5 20.8
	+4 1 1 0.0 19.4 22.5 20.0
	+5 1 2 0.0 20.0 21.7 20.0
	+6 1 1 0.0 20.6 21.7 20.8
	+7 1 3 0.0 21.2 22.5 20.8
	+8 1 3 0.0 21.8 22.5 20.0
	+9 1 1 0.0 22.4 21.7 20.0
	+10 1 2 0.0 23.0 21.7 19.2
	+11 1 1 0.0 23.0 20.7 19.2
	+12 1 2 0.0 23.0 20.1 20.0
	+13 1 1 0.0 23.8 19.5 20.0
	+14 1 2 0.0 23.8 18.9 19.2
	+15 1 3 0.0 23.0 18.3 19.2
	+16 1 3 0.0 23.0 18.3 20.2
	+17 1 3 0.0 22.4 17.5 20.2
	+18 1 1 0.0 21.8 17.5 19.4
	+19 1 1 0.0 21.2 18.3 19.4
	+20 1 2 0.0 20.6 18.3 20.2
	+21 1 2 0.0 20.0 17.5 20.2
	+22 1 1 0.0 19.4 17.5 19.4
	+23 1 1 0.0 18.8 18.3 19.4
	+24 1 2 0.0 18.2 18.3 20.2
	+25 1 2 0.0 17.6 17.5 20.2
	+26 1 1 0.0 17.0 17.5 19.4
	+27 1 2 0.0 16.4 18.3 19.4
	+28 2 2 0.0 17.6 21.7 60.0
	+29 2 1 0.0 18.2 21.7 60.8
	+30 2 2 0.0 18.8 22.5 60.8
	+31 2 1 0.0 19.4 22.5 60.0
	+32 2 2 0.0 20.0 21.7 60.0
	+33 2 1 0.0 20.6 21.7 60.8
	+34 2 3 0.0 21.2 22.5 60.8
	+35 2 3 0.0 21.8 22.5 60.0
	+36 2 1 0.0 22.4 21.7 60.0
	+37 2 2 0.0 23.0 21.7 59.2
	+38 2 1 0.0 23.0 20.7 59.2
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	+40 2 1 0.0 23.8 19.5 60.0
	+41 2 2 0.0 23.8 18.9 59.2
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	+44 2 3 0.0 22.4 17.5 60.2
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	+46 2 1 0.0 21.2 18.3 59.4
	+47 2 2 0.0 20.6 18.3 60.2
	+48 2 2 0.0 20.0 17.5 60.2
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	+50 2 1 0.0 18.8 18.3 59.4
	+51 2 2 0.0 18.2 18.3 60.2
	+52 2 2 0.0 17.6 17.5 60.2
	+53 2 1 0.0 17.0 17.5 59.4
	+54 2 2 0.0 16.4 18.3 59.4
	+55 3 2 0.0 17.6 61.7 20.0
	+56 3 1 0.0 18.2 61.7 20.8
	+57 3 2 0.0 18.8 62.5 20.8
	+58 3 1 0.0 19.4 62.5 20.0
	+59 3 2 0.0 20.0 61.7 20.0
	+60 3 1 0.0 20.6 61.7 20.8
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	+62 3 3 0.0 21.8 62.5 20.0
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	+65 3 1 0.0 23.0 60.7 19.2
	+66 3 2 0.0 23.0 60.1 20.0
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	+68 3 2 0.0 23.8 58.9 19.2
	+69 3 3 0.0 23.0 58.3 19.2
	+70 3 3 0.0 23.0 58.3 20.2
	+71 3 3 0.0 22.4 57.5 20.2
	+72 3 1 0.0 21.8 57.5 19.4
	+73 3 1 0.0 21.2 58.3 19.4
	+74 3 2 0.0 20.6 58.3 20.2
	+75 3 2 0.0 20.0 57.5 20.2
	+76 3 1 0.0 19.4 57.5 19.4
	+77 3 1 0.0 18.8 58.3 19.4
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	+93 4 2 0.0 23.0 60.1 60.0
	+94 4 1 0.0 23.8 59.5 60.0
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	+202 8 1 0.0 63.8 59.5 60.0
	+203 8 2 0.0 63.8 58.9 59.2
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	+212 8 1 0.0 58.8 58.3 59.4
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	+214 8 2 0.0 57.6 57.5 60.2
	+215 8 1 0.0 57.0 57.5 59.4
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	+217 9 4 0.0 0.0 0.0 0.0
	+218 10 4 0.0 0.0 0.0 40.0
	+219 11 4 0.0 0.0 40.0 0.0
	+220 12 4 0.0 0.0 40.0 40.0
	+221 13 4 0.0 40.0 0.0 0.0
	+222 14 4 0.0 40.0 0.0 40.0
	+223 15 4 0.0 40.0 40.0 0.0
	+224 16 4 0.0 40.0 40.0 40.0
	+
	+Bonds
	+
	+1 1 1 2
	+2 1 2 3
	+3 1 3 4
	+4 1 4 5
	+5 1 5 6
	+6 1 6 7
	+7 1 7 8
	+8 1 8 9
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	+12 1 12 13
	+13 1 13 14
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	+15 1 15 16
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	+22 1 22 23
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	+29 1 30 31
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	+32 1 33 34
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	+34 1 35 36
	+35 1 36 37
	+36 1 37 38
	+37 1 38 39
	+38 1 39 40
	+39 1 40 41
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	+41 1 42 43
	+42 1 43 44
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	+207 1 214 215
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	+
	+Angles
	+
	+1 1 13 14 15
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	+3 1 67 68 69
	+4 1 94 95 96
	+5 1 121 122 123
	+6 1 148 149 150
	+7 1 175 176 177
	+8 1 202 203 204
	+9 1 7 8 9
	+10 1 6 7 8
	+11 1 16 17 18
	+12 1 34 35 36
	+13 1 33 34 35
	+14 1 43 44 45
	+15 1 61 62 63
	+16 1 60 61 62
	+17 1 70 71 72
	+18 1 88 89 90
	+19 1 87 88 89
	+20 1 97 98 99
	+21 1 115 116 117
	+22 1 114 115 116
	+23 1 124 125 126
	+24 1 142 143 144
	+25 1 141 142 143
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	+
	+Dihedrals
	+
	+1 1 1 2 3 4
	+2 1 2 3 4 5
	+3 1 3 4 5 6
	+4 1 4 5 6 7
	+5 1 8 9 10 11
	+6 1 9 10 11 12
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	+130 2 183 184 185 186
	+131 2 184 185 186 187
	+132 2 185 186 187 188
	+133 2 186 187 188 189
	+134 1 190 191 192 193
	+135 1 191 192 193 194
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	+137 1 193 194 195 196
	+138 1 197 198 199 200
	+139 1 198 199 200 201
	+140 1 199 200 201 202
	+141 1 200 201 202 203
	+142 1 201 202 203 204
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	+148 2 209 210 211 212
	+149 2 210 211 212 213
	+150 2 211 212 213 214
	+151 2 212 213 214 215
	+152 2 213 214 215 216
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in
	new file mode 100644
	index 000000000..3bc8ede7b
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in
	@@ -0,0 +1,41 @@
	+
	+
	+# ----------------- Init Section -----------------
	+
	+include "system.in.init"
	+
	+
	+# ----------------- Atom Definition Section -----------------
	+
	+read_data "system.data"
	+
	+# ----------------- Settings Section -----------------
	+
	+include "system.in.settings"
	+
	+
	+# ----------------- Run Section -----------------
	+
	+# The lines above define the system you want to simulate.
	+# What you do next is up to you.
	+# Typically a user would minimize and equilibrate
	+# the system using commands similar to the following:
	+# ---- examples ----
	+#
	+# -- minimize --
	+# minimize 1.0e-5 1.0e-7 1000 10000
	+# (Note: Some fixes, for example "shake", interfere with the minimize command,
	+# You can use the "unfix" command to disable them before minimization.)
	+# -- declare time step for normal MD --
	+# timestep 1.0
	+# -- run at constant pressure (Nose-Hoover)--
	+# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
	+# -- ALTERNATELY, run at constant volume (Nose-Hoover) --
	+# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
	+# -- ALTERNATELY, run at constant volume using Langevin dynamics. --
	+# -- (This is good for sparse CG polymers in implicit solvent.) --
	+fix fxlan all langevin 300.0 300.0 5000 48279
	+# -- Now, finally run the simulation --
	+# run 50000
	+# ---- (end of examples) ----
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init
	new file mode 100644
	index 000000000..1a2282f0a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init
	@@ -0,0 +1,21 @@
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings
	new file mode 100644
	index 000000000..aaa365fa5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings
	@@ -0,0 +1,30 @@
	+ pair_coeff 1 1 lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff 1 2 lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff 1 3 lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff 2 2 lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff 2 3 lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff 3 3 lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ bond_coeff 1 harmonic 100.0 1.0
	+ angle_coeff 1 harmonic 13.3333333333 105.0
	+ # style file keyword
	+ dihedral_coeff 2 table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff 1 table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type 1
	+ group proteins type 2
	+ group proteins type 3
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+
	+ # i j pairStyle eps sig K L
	+
	+ pair_coeff 4 4 lj/charmm/coul/charmm/inter 1.0 3.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperones type 4
	+pair_coeff 1 4 table table_minichaperone_h=0.6.dat CH_H0.6
	+pair_coeff 2 4 table table_minichaperone_h=0.dat CH_H0
	+pair_coeff 3 4 table table_minichaperone_h=0.dat CH_H0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..8f8c37d08
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
	@@ -0,0 +1,72 @@
	+write_once("Data Boundary") {
	+ 0.0 80.0 xlo xhi
	+ 0.0 80.0 ylo yhi
	+ 0.0 80.0 zlo zhi
	+}
	+
	+
	+import "1beadFrustrated_variants.lt"
	+import "minichaperone.lt"
	+
	+
	+# Create 8 proteins and 8 chaperones (2x2x2 array):
	+# NOTE: Below I create multiple proteins and multiple chaperones
	+# to see what would happen. (I suspect nothing good. In the
	+# 2006 paper, only 1 protein and 1 chaperone were present.)
	+
	+
	+proteins = new 1beadUnfolded [2].move(40,0,0)
	+ [2].move(0,40,0)
	+ [2].move(0,0,40)
	+
	+chaperones = new Minichaperone [2].move(40,0,0)
	+ [2].move(0,40,0)
	+ [2].move(0,0,40)
	+
	+proteins[][][*].move(20,20,20) # to avoid overlap with the chaperones
	+
	+
	+
	+# If you only want 1 protein and 1 chaperone
	+# then replace the lines above with:
	+#
	+# protein = new 1beadMisfolded
	+# chaperone = new Minichaperone
	+
	+
	+
	+
	+
	+# ---- Now define interactions between the atoms in the protein ----
	+# ---- (named "B", "L", "N") and the atom which represents the ----
	+# ---- chaperone ("c"). These interactions are tabulated. ----
	+
	+write_once("In Settings") {
	+ pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6
	+ pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0
	+ pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0
	+}
	+
	+# Note: If you want purely repulsive spheres (crowding, h=0.0)
	+# instead of an attractive "hydrophobic" chaperone (h=0.6)
	+# then replace "table_minichaperone_h=0_6.dat CH_H0_6"
	+# with "table_minichaperone_h=0.dat CH_H0"
	+# (... or just use an ordinary Lennard-Jones interaction
	+# with sigma = 6.0 and epsilon near 0.0)
	+
	+
	+# LAMMPS has many available force field styles (and atom styles). Here we
	+# select the ones which work well for the full combine system. (This should
	+# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt")
	+
	+
	+write_once("In Init") {
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+}
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
	new file mode 100644
	index 000000000..d660fee30
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
	@@ -0,0 +1,735 @@
	+# Table of the potential and its negative derivative for frustrated alpha helix
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+
	+FRUSTRATED_ALPHA
	+N 360 DEGREES
	+
	+1 0.0 -2.74081145103 0.0783990792662
	+2 1.0 -2.81950869101 0.0789852583442
	+3 2.0 -2.89876136749 0.0795096391909
	+4 3.0 -2.97850675562 0.0799703813963
	+5 4.0 -3.05868032959 0.0803657243943
	+6 5.0 -3.13921584545 0.0806939935737
	+7 6.0 -3.22004543014 0.0809536062381
	+8 7.0 -3.30109967628 0.0811430773977
	+9 8.0 -3.38230774267 0.0812610253741
	+10 9.0 -3.46359746038 0.0813061772009
	+11 10.0 -3.54489544401 0.0812773738039
	+12 11.0 -3.62612720812 0.0811735749433
	+13 12.0 -3.70721728841 0.0809938639029
	+14 13.0 -3.78808936748 0.080737451911
	+15 14.0 -3.86866640485 0.0804036822781
	+16 15.0 -3.94887077101 0.0799920342374
	+17 16.0 -4.02862438516 0.0795021264757
	+18 17.0 -4.10784885622 0.0789337203415
	+19 18.0 -4.18646562704 0.0782867227197
	+20 19.0 -4.26439612115 0.0775611885609
	+21 20.0 -4.34156189202 0.0767573230567
	+22 21.0 -4.41788477419 0.0758754834523
	+23 22.0 -4.49328703609 0.0749161804868
	+24 23.0 -4.56769153408 0.0738800794563
	+25 24.0 -4.64102186743 0.0727680008923
	+26 25.0 -4.71320253365 0.0715809208518
	+27 26.0 -4.78415908407 0.0703199708131
	+28 27.0 -4.85381827903 0.0689864371778
	+29 28.0 -4.92210824234 0.067581760373
	+30 29.0 -4.98895861476 0.0661075335571
	+31 30.0 -5.05430070586 0.0645655009259
	+32 31.0 -5.11806764409 0.0629575556235
	+33 32.0 -5.18019452449 0.061285737258
	+34 33.0 -5.24061855376 0.0595522290273
	+35 34.0 -5.29927919225 0.0577593544584
	+36 35.0 -5.3561182925 0.0559095737673
	+37 36.0 -5.41108023395 0.0540054798439
	+38 37.0 -5.46411205346 0.0520497938726
	+39 38.0 -5.51516357127 0.0500453605949
	+40 39.0 -5.56418751203 0.0479951432253
	+41 40.0 -5.61113962059 0.0459022180302
	+42 41.0 -5.65597877221 0.0437697685824
	+43 42.0 -5.69866707689 0.0416010797029
	+44 43.0 -5.7391699774 0.0393995311046
	+45 44.0 -5.77745634094 0.0371685907508
	+46 45.0 -5.81349854393 0.034911807945
	+47 46.0 -5.84727254977 0.0326328061676
	+48 47.0 -5.87875797937 0.030335275675
	+49 48.0 -5.90793817411 0.0280229658805
	+50 49.0 -5.93480025113 0.0256996775336
	+51 50.0 -5.95933515063 0.0233692547166
	+52 51.0 -5.98153767519 0.0210355766777
	+53 52.0 -6.00140652074 0.0187025495211
	+54 53.0 -6.01894429926 0.016374097773
	+55 54.0 -6.03415755288 0.0140541558448
	+56 55.0 -6.04705675953 0.0117466594146
	+57 56.0 -6.05765632981 0.00945553674764
	+58 57.0 -6.06597459526 0.00718469997761
	+59 58.0 -6.07203378786 0.00493803637051
	+60 59.0 -6.07586001075 0.00271939959245
	+61 60.0 -6.07748320034 0.000532601003776
	+62 61.0 -6.07693707962 -0.00161859899905
	+63 62.0 -6.07425910291 -0.00373049957158
	+64 63.0 -6.06949039207 -0.00579946791801
	+65 64.0 -6.06267566421 -0.00782194767468
	+66 65.0 -6.05386315117 -0.00979446715893
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	+
	+# Table of the potential and its negative derivative for frustrated beta sheet
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+
	+FRUSTRATED_BETA
	+N 360 DEGREES
	+
	+1 0.0 -2.55809068762 0.0731724739818
	+2 1.0 -2.63154144494 0.0737195744566
	+3 2.0 -2.70551060968 0.0742089966437
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	+5 4.0 -2.85476830901 0.0750080115297
	+6 5.0 -2.92993479441 0.0753144003899
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	+21 20.0 -4.0521456351 0.0716464642332
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
	new file mode 100644
	index 000000000..d2b1ed3aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
	@@ -0,0 +1,988 @@
	+# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6)
	+# Generated using:
	+# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
	+
	+CH_H0.6
	+N 981 R 3.1 8.0
	+
	+1 3.1 24321971157.7 2.4400451019e+12
	+2 3.105 14907528428.0 1.42456746092e+12
	+3 3.11 9347010266.92 8.52735030437e+11
	+4 3.115 5983057175.03 5.22187648991e+11
	+5 3.12 3902942155.05 3.26496996649e+11
	+6 3.125 2590648415.38 2.0808159227e+11
	+7 3.13 1747350825.1 1.34970444886e+11
	+8 3.135 1196139798.89 88984974583.5
	+9 3.14 830130182.341 59559787515.6
	+10 3.145 583518174.975 40428507749.3
	+11 3.15 415078797.287 27803974550.9
	+12 3.155 298562827.719 19356989964.4
	+13 3.16 217001769.743 13631486848.5
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	+981 8.0 0.0 0.0
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
	new file mode 100644
	index 000000000..82eaa7e15
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
	@@ -0,0 +1,989 @@
	+# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0)
	+# Generated using:
	+# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True
	+
	+CH_H0
	+N 981 R 3.1 8.0
	+
	+1 3.1 24322007640.7 2.44004657299e+12
	+2 3.105 14907558394.3 1.42456861215e+12
	+3 3.11 9347035105.18 8.52735941633e+11
	+4 3.115 5983077933.86 5.22188377701e+11
	+5 3.12 3902959636.31 3.26497584961e+11
	+6 3.125 2590663239.27 2.08082071378e+11
	+7 3.13 1747363476.38 1.34970838198e+11
	+8 3.135 1196150660.14 88985299862.7
	+9 3.14 830139558.184 59560058382.9
	+10 3.145 583526310.01 40428734750.9
	+11 3.15 415085889.414 27804165925.8
	+12 3.155 298569038.21 19357152203.7
	+13 3.16 217007230.904 13631625105.8
	+14 3.165 159275126.218 9703361847.17
	+15 3.17 117981153.625 6977285889.84
	+16 3.175 88152959.6539 5065076691.93
	+17 3.18 66406248.0614 3710118471.36
	+18 3.185 50412054.1061 2740803858.1
	+19 3.19 38550891.1571 2041079190.29
	+20 3.195 29685484.2812 1531623758.63
	+21 3.2 23009711.8183 1157676125.86
	+22 3.205 17947107.7408 881068391.885
	+23 3.21 14081960.9175 674956471.214
	+24 3.215 11112084.5698 520297467.685
	+25 3.22 8816139.11379 403471527.483
	+26 3.225 7030823.80219 314661158.279
	+27 3.23 5634822.39381 246736805.049
	+28 3.235 4537411.91017 194483958.161
	+29 3.24 3670317.94503 154062728.557
	+30 3.245 2981848.4679 122627006.268
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	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
	new file mode 100644
	index 000000000..e2d4a5cce
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
	@@ -0,0 +1,24 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# Optional: Make sure the pairwise energies look reasonable:
	+pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
	+pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
	+pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
	new file mode 100644
	index 000000000..523a16575
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
	@@ -0,0 +1,46 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.025
	+dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+fix fxlan all langevin 0.25 0.25 1.0 48279
	+fix fxnve all nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.25
	+# which is the folding temperature for the frustrated protein
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
	+# as it was in the paper. (Hopefully folding times should be similar.)
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 5000 #(time interval for printing out "thermo" data)
	+
	+#restart 100000000 restart_nvt
	+
	+run 1000000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README.TXT
	new file mode 100644
	index 000000000..77af3de15
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README.TXT
	@@ -0,0 +1,29 @@
	+# This directory demonstrates how to run a short simulation of
	+# the "frustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+#
	+# During this short simulation (run_short_sim.nvt.in) the protein evolves
	+# from an unfolded initial conformation to a misfolded conformation.
	+# (Visualize using VMD. Note: It can take hundreds of millions of
	+# timesteps to escape from this conformation and reach the folded state.)
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
	new file mode 100755
	index 000000000..99338c770
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
	@@ -0,0 +1,21 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+# -----------------------------------
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run_short_sim.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
	new file mode 100755
	index 000000000..f2462426f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -r table*.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..c7f8572b2
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,85 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 27 !NATOM
	+ 1 1 2 2 0.000000 1.0000 0
	+ 2 1 1 1 0.000000 1.0000 0
	+ 3 1 2 2 0.000000 1.0000 0
	+ 4 1 1 1 0.000000 1.0000 0
	+ 5 1 2 2 0.000000 1.0000 0
	+ 6 1 1 1 0.000000 1.0000 0
	+ 7 1 3 3 0.000000 1.0000 0
	+ 8 1 3 3 0.000000 1.0000 0
	+ 9 1 1 1 0.000000 1.0000 0
	+ 10 1 2 2 0.000000 1.0000 0
	+ 11 1 1 1 0.000000 1.0000 0
	+ 12 1 2 2 0.000000 1.0000 0
	+ 13 1 1 1 0.000000 1.0000 0
	+ 14 1 2 2 0.000000 1.0000 0
	+ 15 1 3 3 0.000000 1.0000 0
	+ 16 1 3 3 0.000000 1.0000 0
	+ 17 1 3 3 0.000000 1.0000 0
	+ 18 1 1 1 0.000000 1.0000 0
	+ 19 1 1 1 0.000000 1.0000 0
	+ 20 1 2 2 0.000000 1.0000 0
	+ 21 1 2 2 0.000000 1.0000 0
	+ 22 1 1 1 0.000000 1.0000 0
	+ 23 1 1 1 0.000000 1.0000 0
	+ 24 1 2 2 0.000000 1.0000 0
	+ 25 1 2 2 0.000000 1.0000 0
	+ 26 1 1 1 0.000000 1.0000 0
	+ 27 1 2 2 0.000000 1.0000 0
	+
	+ 26 !NBOND: bonds
	+ 1 2 2 3 3 4 4 5
	+ 5 6 6 7 7 8 8 9
	+ 9 10 10 11 11 12 12 13
	+ 13 14 14 15 15 16 16 17
	+ 17 18 18 19 19 20 20 21
	+ 21 22 22 23 23 24 24 25
	+ 25 26 26 27
	+
	+ 25 !NTHETA: angles
	+ 13 14 15 7 8 9 6 7 8
	+ 16 17 18 15 16 17 2 3 4
	+ 4 5 6 9 10 11 11 12 13
	+ 14 15 16 1 2 3 3 4 5
	+ 10 11 12 12 13 14 25 26 27
	+ 5 6 7 8 9 10 17 18 19
	+ 18 19 20 22 23 24 21 22 23
	+ 19 20 21 20 21 22 23 24 25
	+ 24 25 26
	+
	+ 19 !NPHI: dihedrals
	+ 1 2 3 4 2 3 4 5
	+ 3 4 5 6 4 5 6 7
	+ 8 9 10 11 9 10 11 12
	+ 10 11 12 13 11 12 13 14
	+ 12 13 14 15 15 16 17 18
	+ 16 17 18 19 17 18 19 20
	+ 18 19 20 21 19 20 21 22
	+ 20 21 22 23 21 22 23 24
	+ 22 23 24 25 23 24 25 26
	+ 24 25 26 27
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg
	new file mode 100644
	index 000000000..0869126bd
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg
	new file mode 100644
	index 000000000..357bc780a
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
	new file mode 100644
	index 000000000..074b55c73
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
	@@ -0,0 +1,216 @@
	+# This file defines the "frustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+
	+
	+1beadFrustrated {
	+
	+ # There are 3 atom types (referred to above as B, L, and N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:B 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+ }
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679
	+ $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341
	+ $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966
	+ $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709
	+ $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737
	+ $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098
	+ $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919
	+ $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901
	+ $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617
	+ $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043
	+ $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721
	+ $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951
	+ $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019
	+ $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217
	+ $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429
	+ $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711
	+ $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358
	+ $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719
	+ $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014
	+ $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053
	+ $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748
	+ $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224
	+ $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255
	+ $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346
	+ $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166
	+ $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097
	+ $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463
	+ }
	+
	+ # bond-ID bond-Type atom-ID atom-ID
	+
	+ write("Data Bonds") {
	+ $bond:b1 @bond:backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:backbone $atom:a15 $atom:a16
	+ $bond:b16 @bond:backbone $atom:a16 $atom:a17
	+ $bond:b17 @bond:backbone $atom:a17 $atom:a18
	+ $bond:b18 @bond:backbone $atom:a18 $atom:a19
	+ $bond:b19 @bond:backbone $atom:a19 $atom:a20
	+ $bond:b20 @bond:backbone $atom:a20 $atom:a21
	+ $bond:b21 @bond:backbone $atom:a21 $atom:a22
	+ $bond:b22 @bond:backbone $atom:a22 $atom:a23
	+ $bond:b23 @bond:backbone $atom:a23 $atom:a24
	+ $bond:b24 @bond:backbone $atom:a24 $atom:a25
	+ $bond:b25 @bond:backbone $atom:a25 $atom:a26
	+ $bond:b26 @bond:backbone $atom:a26 $atom:a27
	+ }
	+
	+ # (3-body) Angles are specified below
	+
	+ # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
	+ # (These interactions are not determined by atom type.)
	+
	+ # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID
	+
	+ write("Data Dihedrals") {
	+
	+ $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8
	+ # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9
	+ # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10
	+
	+ $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+
	+ # Dihedral angle forces in the turn regions were switched off
	+ # (in this model) so just I comment them out (and \ the variable names).
	+ # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16
	+ # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17
	+
	+ $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ }
	+
	+ # All consecutively bonded triplets of atoms same 3-body bond-angle
	+ # interaction parameters. Of coarse, we could specify them all explicitly
	+ # (as we did for the dihedrals above), but I wanted to show how to specify
	+ # angles by atom type instead. (You can do this for dihedrals & impropers
	+ # also.)
	+
	+ # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # (The "" is a wildcard character. I use "" to denote any atom-type or
	+ # bond-type which is defined within the current namespace: 1beadFrustrated)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ }
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond-Type bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 100.0 1.0
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # angle-Type anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 13.3333333333 105.0
	+ }
	+
	+
	+ # We use tabular dihedral potentials to implement the dihedral forces.
	+ # (Actually there is a way to use Fourier series, using multiple charmm
	+ # style dihedral interactions, but it's slower and messier.)
	+
	+ write_once("In Settings") {
	+ # style file keyword
	+ dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA
	+ dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA
	+ # No need to specify dihedral interactions in the turn regions. (none exist)
	+ }
	+
	+ write_once("In Settings") {
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @atom:B
	+ group proteins type @atom:L
	+ group proteins type @atom:N
	+ }
	+
	+ # LAMMPS has many available force field styles (and atom styles).
	+ # Here, we pick the ones which work well for this molecular model:
	+
	+ write_once("In Init") {
	+ # --- Default options for the "1BeadFrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid table spline 360
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+} # 1beadFrustrated
	+
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
	new file mode 100644
	index 000000000..54e2de437
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
	@@ -0,0 +1,85 @@
	+import "1beadFrustrated.lt"
	+
	+
	+# Alternate starting conformation (same molecule):
	+
	+
	+1beadMisfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated".
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876
	+ $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251
	+ $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085
	+ $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451
	+ $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135
	+ $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977
	+ $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409
	+ $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275
	+ $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938
	+ $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398
	+ $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186
	+ $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916
	+ $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704
	+ $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331
	+ $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056
	+ $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167
	+ $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633
	+ $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523
	+ $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791
	+ $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346
	+ $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555
	+ $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946
	+ $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493
	+ $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934
	+ $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086
	+ $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181
	+ $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868
	+ }
	+
	+} # 1beadMisfolded
	+
	+
	+1beadUnfolded inherits 1beadFrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadFrustrated"
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0
	+ $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8
	+ $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8
	+ $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0
	+ $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0
	+ $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8
	+ $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8
	+ $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0
	+ $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0
	+ $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8
	+ $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8
	+ $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0
	+ $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0
	+ $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8
	+ $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8
	+ $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2
	+ $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2
	+ $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6
	+ $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6
	+ $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2
	+ $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2
	+ $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6
	+ $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6
	+ $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2
	+ $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2
	+ $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6
	+ $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6
	+ }
	+
	+} # 1beadUnfolded
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
	new file mode 100755
	index 000000000..34c66418a
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
	@@ -0,0 +1,67 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of dihedral angle interactions used in the alpha-helix
	+# and beta-sheet regions of the frustrated protein model described in
	+# provided in figure 8 of the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# Note that the "A" and "B" parameters were incorrectly reported to be
	+# 5.4epsilon and 6.0epsilon. The values used were 5.6 and 6.0 epsilon.
	+# The phiA and phiB values were 57.29577951308232 degrees (1 rad)
	+# and 180 degrees, respectively. Both expA and expB were 6.0.
	+#
	+# To generate the table used for the alpha-helix (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+# To generate the table used for the beta-sheets (1 degree resolution) use this:
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+#
	+# (If you're curious as to why I set the location of the minima at phi_alpha
	+# to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
	+# I think the correct value turns out to be something closer to 50 degrees.)
	+
	+
	+from math import *
	+import sys
	+
	+
	+# The previous version included the repulsive core term
	+def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = pow(cos(0.5(phi-phiA)conv_units), expA)
	+ termB = pow(cos(0.5(phi-phiB)conv_units), expB)
	+ return -AtermA - BtermB
	+
	+# The previous version included the repulsive core term
	+def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
	+ conv_units = pi/180.0
	+ if use_radians:
	+ conv_units = 1.0
	+ termA = (0.5sin(0.5(phi-phiA)conv_units)
	+ expA * pow(cos(0.5(phi-phiA)conv_units), expA-1.0))
	+ termB = (0.5sin(0.5(phi-phiB)conv_units)
	+ expB * pow(cos(0.5(phi-phiB)conv_units), expB-1.0))
	+ return -conv_units(AtermA + B*termB)
	+
	+if len(sys.argv) != 10:
	+ sys.stderr.write("Error: expected 9 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
	+ sys.exit(-1)
	+
	+A = float(sys.argv[1])
	+phiA = float(sys.argv[2])
	+expA = float(sys.argv[3])
	+B = float(sys.argv[4])
	+phiB = float(sys.argv[5])
	+expB = float(sys.argv[6])
	+phi_min = float(sys.argv[7])
	+phi_max = float(sys.argv[8])
	+N = int(sys.argv[9])
	+
	+for i in range(0,N):
	+ phi = phi_min + i*(phi_max - phi_min)/(N-1)
	+ U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
	+ print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..a27595559
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
	@@ -0,0 +1,20 @@
	+import "1beadFrustrated_variants.lt"
	+
	+
	+protein = new 1beadUnfolded
	+
	+
	+
	+# Note: The protein begins in an "Unfolded" conformation. If instead
	+# you want it to begin in the folded or misfolded conformations use:
	+# protein = new 1beadFrustrated # or
	+# protein = new 1beadMisfolded
	+
	+
	+
	+# ("27.0" is the length of the protein when maximally extended)
	+write_once("Data Boundary") {
	+ 0.0 27.0 xlo xhi
	+ 0.0 27.0 ylo yhi
	+ 0.0 27.0 zlo zhi
	+}
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
	new file mode 100644
	index 000000000..d660fee30
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
	@@ -0,0 +1,735 @@
	+# Table of the potential and its negative derivative for frustrated alpha helix
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360
	+
	+FRUSTRATED_ALPHA
	+N 360 DEGREES
	+
	+1 0.0 -2.74081145103 0.0783990792662
	+2 1.0 -2.81950869101 0.0789852583442
	+3 2.0 -2.89876136749 0.0795096391909
	+4 3.0 -2.97850675562 0.0799703813963
	+5 4.0 -3.05868032959 0.0803657243943
	+6 5.0 -3.13921584545 0.0806939935737
	+7 6.0 -3.22004543014 0.0809536062381
	+8 7.0 -3.30109967628 0.0811430773977
	+9 8.0 -3.38230774267 0.0812610253741
	+10 9.0 -3.46359746038 0.0813061772009
	+11 10.0 -3.54489544401 0.0812773738039
	+12 11.0 -3.62612720812 0.0811735749433
	+13 12.0 -3.70721728841 0.0809938639029
	+14 13.0 -3.78808936748 0.080737451911
	+15 14.0 -3.86866640485 0.0804036822781
	+16 15.0 -3.94887077101 0.0799920342374
	+17 16.0 -4.02862438516 0.0795021264757
	+18 17.0 -4.10784885622 0.0789337203415
	+19 18.0 -4.18646562704 0.0782867227197
	+20 19.0 -4.26439612115 0.0775611885609
	+21 20.0 -4.34156189202 0.0767573230567
	+22 21.0 -4.41788477419 0.0758754834523
	+23 22.0 -4.49328703609 0.0749161804868
	+24 23.0 -4.56769153408 0.0738800794563
	+25 24.0 -4.64102186743 0.0727680008923
	+26 25.0 -4.71320253365 0.0715809208518
	+27 26.0 -4.78415908407 0.0703199708131
	+28 27.0 -4.85381827903 0.0689864371778
	+29 28.0 -4.92210824234 0.067581760373
	+30 29.0 -4.98895861476 0.0661075335571
	+31 30.0 -5.05430070586 0.0645655009259
	+32 31.0 -5.11806764409 0.0629575556235
	+33 32.0 -5.18019452449 0.061285737258
	+34 33.0 -5.24061855376 0.0595522290273
	+35 34.0 -5.29927919225 0.0577593544584
	+36 35.0 -5.3561182925 0.0559095737673
	+37 36.0 -5.41108023395 0.0540054798439
	+38 37.0 -5.46411205346 0.0520497938726
	+39 38.0 -5.51516357127 0.0500453605949
	+40 39.0 -5.56418751203 0.0479951432253
	+41 40.0 -5.61113962059 0.0459022180302
	+42 41.0 -5.65597877221 0.0437697685824
	+43 42.0 -5.69866707689 0.0416010797029
	+44 43.0 -5.7391699774 0.0393995311046
	+45 44.0 -5.77745634094 0.0371685907508
	+46 45.0 -5.81349854393 0.034911807945
	+47 46.0 -5.84727254977 0.0326328061676
	+48 47.0 -5.87875797937 0.030335275675
	+49 48.0 -5.90793817411 0.0280229658805
	+50 49.0 -5.93480025113 0.0256996775336
	+51 50.0 -5.95933515063 0.0233692547166
	+52 51.0 -5.98153767519 0.0210355766777
	+53 52.0 -6.00140652074 0.0187025495211
	+54 53.0 -6.01894429926 0.016374097773
	+55 54.0 -6.03415755288 0.0140541558448
	+56 55.0 -6.04705675953 0.0117466594146
	+57 56.0 -6.05765632981 0.00945553674764
	+58 57.0 -6.06597459526 0.00718469997761
	+59 58.0 -6.07203378786 0.00493803637051
	+60 59.0 -6.07586001075 0.00271939959245
	+61 60.0 -6.07748320034 0.000532601003776
	+62 61.0 -6.07693707962 -0.00161859899905
	+63 62.0 -6.07425910291 -0.00373049957158
	+64 63.0 -6.06949039207 -0.00579946791801
	+65 64.0 -6.06267566421 -0.00782194767468
	+66 65.0 -6.05386315117 -0.00979446715893
	+67 66.0 -6.04310451074 -0.0117136474624
	+68 67.0 -6.03045472992 -0.0135762103679
	+69 68.0 -6.01597202036 -0.0153789860691
	+70 69.0 -5.99971770618 -0.0171189206741
	+71 70.0 -5.98175610439 -0.0187930834719
	+72 71.0 -5.9621543982 -0.0203986739443
	+73 72.0 -5.9409825034 -0.0219330285036
	+74 73.0 -5.91831292823 -0.0233936269399
	+75 74.0 -5.89422062685 -0.0247780985587
	+76 75.0 -5.86878284696 -0.0260842279959
	+77 76.0 -5.84207897162 -0.0273099606906
	+78 77.0 -5.81419035593 -0.0284534080045
	+79 78.0 -5.78520015867 -0.0295128519729
	+80 79.0 -5.7551931694 -0.0304867496727
	+81 80.0 -5.72425563141 -0.0313737371989
	+82 81.0 -5.6924750609 -0.0321726332348
	+83 82.0 -5.65994006273 -0.0328824422092
	+84 83.0 -5.62674014332 -0.0335023570292
	+85 84.0 -5.59296552097 -0.0340317613814
	+86 85.0 -5.55870693409 -0.0344702315961
	+87 86.0 -5.52405544786 -0.0348175380654
	+88 87.0 -5.48910225957 -0.0350736462148
	+89 88.0 -5.45393850338 -0.0352387170203
	+90 89.0 -5.41865505462 -0.0353131070729
	+91 90.0 -5.38334233438 -0.0352973681855
	+92 91.0 -5.34809011465 -0.0351922465446
	+93 92.0 -5.31298732458 -0.0349986814067
	+94 93.0 -5.27812185824 -0.034717803342
	+95 94.0 -5.24358038438 -0.0343509320285
	+96 95.0 -5.2094481586 -0.0338995736008
	+97 96.0 -5.17580883839 -0.0333654175598
	+98 97.0 -5.14274430152 -0.0327503332496
	+99 98.0 -5.11033446814 -0.0320563659092
	+100 99.0 -5.07865712698 -0.0312857323082
	+101 100.0 -5.04778776623 -0.0304408159764
	+102 101.0 -5.01779940929 -0.0295241620384
	+103 102.0 -4.98876245596 -0.0285384716647
	+104 103.0 -4.96074452928 -0.0274865961525
	+105 104.0 -4.93381032851 -0.0263715306507
	+106 105.0 -4.90802148862 -0.0251964075427
	+107 106.0 -4.88343644644 -0.0239644895038
	+108 107.0 -4.86011031397 -0.0226791622487
	+109 108.0 -4.83809475914 -0.0213439269874
	+110 109.0 -4.81743789414 -0.0199623926068
	+111 110.0 -4.79818417182 -0.0185382675969
	+112 111.0 -4.78037429015 -0.0170753517415
	+113 112.0 -4.76404510526 -0.0155775275918
	+114 113.0 -4.74922955293 -0.0140487517461
	+115 114.0 -4.73595657904 -0.0124930459538
	+116 115.0 -4.7242510789 -0.0109144880672
	+117 116.0 -4.71413384576 -0.00931720286182
	+118 117.0 -4.70562152846 -0.00770535274772
	+119 118.0 -4.69872659855 -0.00608312839491
	+120 119.0 -4.69345732669 -0.00445473929448
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	+
	+# Table of the potential and its negative derivative for frustrated beta sheet
	+# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
	+# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360
	+
	+FRUSTRATED_BETA
	+N 360 DEGREES
	+
	+1 0.0 -2.55809068762 0.0731724739818
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	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run.in.min
	new file mode 100644
	index 000000000..fce9843aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
	new file mode 100644
	index 000000000..2974c12e8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
	@@ -0,0 +1,50 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.025
	+dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+# Keep the chaperonin fixed. Only let the protein move.
	+
	+fix fxlan proteins langevin 0.25 0.25 1.0 48279
	+fix fxnve proteins nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.25
	+# which is the folding temperature for the frustrated protein
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
	+# as it was in the paper. (Hopefully folding times should be similar.)
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 50 #(time interval for printing out "thermo" data)
	+
	+#restart 100000000 restart_nvt
	+
	+# Just run it long enough for it to collapse (not fold)
	+# (If you need to run it longer, then dump trajectory data less frequently.)
	+run 50000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
	new file mode 100644
	index 000000000..5da41b9a8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
	@@ -0,0 +1,32 @@
	+# This directory demonstrates how to run a short simulation of
	+# the "unfrustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+#
	+# In this example, the protein is placed inside a repulsive sphere
	+# of radius 6.0 sigma which confines its motion.
	+# (This sphere is sometimes called the "chaperonin", because
	+# we were using it to model the crude behavior of a chaperonin cavity.)
	+#
	+# During this short simulation (run.in.nvt) the protein evolves
	+# from an unfolded initial conformation to the folded state.
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
	new file mode 100755
	index 000000000..45bd2d451
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
	new file mode 100755
	index 000000000..f2462426f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
	@@ -0,0 +1,24 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+ cp -r table*.dat ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..7763505c0
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,98 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 28 !NATOM
	+ 1 1 1 1 0.000000 100.0000 0
	+ 2 2 3 3 0.000000 1.0000 0
	+ 3 2 2 2 0.000000 1.0000 0
	+ 4 2 3 3 0.000000 1.0000 0
	+ 5 2 2 2 0.000000 1.0000 0
	+ 6 2 3 3 0.000000 1.0000 0
	+ 7 2 2 2 0.000000 1.0000 0
	+ 8 2 4 4 0.000000 1.0000 0
	+ 9 2 4 4 0.000000 1.0000 0
	+ 10 2 2 2 0.000000 1.0000 0
	+ 11 2 3 3 0.000000 1.0000 0
	+ 12 2 2 2 0.000000 1.0000 0
	+ 13 2 3 3 0.000000 1.0000 0
	+ 14 2 2 2 0.000000 1.0000 0
	+ 15 2 3 3 0.000000 1.0000 0
	+ 16 2 4 4 0.000000 1.0000 0
	+ 17 2 4 4 0.000000 1.0000 0
	+ 18 2 4 4 0.000000 1.0000 0
	+ 19 2 2 2 0.000000 1.0000 0
	+ 20 2 2 2 0.000000 1.0000 0
	+ 21 2 3 3 0.000000 1.0000 0
	+ 22 2 3 3 0.000000 1.0000 0
	+ 23 2 2 2 0.000000 1.0000 0
	+ 24 2 2 2 0.000000 1.0000 0
	+ 25 2 3 3 0.000000 1.0000 0
	+ 26 2 3 3 0.000000 1.0000 0
	+ 27 2 2 2 0.000000 1.0000 0
	+ 28 2 3 3 0.000000 1.0000 0
	+
	+ 26 !NBOND: bonds
	+ 2 3 3 4 4 5 5 6
	+ 6 7 7 8 8 9 9 10
	+ 10 11 11 12 12 13 13 14
	+ 14 15 15 16 16 17 17 18
	+ 18 19 19 20 20 21 21 22
	+ 22 23 23 24 24 25 25 26
	+ 26 27 27 28
	+
	+ 25 !NTHETA: angles
	+ 3 4 5 5 6 7 10 11 12
	+ 12 13 14 8 9 10 7 8 9
	+ 17 18 19 19 20 21 23 24 25
	+ 22 23 24 2 3 4 4 5 6
	+ 11 12 13 13 14 15 26 27 28
	+ 15 16 17 6 7 8 9 10 11
	+ 14 15 16 18 19 20 20 21 22
	+ 21 22 23 24 25 26 25 26 27
	+ 16 17 18
	+
	+ 43 !NPHI: dihedrals
	+ 2 3 4 5 2 3 4 5
	+ 3 4 5 6 3 4 5 6
	+ 4 5 6 7 4 5 6 7
	+ 5 6 7 8 5 6 7 8
	+ 6 7 8 9 7 8 9 10
	+ 8 9 10 11 9 10 11 12
	+ 9 10 11 12 10 11 12 13
	+ 10 11 12 13 11 12 13 14
	+ 11 12 13 14 12 13 14 15
	+ 12 13 14 15 13 14 15 16
	+ 13 14 15 16 14 15 16 17
	+ 15 16 17 18 16 17 18 19
	+ 16 17 18 19 17 18 19 20
	+ 17 18 19 20 18 19 20 21
	+ 18 19 20 21 19 20 21 22
	+ 19 20 21 22 20 21 22 23
	+ 20 21 22 23 21 22 23 24
	+ 21 22 23 24 22 23 24 25
	+ 22 23 24 25 23 24 25 26
	+ 23 24 25 26 24 25 26 27
	+ 24 25 26 27 25 26 27 28
	+ 25 26 27 28
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg
	new file mode 100644
	index 000000000..a0da344db
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg
	new file mode 100644
	index 000000000..a1aa5bd85
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
	new file mode 100644
	index 000000000..0dc1f5dd0
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt
	@@ -0,0 +1,255 @@
	+# This file defines a pair of coarse-grained protein models used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+
	+
	+1beadUnfrustrated {
	+
	+ # Note: the "unfrustrated" model is kind of funny looking. (My apologies.)
	+
	+ # There are 3 atom types (referred to above as B, L, and N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:B 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+ }
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118
	+ $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074
	+ $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456
	+ $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926
	+ $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356
	+ $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634
	+ $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503
	+ $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852
	+ $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528
	+ $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863
	+ $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636
	+ $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065
	+ $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921
	+ $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738
	+ $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232
	+ $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693
	+ $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841
	+ $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008
	+ $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678
	+ $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878
	+ $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001
	+ $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365
	+ $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748
	+ $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731
	+ $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442
	+ $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789
	+ $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241
	+ }
	+
	+ # bond-ID bond-Type atom-ID atom-ID
	+
	+ write("Data Bonds") {
	+ $bond:b1 @bond:backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:backbone $atom:a15 $atom:a16
	+ $bond:b16 @bond:backbone $atom:a16 $atom:a17
	+ $bond:b17 @bond:backbone $atom:a17 $atom:a18
	+ $bond:b18 @bond:backbone $atom:a18 $atom:a19
	+ $bond:b19 @bond:backbone $atom:a19 $atom:a20
	+ $bond:b20 @bond:backbone $atom:a20 $atom:a21
	+ $bond:b21 @bond:backbone $atom:a21 $atom:a22
	+ $bond:b22 @bond:backbone $atom:a22 $atom:a23
	+ $bond:b23 @bond:backbone $atom:a23 $atom:a24
	+ $bond:b24 @bond:backbone $atom:a24 $atom:a25
	+ $bond:b25 @bond:backbone $atom:a25 $atom:a26
	+ $bond:b26 @bond:backbone $atom:a26 $atom:a27
	+ }
	+
	+ # (3-body) Angles are specified below
	+
	+ # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
	+ # (These interactions are not determined by atom type.)
	+ #
	+ # Note that some quartets of atoms are listed because their
	+ # potentials contain multiple terms in the Fourier expansion.
	+ # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
	+ #
	+ # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID
	+
	+ write("Data Dihedrals") {
	+ $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+ $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+ $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8
	+ $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9
	+ $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10
	+ $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+ $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+ $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16
	+ $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17
	+ $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ }
	+
	+ # All consecutively bonded triplets of atoms same 3-body bond-angle
	+ # interaction parameters. Of coarse, we could specify them all explicitly
	+ # (as we did for the dihedrals above), but I wanted to show how to specify
	+ # angles by atom type instead. (You can do this for dihedrals & impropers
	+ # also.)
	+
	+ # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # (The "" is a wildcard character. I use "" to denote any atom-type or
	+ # bond-type which is defined within the current namespace: 1beadUnfrustrated)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ }
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond-Type bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 100.0 1.0
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # angle-Type anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 13.3333333333 105.0
	+ }
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ #
	+ # The corresponding command is:
	+ #
	+ # dihedral_coeff dihedralType dihedralstylename K n d w
	+ # ("w" is the weight for 1-4 pair interactions, which we set to 0)
	+
	+ # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d
	+ # parameters. I'm hoping this will be fixed eventually.
	+
	+ write_once("In Settings") {
	+ # Correct version:
	+ #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0
	+ # Correct version:
	+ #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0
	+ dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0
	+ dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0
	+ dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0
	+ # Correct version:
	+ # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0
	+ dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0
	+ dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0
	+ dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0
	+ }
	+
	+ write_once("In Settings") {
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @atom:B
	+ group proteins type @atom:L
	+ group proteins type @atom:N
	+ }
	+
	+ # LAMMPS has many available force field styles (and atom styles).
	+ # Here, we pick the ones which work well for this molecular model:
	+
	+ write_once("In Init") {
	+ # --- Default options for the "1BeadUnfrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid charmm
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+} # 1beadUnfrustrated
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
	new file mode 100644
	index 000000000..cbc8fe217
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt
	@@ -0,0 +1,45 @@
	+import "1beadUnfrustrated.lt"
	+
	+
	+# Alternate starting conformation (same molecule):
	+
	+
	+1beadUnfolded inherits 1beadUnfrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadUnfrustrated"
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0
	+ $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8
	+ $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8
	+ $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0
	+ $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0
	+ $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8
	+ $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8
	+ $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0
	+ $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0
	+ $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8
	+ $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8
	+ $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0
	+ $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0
	+ $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8
	+ $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8
	+ $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2
	+ $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2
	+ $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6
	+ $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6
	+ $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2
	+ $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2
	+ $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6
	+ $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6
	+ $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2
	+ $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2
	+ $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6
	+ $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6
	+ }
	+
	+} # 1beadUnfolded
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
	new file mode 100644
	index 000000000..8266d2a89
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt
	@@ -0,0 +1,41 @@
	+# Here we define a trivial molecule containing only one particle.
	+
	+Chaperonin {
	+
	+ # atomID molID atomType charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:C $mol @atom:C 0.0 0.0 0.0 0.0
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:C 100.0
	+ }
	+
	+ write_once("In Settings") {
	+ # If for some reason there are multiple chaperones present,
	+ # I assume that they interact repulsively (hence, L=0)
	+ # i j epsilon sigma K L
	+
	+ pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0
	+
	+ # Optional: define the atoms in the "chaperonins" group:
	+ # (Defining a group for the chaperone makes it easy to immobilize it later.)
	+
	+ group chaperonins type @atom:C
	+ }
	+
	+
	+ # Specify which pair_styles, and atom styles work well with
	+ # this model. (Again this can be overridden later.)
	+
	+ write_once("In Init") {
	+ units lj
	+ atom_style full
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
	+ }
	+
	+} # Chaperonin
	+
	+# We have not specified how this particle interacts with other particles
	+# besides itself. Later on you must do this.
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
	new file mode 100755
	index 000000000..9b86809cc
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py
	@@ -0,0 +1,87 @@
	+#!/usr/bin/env python
	+
	+# Calculate a table of pairwise energies and forces between atoms in the
	+# protein and a chaperone provided in the supplemental materials section of:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# This is stored in a tabulated force field with a singularity at a distance R.
	+#
	+# To calculate the table for interaction between
	+# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
	+# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181
	+# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
	+# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
	+# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True
	+
	+from math import *
	+import sys
	+
	+def U(r, eps, sigma, R, h):
	+ #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 4.0piRR4.0eps(pow((sigma/R), 12.0)
	+ - h*pow((sigma/R), 6.0))
	+ xp = sigma/(r+R)
	+ xm = sigma/(r-R)
	+ term10 = pow(xm, 10.0) - pow(xp, 10.0)
	+ term4 = pow(xm, 4.0) - pow(xp, 4.0)
	+ return 4.0pieps(R/r) (0.2term10 - 0.5h*term4)
	+
	+def F(r, eps, sigma, R, h):
	+ # Formula is undefined at r=0, but you can take the limit:
	+ if r <= 0:
	+ return 0.0
	+ product_term_a = U(r, eps, sigma, R, h) / r
	+ ixp = (r+R)/sigma
	+ ixm = (r-R)/sigma
	+ dix_dr = 1.0/sigma
	+ term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
	+ term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0))
	+ product_term_b = 4.0epspi(R/r) (0.2term10 - 0.5h*term4)
	+ return product_term_a + product_term_b
	+
	+
	+class InputError(Exception):
	+ """ A generic exception object containing a string for error reporting.
	+
	+ """
	+ def __init__(self, err_msg):
	+ self.err_msg = err_msg
	+ def __str__(self):
	+ return self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+if len(sys.argv) < 8:
	+ sys.stderr.write("Error: expected 7 arguments:\n"
	+ "\n"
	+ "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
	+ sys.exit(-1)
	+
	+epsilon = float(sys.argv[1])
	+sigma = float(sys.argv[2])
	+R = float(sys.argv[3])
	+h = float(sys.argv[4])
	+rmin = float(sys.argv[5])
	+rmax = float(sys.argv[6])
	+N = int(sys.argv[7])
	+
	+subtract_Urcut = False
	+if len(sys.argv) == 9:
	+ subtract_Urcut = True
	+rcut = rmax
	+
	+for i in range(0,N):
	+ r = rmin + i*(rmax-rmin)/(N-1)
	+ U_r = U(r, epsilon, sigma, R, h)
	+ F_r = F(r, epsilon, sigma, R, h)
	+ if subtract_Urcut:
	+ U_r -= U(rcut, epsilon, sigma, R, h)
	+ if (r >= rcut) or (i==N-1):
	+ U_r = 0.0
	+ F_r = 0.0
	+ print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..d8781c26f
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt
	@@ -0,0 +1,45 @@
	+write_once("Data Boundary") {
	+ 0.0 20.0 xlo xhi
	+ 0.0 20.0 ylo yhi
	+ 0.0 20.0 zlo zhi
	+}
	+
	+
	+import "chaperonin.lt"
	+import "1beadUnfrustrated_variants.lt"
	+
	+
	+chaperinin = new Chaperonin # (hollow chaperonin, encloses protein)
	+protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein)
	+
	+
	+
	+# Now define interactions between the "c" atom in the
	+# chaperone and the "B", "L", "N" atoms in the protein:
	+
	+write_once("In Settings") {
	+ pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.dat CH_H0
	+ pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L table table_chaperonin_h=0.dat CH_H0
	+ pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N table table_chaperonin_h=0.dat CH_H0
	+ # Note: In this example, the chaperone is playing the role of a repulsive wall
	+ # (confinement). To use a sticky chaperonin, replace the first line with this:
	+ # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475
	+}
	+
	+
	+
	+# LAMMPS has many available force field styles (and atom styles).
	+# Here, we pick the ones which work well for this molecular model:
	+
	+write_once("In Init") {
	+ # --- Default options for the "1BeadUnfrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid charmm
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+}
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
	new file mode 100644
	index 000000000..675d228a9
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat
	@@ -0,0 +1,1188 @@
	+# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475).
	+# LAMMPS would crash unless I set the minimum radius to a positive value (not 0)
	+
	+CH_H0.475
	+N 1181 R 0.00000000001 5.9
	+
	+1 0.00000000001 -0.018422088583 0.0
	+2 0.005 -0.0184221525389 2.55824082873e-05
	+3 0.01 -0.0184223444081 5.11654127471e-05
	+4 0.015 -0.018422664195 7.67496107175e-05
	+5 0.02 -0.0184231119071 0.000102335598797
	+6 0.025 -0.018423687555 0.000127923973785
	+7 0.03 -0.0184243911519 0.000153515332637
	+8 0.035 -0.0184252227143 0.000179110272379
	+9 0.04 -0.0184261822615 0.000204709390236
	+10 0.045 -0.0184272698161 0.000230313283607
	+11 0.05 -0.0184284854033 0.000255922550119
	+12 0.055 -0.0184298290516 0.000281537787625
	+13 0.06 -0.0184313007922 0.000307159594253
	+14 0.065 -0.0184329006595 0.000332788568419
	+15 0.07 -0.0184346286908 0.000358425308862
	+16 0.075 -0.0184364849265 0.000384070414671
	+17 0.08 -0.0184384694099 0.000409724485298
	+18 0.085 -0.0184405821873 0.000435388120601
	+19 0.09 -0.018442823308 0.000461061920867
	+20 0.095 -0.0184451928244 0.000486746486835
	+21 0.1 -0.0184476907918 0.000512442419724
	+22 0.105 -0.0184503172686 0.00053815032126
	+23 0.11 -0.018453072316 0.000563870793707
	+24 0.115 -0.0184559559985 0.00058960443989
	+25 0.12 -0.0184589683834 0.000615351863219
	+26 0.125 -0.0184621095411 0.000641113667723
	+27 0.13 -0.018465379545 0.000666890458074
	+28 0.135 -0.0184687784716 0.000692682839612
	+29 0.14 -0.0184723064004 0.000718491418378
	+30 0.145 -0.0184759634138 0.000744316801133
	+31 0.15 -0.0184797495974 0.000770159595394
	+32 0.155 -0.0184836650398 0.000796020409456
	+33 0.16 -0.0184877098326 0.000821899852421
	+34 0.165 -0.0184918840704 0.000847798534223
	+35 0.17 -0.018496187851 0.000873717065662
	+36 0.175 -0.0185006212752 0.000899656058423
	+37 0.18 -0.0185051844467 0.000925616125112
	+38 0.185 -0.0185098774726 0.000951597879278
	+39 0.19 -0.0185147004627 0.000977601935442
	+40 0.195 -0.0185196535301 0.00100362890913
	+41 0.2 -0.018524736791 0.00102967941688
	+42 0.205 -0.0185299503645 0.00105575407632
	+43 0.21 -0.018535294373 0.00108185350613
	+44 0.215 -0.0185407689419 0.00110797832612
	+45 0.22 -0.0185463741997 0.00113412915723
	+46 0.225 -0.0185521102779 0.00116030662158
	+47 0.23 -0.0185579773113 0.00118651134249
	+48 0.235 -0.0185639754378 0.00121274394448
	+49 0.24 -0.0185701047983 0.00123900505337
	+50 0.245 -0.0185763655369 0.00126529529622
	+51 0.25 -0.0185827578008 0.00129161530144
	+52 0.255 -0.0185892817405 0.00131796569874
	+53 0.26 -0.0185959375095 0.00134434711924
	+54 0.265 -0.0186027252645 0.00137076019543
	+55 0.27 -0.0186096451653 0.00139720556125
	+56 0.275 -0.018616697375 0.00142368385209
	+57 0.28 -0.0186238820597 0.00145019570482
	+58 0.285 -0.018631199389 0.00147674175783
	+59 0.29 -0.0186386495354 0.00150332265107
	+60 0.295 -0.0186462326747 0.00152993902605
	+61 0.3 -0.0186539489859 0.00155659152589
	+62 0.305 -0.0186617986512 0.00158328079535
	+63 0.31 -0.0186697818562 0.00161000748085
	+64 0.315 -0.0186778987894 0.00163677223051
	+65 0.32 -0.018686149643 0.00166357569418
	+66 0.325 -0.018694534612 0.00169041852345
	+67 0.33 -0.0187030538949 0.00171730137172
	+68 0.335 -0.0187117076935 0.0017442248942
	+69 0.34 -0.0187204962128 0.00177118974793
	+70 0.345 -0.018729419661 0.00179819659187
	+71 0.35 -0.0187384782498 0.00182524608685
	+72 0.355 -0.018747672194 0.00185233889566
	+73 0.36 -0.018757001712 0.00187947568307
	+74 0.365 -0.0187664670253 0.00190665711585
	+75 0.37 -0.0187760683587 0.0019338838628
	+76 0.375 -0.0187858059405 0.00196115659479
	+77 0.38 -0.0187956800024 0.00198847598479
	+78 0.385 -0.0188056907793 0.00201584270792
	+79 0.39 -0.0188158385095 0.00204325744145
	+80 0.395 -0.0188261234348 0.00207072086484
	+81 0.4 -0.0188365458004 0.00209823365979
	+82 0.405 -0.0188471058549 0.00212579651027
	+83 0.41 -0.0188578038501 0.00215341010252
	+84 0.415 -0.0188686400416 0.00218107512514
	+85 0.42 -0.0188796146882 0.00220879226907
	+86 0.425 -0.0188907280523 0.00223656222766
	+87 0.43 -0.0189019803997 0.00226438569667
	+88 0.435 -0.0189133719996 0.00229226337435
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	+1127 5.63 55531.6077773 -1493742.80799
	+1128 5.635 63583.9274287 -1733684.84106
	+1129 5.64 72939.5241308 -2016315.88337
	+1130 5.645 83832.0618829 -2349991.60166
	+1131 5.65 96541.300368 -2744856.56324
	+1132 5.655 111403.042767 -3213261.07776
	+1133 5.66 128821.420452 -3770283.30061
	+1134 5.665 149284.109551 -4434385.29693
	+1135 5.67 173381.238005 -5228240.185
	+1136 5.675 201828.953692 -6179778.54971
	+1137 5.68 235498.900026 -7323516.93224
	+1138 5.685 275455.2056 -8702250.57742
	+1139 5.69 323001.06674 -10369218.4143
	+1140 5.695 379737.623748 -12390882.7371
	+1141 5.7 447638.654038 -14850512.384
	+1142 5.705 529145.697826 -17852820.7393
	+1143 5.71 627289.689791 -21529994.6762
	+1144 5.715 745847.124656 -26049566.1236
	+1145 5.72 889541.417924 -31624736.2614
	+1146 5.725 1064303.6889 -38527980.3963
	+1147 5.73 1277612.0471 -47109063.5591
	+1148 5.735 1538935.10642 -57819017.4811
	+1149 5.74 1860314.59485 -71242218.9505
	+1150 5.745 2257134.5845 -88139540.3817
	+1151 5.75 2749142.49547 -109506722.176
	+1152 5.755 3361811.73098 -136653799.897
	+1153 5.76 4128170.65016 -171313840.077
	+1154 5.765 5091272.07333 -215792744.495
	+1155 5.77 6307548.29223 -273176998.31
	+1156 5.775 7851398.52158 -347623759.363
	+1157 5.78 9821503.74726 -444768835.455
	+1158 5.785 12349580.5127 -572304762.479
	+1159 5.79 15612604.744 -740806327.342
	+1160 5.795 19850012.3018 -964919124.004
	+1161 5.8 25388097.1921 -1265085490.72
	+1162 5.805 32674911.255 -1670073366.45
	+1163 5.81 42330627.3386 -2220716617.13
	+1164 5.815 55220893.742 -2975502155.22
	+1165 5.82 72564721.5485 -4019002953.22
	+1166 5.825 96094798.4335 -5474746758.15
	+1167 5.83 128298297.388 -7525081897.32
	+1168 5.835 172782757.396 -10442221387.6
	+1169 5.84 234838762.891 -14637386017.7
	+1170 5.845 322316442.616 -20739670704.4
	+1171 5.85 447009526.718 -29724465089.5
	+1172 5.855 626872755.056 -43125823862.6
	+1173 5.86 889629660.718 -63393502739.0
	+1174 5.865 1278740106.83 -94503868935.1
	+1175 5.87 1863446791.23 -1.43025101229e+11
	+1176 5.875 2756012237.96 -2.20012469835e+11
	+1177 5.88 4141901662.1 -3.44454801129e+11
	+1178 5.885 6333810219.82 -5.49690750348e+11
	+1179 5.89 9870702215.02 -8.95661856872e+11
	+1180 5.895 15704120493.1 -1.49296797827e+12
	+1181 5.9 25558689542.6 -2.55153879404e+12
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
	new file mode 100644
	index 000000000..2ad6d7b69
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat
	@@ -0,0 +1,1187 @@
	+# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0)
	+
	+CH_H0
	+N 1181 R 0.00000000001 5.9
	+
	+1 0.00000000001 8.31299178857e-07 0.0
	+2 0.005 8.31311879342e-07 -5.08022586688e-09
	+3 0.01 8.31349981758e-07 -1.01608369733e-08
	+4 0.015 8.31413488996e-07 -1.52422186449e-08
	+5 0.02 8.31502405871e-07 -2.03247562721e-08
	+6 0.025 8.31616739127e-07 -2.54088353865e-08
	+7 0.03 8.31756497437e-07 -3.04948417048e-08
	+8 0.035 8.319216914e-07 -3.55831611709e-08
	+9 0.04 8.32112333547e-07 -4.06741800058e-08
	+10 0.045 8.32328438343e-07 -4.57682847516e-08
	+11 0.05 8.32570022183e-07 -5.08658623183e-08
	+12 0.055 8.328371034e-07 -5.59673000292e-08
	+13 0.06 8.33129702263e-07 -6.10729856679e-08
	+14 0.065 8.33447840983e-07 -6.61833075238e-08
	+15 0.07 8.33791543713e-07 -7.12986544391e-08
	+16 0.075 8.34160836552e-07 -7.64194158551e-08
	+17 0.08 8.34555747546e-07 -8.15459818584e-08
	+18 0.085 8.34976306696e-07 -8.66787432278e-08
	+19 0.09 8.35422545957e-07 -9.18180914814e-08
	+20 0.095 8.35894499243e-07 -9.69644189231e-08
	+21 0.1 8.36392202433e-07 -1.0211811869e-07
	+22 0.105 8.36915693374e-07 -1.07279584798e-07
	+23 0.11 8.37465011883e-07 -1.12449212192e-07
	+24 0.115 8.38040199757e-07 -1.17627396792e-07
	+25 0.12 8.38641300774e-07 -1.22814535539e-07
	+26 0.125 8.392683607e-07 -1.28011026445e-07
	+27 0.13 8.39921427291e-07 -1.33217268641e-07
	+28 0.135 8.40600550305e-07 -1.38433662423e-07
	+29 0.14 8.41305781504e-07 -1.43660609303e-07
	+30 0.145 8.42037174658e-07 -1.48898512057e-07
	+31 0.15 8.42794785557e-07 -1.54147774771e-07
	+32 0.155 8.43578672015e-07 -1.59408802894e-07
	+33 0.16 8.44388893873e-07 -1.64682003285e-07
	+34 0.165 8.45225513015e-07 -1.69967784262e-07
	+35 0.17 8.46088593367e-07 -1.75266555654e-07
	+36 0.175 8.46978200908e-07 -1.80578728847e-07
	+37 0.18 8.4789440368e-07 -1.85904716839e-07
	+38 0.185 8.48837271792e-07 -1.91244934288e-07
	+39 0.19 8.49806877432e-07 -1.96599797561e-07
	+40 0.195 8.50803294874e-07 -2.01969724788e-07
	+41 0.2 8.51826600486e-07 -2.07355135913e-07
	+42 0.205 8.52876872743e-07 -2.12756452745e-07
	+43 0.21 8.5395419223e-07 -2.18174099007e-07
	+44 0.215 8.55058641658e-07 -2.23608500394e-07
	+45 0.22 8.56190305871e-07 -2.29060084623e-07
	+46 0.225 8.57349271858e-07 -2.34529281482e-07
	+47 0.23 8.5853562876e-07 -2.40016522891e-07
	+48 0.235 8.59749467885e-07 -2.4552224295e-07
	+49 0.24 8.60990882715e-07 -2.51046877993e-07
	+50 0.245 8.62259968921e-07 -2.56590866647e-07
	+51 0.25 8.63556824372e-07 -2.62154649881e-07
	+52 0.255 8.64881549149e-07 -2.67738671065e-07
	+53 0.26 8.66234245555e-07 -2.73343376025e-07
	+54 0.265 8.67615018129e-07 -2.78969213098e-07
	+55 0.27 8.69023973658e-07 -2.84616633187e-07
	+56 0.275 8.70461221189e-07 -2.90286089823e-07
	+57 0.28 8.71926872044e-07 -2.95978039217e-07
	+58 0.285 8.73421039834e-07 -3.0169294032e-07
	+59 0.29 8.74943840469e-07 -3.07431254881e-07
	+60 0.295 8.76495392179e-07 -3.13193447505e-07
	+61 0.3 8.7807581552e-07 -3.18979985713e-07
	+62 0.305 8.79685233396e-07 -3.24791340003e-07
	+63 0.31 8.8132377107e-07 -3.30627983906e-07
	+64 0.315 8.82991556179e-07 -3.36490394052e-07
	+65 0.32 8.84688718753e-07 -3.42379050225e-07
	+66 0.325 8.86415391229e-07 -3.48294435432e-07
	+67 0.33 8.88171708466e-07 -3.54237035959e-07
	+68 0.335 8.89957807764e-07 -3.60207341438e-07
	+69 0.34 8.91773828877e-07 -3.66205844906e-07
	+70 0.345 8.93619914037e-07 -3.72233042875e-07
	+71 0.35 8.95496207963e-07 -3.78289435392e-07
	+72 0.355 8.97402857887e-07 -3.84375526106e-07
	+73 0.36 8.99340013567e-07 -3.90491822333e-07
	+74 0.365 9.01307827305e-07 -3.96638835124e-07
	+75 0.37 9.0330645397e-07 -4.02817079329e-07
	+76 0.375 9.05336051015e-07 -4.09027073668e-07
	+77 0.38 9.07396778494e-07 -4.152693408e-07
	+78 0.385 9.09488799088e-07 -4.21544407387e-07
	+79 0.39 9.11612278118e-07 -4.2785280417e-07
	+80 0.395 9.13767383571e-07 -4.34195066035e-07
	+81 0.4 9.15954286119e-07 -4.40571732086e-07
	+82 0.405 9.18173159138e-07 -4.46983345718e-07
	+83 0.41 9.20424178735e-07 -4.53430454687e-07
	+84 0.415 9.22707523764e-07 -4.59913611186e-07
	+85 0.42 9.25023375853e-07 -4.66433371919e-07
	+86 0.425 9.27371919425e-07 -4.72990298174e-07
	+87 0.43 9.29753341721e-07 -4.795849559e-07
	+88 0.435 9.32167832821e-07 -4.86217915785e-07
	+89 0.44 9.34615585674e-07 -4.9288975333e-07
	+90 0.445 9.37096796117e-07 -4.99601048932e-07
	+91 0.45 9.39611662902e-07 -5.0635238796e-07
	+92 0.455 9.4216038772e-07 -5.13144360835e-07
	+93 0.46 9.44743175226e-07 -5.19977563112e-07
	+94 0.465 9.47360233068e-07 -5.26852595561e-07
	+95 0.47 9.50011771908e-07 -5.33770064252e-07
	+96 0.475 9.52698005456e-07 -5.40730580635e-07
	+97 0.48 9.55419150489e-07 -5.47734761627e-07
	+98 0.485 9.58175426884e-07 -5.54783229699e-07
	+99 0.49 9.60967057644e-07 -5.61876612959e-07
	+100 0.495 9.63794268928e-07 -5.69015545241e-07
	+101 0.5 9.66657290077e-07 -5.76200666196e-07
	+102 0.505 9.69556353647e-07 -5.83432621378e-07
	+103 0.51 9.72491695434e-07 -5.90712062337e-07
	+104 0.515 9.75463554509e-07 -5.9803964671e-07
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	+130 0.645 1.06641504821e-06 -8.07768105686e-07
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	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
	new file mode 100644
	index 000000000..fce9843aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
	new file mode 100644
	index 000000000..5fb8d71b3
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt
	@@ -0,0 +1,48 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.025
	+dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+# Keep the chaperonin fixed. Only let the protein move.
	+
	+fix fxlan proteins langevin 0.39 0.39 1.0 48279
	+fix fxnve proteins nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.39
	+# which is the folding temperature for the unfrustrated protein.
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
	+# as it was in the paper. (Hopefully folding times should be similar.)
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 50 #(time interval for printing out "thermo" data)
	+
	+#restart 100000000 restart_nvt
	+
	+run 5000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
	new file mode 100644
	index 000000000..b2770e3e3
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README.TXT
	@@ -0,0 +1,27 @@
	+# This directory demonstrates how to run a short simulation of
	+# the "unfrustrated" coarse-grained protein model used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+#
	+# During this short simulation (run.in.nvt) the protein evolves
	+# from an unfolded initial conformation to the folded state.
	+#
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
	new file mode 100755
	index 000000000..45bd2d451
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
	new file mode 100755
	index 000000000..cb3196cf8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..1470af4bc
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,97 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 27 !NATOM
	+ 1 1 2 2 0.000000 1.0000 0
	+ 2 1 1 1 0.000000 1.0000 0
	+ 3 1 2 2 0.000000 1.0000 0
	+ 4 1 1 1 0.000000 1.0000 0
	+ 5 1 2 2 0.000000 1.0000 0
	+ 6 1 1 1 0.000000 1.0000 0
	+ 7 1 3 3 0.000000 1.0000 0
	+ 8 1 3 3 0.000000 1.0000 0
	+ 9 1 1 1 0.000000 1.0000 0
	+ 10 1 2 2 0.000000 1.0000 0
	+ 11 1 1 1 0.000000 1.0000 0
	+ 12 1 2 2 0.000000 1.0000 0
	+ 13 1 1 1 0.000000 1.0000 0
	+ 14 1 2 2 0.000000 1.0000 0
	+ 15 1 3 3 0.000000 1.0000 0
	+ 16 1 3 3 0.000000 1.0000 0
	+ 17 1 3 3 0.000000 1.0000 0
	+ 18 1 1 1 0.000000 1.0000 0
	+ 19 1 1 1 0.000000 1.0000 0
	+ 20 1 2 2 0.000000 1.0000 0
	+ 21 1 2 2 0.000000 1.0000 0
	+ 22 1 1 1 0.000000 1.0000 0
	+ 23 1 1 1 0.000000 1.0000 0
	+ 24 1 2 2 0.000000 1.0000 0
	+ 25 1 2 2 0.000000 1.0000 0
	+ 26 1 1 1 0.000000 1.0000 0
	+ 27 1 2 2 0.000000 1.0000 0
	+
	+ 26 !NBOND: bonds
	+ 1 2 2 3 3 4 4 5
	+ 5 6 6 7 7 8 8 9
	+ 9 10 10 11 11 12 12 13
	+ 13 14 14 15 15 16 16 17
	+ 17 18 18 19 19 20 20 21
	+ 21 22 22 23 23 24 24 25
	+ 25 26 26 27
	+
	+ 25 !NTHETA: angles
	+ 13 14 15 7 8 9 6 7 8
	+ 16 17 18 15 16 17 2 3 4
	+ 4 5 6 9 10 11 11 12 13
	+ 14 15 16 1 2 3 3 4 5
	+ 10 11 12 12 13 14 25 26 27
	+ 5 6 7 8 9 10 17 18 19
	+ 18 19 20 22 23 24 21 22 23
	+ 19 20 21 20 21 22 23 24 25
	+ 24 25 26
	+
	+ 43 !NPHI: dihedrals
	+ 1 2 3 4 1 2 3 4
	+ 2 3 4 5 2 3 4 5
	+ 3 4 5 6 3 4 5 6
	+ 4 5 6 7 4 5 6 7
	+ 5 6 7 8 6 7 8 9
	+ 7 8 9 10 8 9 10 11
	+ 8 9 10 11 9 10 11 12
	+ 9 10 11 12 10 11 12 13
	+ 10 11 12 13 11 12 13 14
	+ 11 12 13 14 12 13 14 15
	+ 12 13 14 15 13 14 15 16
	+ 14 15 16 17 15 16 17 18
	+ 15 16 17 18 16 17 18 19
	+ 16 17 18 19 17 18 19 20
	+ 17 18 19 20 18 19 20 21
	+ 18 19 20 21 19 20 21 22
	+ 19 20 21 22 20 21 22 23
	+ 20 21 22 23 21 22 23 24
	+ 21 22 23 24 22 23 24 25
	+ 22 23 24 25 23 24 25 26
	+ 23 24 25 26 24 25 26 27
	+ 24 25 26 27
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg
	new file mode 100644
	index 000000000..152fa88ff
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg
	new file mode 100644
	index 000000000..bb269f47f
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
	new file mode 100644
	index 000000000..0dc1f5dd0
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
	@@ -0,0 +1,255 @@
	+# This file defines a pair of coarse-grained protein models used in:
	+# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
	+# (http://www.pnas.org/content/101/36/13192)
	+
	+
	+1beadUnfrustrated {
	+
	+ # Note: the "unfrustrated" model is kind of funny looking. (My apologies.)
	+
	+ # There are 3 atom types (referred to above as B, L, and N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:B 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+ }
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118
	+ $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074
	+ $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456
	+ $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926
	+ $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356
	+ $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634
	+ $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503
	+ $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852
	+ $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528
	+ $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863
	+ $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636
	+ $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065
	+ $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921
	+ $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738
	+ $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232
	+ $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693
	+ $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841
	+ $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008
	+ $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678
	+ $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878
	+ $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001
	+ $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365
	+ $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748
	+ $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731
	+ $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442
	+ $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789
	+ $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241
	+ }
	+
	+ # bond-ID bond-Type atom-ID atom-ID
	+
	+ write("Data Bonds") {
	+ $bond:b1 @bond:backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:backbone $atom:a15 $atom:a16
	+ $bond:b16 @bond:backbone $atom:a16 $atom:a17
	+ $bond:b17 @bond:backbone $atom:a17 $atom:a18
	+ $bond:b18 @bond:backbone $atom:a18 $atom:a19
	+ $bond:b19 @bond:backbone $atom:a19 $atom:a20
	+ $bond:b20 @bond:backbone $atom:a20 $atom:a21
	+ $bond:b21 @bond:backbone $atom:a21 $atom:a22
	+ $bond:b22 @bond:backbone $atom:a22 $atom:a23
	+ $bond:b23 @bond:backbone $atom:a23 $atom:a24
	+ $bond:b24 @bond:backbone $atom:a24 $atom:a25
	+ $bond:b25 @bond:backbone $atom:a25 $atom:a26
	+ $bond:b26 @bond:backbone $atom:a26 $atom:a27
	+ }
	+
	+ # (3-body) Angles are specified below
	+
	+ # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
	+ # (These interactions are not determined by atom type.)
	+ #
	+ # Note that some quartets of atoms are listed because their
	+ # potentials contain multiple terms in the Fourier expansion.
	+ # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
	+ #
	+ # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID
	+
	+ write("Data Dihedrals") {
	+ $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4
	+ $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5
	+ $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6
	+ $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+ $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7
	+ $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8
	+ $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9
	+ $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10
	+ $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11
	+ $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12
	+ $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13
	+ $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14
	+ $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+ $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15
	+ $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16
	+ $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17
	+ $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18
	+ $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19
	+ $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20
	+ $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21
	+ $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22
	+ $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23
	+ $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24
	+ $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25
	+ $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26
	+ $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27
	+ }
	+
	+ # All consecutively bonded triplets of atoms same 3-body bond-angle
	+ # interaction parameters. Of coarse, we could specify them all explicitly
	+ # (as we did for the dihedrals above), but I wanted to show how to specify
	+ # angles by atom type instead. (You can do this for dihedrals & impropers
	+ # also.)
	+
	+ # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+ # (The "" is a wildcard character. I use "" to denote any atom-type or
	+ # bond-type which is defined within the current namespace: 1beadUnfrustrated)
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
	+ pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
	+ pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
	+ }
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond-Type bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 100.0 1.0
	+ }
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # angle-Type anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 13.3333333333 105.0
	+ }
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ #
	+ # The corresponding command is:
	+ #
	+ # dihedral_coeff dihedralType dihedralstylename K n d w
	+ # ("w" is the weight for 1-4 pair interactions, which we set to 0)
	+
	+ # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d
	+ # parameters. I'm hoping this will be fixed eventually.
	+
	+ write_once("In Settings") {
	+ # Correct version:
	+ #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0
	+ # Correct version:
	+ #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0
	+ dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0
	+ dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0
	+ dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0
	+ # Correct version:
	+ # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0
	+ # Replacing with
	+ dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0
	+ dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0
	+ dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0
	+ dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0
	+ }
	+
	+ write_once("In Settings") {
	+ # Optional: define the atoms in the "proteins" group
	+ group proteins type @atom:B
	+ group proteins type @atom:L
	+ group proteins type @atom:N
	+ }
	+
	+ # LAMMPS has many available force field styles (and atom styles).
	+ # Here, we pick the ones which work well for this molecular model:
	+
	+ write_once("In Init") {
	+ # --- Default options for the "1BeadUnfrustrated" protein model ---
	+ # --- (These can be overridden later.) ---
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid charmm
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+} # 1beadUnfrustrated
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
	new file mode 100644
	index 000000000..cbc8fe217
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
	@@ -0,0 +1,45 @@
	+import "1beadUnfrustrated.lt"
	+
	+
	+# Alternate starting conformation (same molecule):
	+
	+
	+1beadUnfolded inherits 1beadUnfrustrated {
	+
	+ # This molecule "inherits" all of its features from "1beadUnfrustrated"
	+ # Here we override the atomic positions with new coordinates:
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write("Data Atoms") {
	+ $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0
	+ $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8
	+ $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8
	+ $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0
	+ $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0
	+ $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8
	+ $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8
	+ $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0
	+ $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0
	+ $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8
	+ $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8
	+ $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0
	+ $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0
	+ $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8
	+ $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8
	+ $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2
	+ $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2
	+ $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6
	+ $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6
	+ $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2
	+ $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2
	+ $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6
	+ $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6
	+ $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2
	+ $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2
	+ $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6
	+ $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6
	+ }
	+
	+} # 1beadUnfolded
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..5ebe6efb8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
	@@ -0,0 +1,11 @@
	+import "1beadUnfrustrated_variants.lt"
	+
	+
	+protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein)
	+
	+
	+write_once("Data Boundary") {
	+ 0.0 27.0 xlo xhi
	+ 0.0 27.0 ylo yhi
	+ 0.0 27.0 zlo zhi
	+}
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
	new file mode 100644
	index 000000000..fce9843aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
	new file mode 100644
	index 000000000..a831a97b4
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
	@@ -0,0 +1,46 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.025
	+dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+fix fxlan all langevin 0.39 0.39 1.0 48279
	+fix fxnve all nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.39
	+# which is the folding temperature for the unfrustrated protein.
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
	+# as it was in the paper. (Hopefully folding times should be similar.)
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 50 #(time interval for printing out "thermo" data)
	+
	+#restart 100000000 restart_nvt
	+
	+run 8000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT
	new file mode 100644
	index 000000000..0078be171
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT
	@@ -0,0 +1,44 @@
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "CLASS2" package. (Use "make yes-CLASS2")
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+# 2) It also may require additional features and bug fixes for LAMMPS.
	+# be sure to download and copy the "additional_lammps_code" from
	+# http://moltemplate.org (upper-left corner menu)
	+# 3) Unpack it
	+# 4) copy the .cpp and .h files to the src folding of your lammps installation.
	+# 5) Compile LAMMPS.
	+
	+This is an example of a very simple coarse-grained protein.
	+
	+This example contains a 1-bead (C-alpha model) representation of the
	+"unfrustrated" 4-helix bundle model used in this paper:
	+G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
	+
	+In this model, there are three atom-types (bead-types), H, L, and N
	+representing one amino-acid each. The "H" beads represent the hydrophobic
	+amino acids, and are attracted to eachother with a strength of "1.0"
	+(in dimensionless units of "epsilon"). The "L" and "N" atoms are
	+hydrophilic and purely repulsive, and only differ in their secondary-structure
	+propensity (ie their dihedral parameters).
	+
	+The dihedral-interaction is bi-stable with two deep local minima (corresponding
	+to helix-like and sheet-like secondary structure). You can adjust the bias
	+in favor of one minima or another by modifying the angle-shift parameter in
	+the appropriate "dihedral_coeff" command in the other .lt file.
	+
	+A definition for the 4-sheet beta-barell protein model is also included.
	+If you want to simulate that molecule instead, then edit the "system.lt"
	+file (in the "moltemplate_files" subdirectory), and replace this line:
	+prot = new 4HelixBundle
	+ with
	+prot = new 4SheetBundle
	+
	+-------------
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_run.sh
	new file mode 100755
	index 000000000..45bd2d451
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_setup.sh
	new file mode 100755
	index 000000000..cb3196cf8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -overlay-dihdedrals system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg
	new file mode 100644
	index 000000000..b4d919f9e
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg
	new file mode 100644
	index 000000000..cd65146ff
	Binary files /dev/null and b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg differ
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..de47509ed
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,214 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 73 !NATOM
	+ 1 1 1 1 0.000000 1.0000 0
	+ 2 1 1 1 0.000000 1.0000 0
	+ 3 1 2 2 0.000000 1.0000 0
	+ 4 1 2 2 0.000000 1.0000 0
	+ 5 1 1 1 0.000000 1.0000 0
	+ 6 1 1 1 0.000000 1.0000 0
	+ 7 1 2 2 0.000000 1.0000 0
	+ 8 1 2 2 0.000000 1.0000 0
	+ 9 1 1 1 0.000000 1.0000 0
	+ 10 1 1 1 0.000000 1.0000 0
	+ 11 1 2 2 0.000000 1.0000 0
	+ 12 1 2 2 0.000000 1.0000 0
	+ 13 1 1 1 0.000000 1.0000 0
	+ 14 1 1 1 0.000000 1.0000 0
	+ 15 1 2 2 0.000000 1.0000 0
	+ 16 1 2 2 0.000000 1.0000 0
	+ 17 1 1 1 0.000000 1.0000 0
	+ 18 1 1 1 0.000000 1.0000 0
	+ 19 1 2 2 0.000000 1.0000 0
	+ 20 1 2 2 0.000000 1.0000 0
	+ 21 1 1 1 0.000000 1.0000 0
	+ 22 1 1 1 0.000000 1.0000 0
	+ 23 1 2 2 0.000000 1.0000 0
	+ 24 1 2 2 0.000000 1.0000 0
	+ 25 1 1 1 0.000000 1.0000 0
	+ 26 1 1 1 0.000000 1.0000 0
	+ 27 1 2 2 0.000000 1.0000 0
	+ 28 1 2 2 0.000000 1.0000 0
	+ 29 1 1 1 0.000000 1.0000 0
	+ 30 1 1 1 0.000000 1.0000 0
	+ 31 1 2 2 0.000000 1.0000 0
	+ 32 1 2 2 0.000000 1.0000 0
	+ 33 1 1 1 0.000000 1.0000 0
	+ 34 1 1 1 0.000000 1.0000 0
	+ 35 1 2 2 0.000000 1.0000 0
	+ 36 1 2 2 0.000000 1.0000 0
	+ 37 1 1 1 0.000000 1.0000 0
	+ 38 1 1 1 0.000000 1.0000 0
	+ 39 1 2 2 0.000000 1.0000 0
	+ 40 1 2 2 0.000000 1.0000 0
	+ 41 1 1 1 0.000000 1.0000 0
	+ 42 1 1 1 0.000000 1.0000 0
	+ 43 1 2 2 0.000000 1.0000 0
	+ 44 1 2 2 0.000000 1.0000 0
	+ 45 1 1 1 0.000000 1.0000 0
	+ 46 1 1 1 0.000000 1.0000 0
	+ 47 1 2 2 0.000000 1.0000 0
	+ 48 1 2 2 0.000000 1.0000 0
	+ 49 1 1 1 0.000000 1.0000 0
	+ 50 1 1 1 0.000000 1.0000 0
	+ 51 1 2 2 0.000000 1.0000 0
	+ 52 1 2 2 0.000000 1.0000 0
	+ 53 1 1 1 0.000000 1.0000 0
	+ 54 1 1 1 0.000000 1.0000 0
	+ 55 1 2 2 0.000000 1.0000 0
	+ 56 1 2 2 0.000000 1.0000 0
	+ 57 1 1 1 0.000000 1.0000 0
	+ 58 1 1 1 0.000000 1.0000 0
	+ 59 1 2 2 0.000000 1.0000 0
	+ 60 1 2 2 0.000000 1.0000 0
	+ 61 1 1 1 0.000000 1.0000 0
	+ 62 1 1 1 0.000000 1.0000 0
	+ 63 1 2 2 0.000000 1.0000 0
	+ 64 1 2 2 0.000000 1.0000 0
	+ 65 1 3 3 0.000000 1.0000 0
	+ 66 1 3 3 0.000000 1.0000 0
	+ 67 1 3 3 0.000000 1.0000 0
	+ 68 1 3 3 0.000000 1.0000 0
	+ 69 1 3 3 0.000000 1.0000 0
	+ 70 1 3 3 0.000000 1.0000 0
	+ 71 1 3 3 0.000000 1.0000 0
	+ 72 1 3 3 0.000000 1.0000 0
	+ 73 1 3 3 0.000000 1.0000 0
	+
	+ 72 !NBOND: bonds
	+ 1 2 2 3 3 4 4 5
	+ 5 6 6 7 7 8 8 9
	+ 9 10 10 11 11 12 12 13
	+ 13 14 14 15 15 16 16 65
	+ 17 18 17 70 18 19 19 20
	+ 20 21 21 22 22 23 23 24
	+ 24 25 25 26 26 27 27 28
	+ 28 29 29 30 30 31 31 32
	+ 32 67 33 34 33 68 34 35
	+ 35 36 36 37 37 38 38 39
	+ 39 40 40 41 41 42 42 43
	+ 43 44 44 45 45 46 46 47
	+ 47 48 48 71 49 50 50 51
	+ 51 52 52 53 53 54 54 55
	+ 55 56 56 57 57 58 58 59
	+ 59 60 60 61 61 62 62 63
	+ 63 64 64 73 65 66 66 67
	+ 68 69 69 70 71 72 72 73
	+
	+ 71 !NTHETA: angles
	+ 16 65 66 32 67 66 48 71 72
	+ 64 73 72 2 3 4 3 4 5
	+ 6 7 8 7 8 9 10 11 12
	+ 11 12 13 14 15 16 18 19 20
	+ 19 20 21 22 23 24 23 24 25
	+ 26 27 28 27 28 29 30 31 32
	+ 34 35 36 35 36 37 38 39 40
	+ 39 40 41 42 43 44 43 44 45
	+ 46 47 48 50 51 52 51 52 53
	+ 54 55 56 55 56 57 58 59 60
	+ 59 60 61 62 63 64 15 16 65
	+ 31 32 67 47 48 71 63 64 73
	+ 34 33 68 18 17 70 1 2 3
	+ 4 5 6 5 6 7 8 9 10
	+ 9 10 11 12 13 14 13 14 15
	+ 17 18 19 20 21 22 21 22 23
	+ 24 25 26 25 26 27 28 29 30
	+ 29 30 31 33 34 35 36 37 38
	+ 37 38 39 40 41 42 41 42 43
	+ 44 45 46 45 46 47 49 50 51
	+ 52 53 54 53 54 55 56 57 58
	+ 57 58 59 60 61 62 61 62 63
	+ 17 70 69 33 68 69 65 66 67
	+ 68 69 70 71 72 73
	+
	+ 122 !NPHI: dihedrals
	+ 4 5 6 7 8 9 10 11
	+ 12 13 14 15 20 21 22 23
	+ 24 25 26 27 28 29 30 31
	+ 36 37 38 39 40 41 42 43
	+ 44 45 46 47 52 53 54 55
	+ 56 57 58 59 60 61 62 63
	+ 2 3 4 5 6 7 8 9
	+ 10 11 12 13 18 19 20 21
	+ 22 23 24 25 26 27 28 29
	+ 34 35 36 37 38 39 40 41
	+ 42 43 44 45 50 51 52 53
	+ 54 55 56 57 58 59 60 61
	+ 3 4 5 6 1 2 3 4
	+ 7 8 9 10 5 6 7 8
	+ 11 12 13 14 9 10 11 12
	+ 13 14 15 16 19 20 21 22
	+ 17 18 19 20 23 24 25 26
	+ 21 22 23 24 27 28 29 30
	+ 25 26 27 28 29 30 31 32
	+ 35 36 37 38 33 34 35 36
	+ 39 40 41 42 37 38 39 40
	+ 43 44 45 46 41 42 43 44
	+ 45 46 47 48 51 52 53 54
	+ 49 50 51 52 55 56 57 58
	+ 53 54 55 56 59 60 61 62
	+ 57 58 59 60 61 62 63 64
	+ 4 5 6 7 8 9 10 11
	+ 12 13 14 15 20 21 22 23
	+ 24 25 26 27 28 29 30 31
	+ 36 37 38 39 40 41 42 43
	+ 44 45 46 47 52 53 54 55
	+ 56 57 58 59 60 61 62 63
	+ 2 3 4 5 6 7 8 9
	+ 10 11 12 13 18 19 20 21
	+ 22 23 24 25 26 27 28 29
	+ 34 35 36 37 38 39 40 41
	+ 42 43 44 45 50 51 52 53
	+ 54 55 56 57 58 59 60 61
	+ 3 4 5 6 1 2 3 4
	+ 7 8 9 10 5 6 7 8
	+ 11 12 13 14 9 10 11 12
	+ 13 14 15 16 19 20 21 22
	+ 17 18 19 20 23 24 25 26
	+ 21 22 23 24 27 28 29 30
	+ 25 26 27 28 29 30 31 32
	+ 35 36 37 38 33 34 35 36
	+ 39 40 41 42 37 38 39 40
	+ 43 44 45 46 41 42 43 44
	+ 45 46 47 48 51 52 53 54
	+ 49 50 51 52 55 56 57 58
	+ 53 54 55 56 59 60 61 62
	+ 57 58 59 60 61 62 63 64
	+ 68 69 70 17 33 68 69 70
	+ 65 66 67 32 16 65 66 67
	+ 71 72 73 64 48 71 72 73
	+ 34 33 68 69 18 17 70 69
	+ 68 33 34 35 70 17 18 19
	+ 15 16 65 66 31 32 67 66
	+ 47 48 71 72 63 64 73 72
	+ 14 15 16 65 30 31 32 67
	+ 46 47 48 71 62 63 64 73
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
	new file mode 100644
	index 000000000..3ee6ee4e8
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
	@@ -0,0 +1,276 @@
	+# This file defines a family of coarse-grained protein models used in:
	+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
	+#
	+# Strategy:
	+#
	+#1) First I'll define some building blocks (A16, B16, T3)
	+# which are helices, sheets and turns of a predetermined length)
	+#
	+#2) Then I'll copy and paste them together to build
	+# a 4-helix bundle or a 4-strand beta-barrel.
	+# This approach is optional. If your protein has helices which are not
	+# identical, you should probably just include all 4 helices in a single
	+# "Data Atoms" section and don't try to subdivide the protein into pieces.)
	+
	+
	+1beadProtSci2010 { # <-- enclose definitions in a namespace for portability
	+
	+ write_once("In Init") {
	+ units lj
	+ atom_style full
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid class2
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+
	+ # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
	+
	+ A16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0
	+ $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6
	+ $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2
	+ $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4
	+ $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0
	+ $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6
	+ $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8
	+ $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4
	+ $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0
	+ $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2
	+ $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8
	+ $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4
	+ $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # A16
	+
	+
	+ # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
	+
	+ B16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0
	+ $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8
	+ $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6
	+ $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2
	+ $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0
	+ $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8
	+ $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4
	+ $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2
	+ $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0
	+ $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6
	+ $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4
	+ $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2
	+ $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # B16
	+
	+ T3 { # T3 is a "turn" region consisting of 3 beads
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0
	+ $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24
	+ $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ }
	+
	+ } # T3
	+
	+ # ----- Now build larger molecules using A16, B16 and T3 -------
	+
	+ 4SheetBarrel {
	+
	+ sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6)
	+ sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6)
	+ sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6)
	+ sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9)
	+ turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+ 4HelixBundle {
	+
	+ helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5)
	+ helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5)
	+ helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5)
	+ helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8)
	+ turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+
	+ # There are 3 atom types (referred to above as ../H, ../L, and ../N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:H 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+
	+ }
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0
	+ }
	+ # Interactions between different atoms use "repulsive wins" mixing rules
	+
	+
	+ # bond_coeff bondType bondstylename k r0
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 66.6 1.0
	+ }
	+
	+
	+ # angle_coeff angleType anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 66.6 105.0
	+ }
	+
	+ # angleType atomtypes1 2 3 bondtypes1 2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:*
	+ }
	+
	+
	+
	+
	+
	+ # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60)
	+ # (scratchwork: 1.2cos(x+60) = -1.2cos(x+60-180) = -1.2*cos(x-120))
	+ # and 1.2cos(3x) = -1.2cos(3x-180)
	+ # and 0.2cos(x) = -0.2cos(x - 180)
	+ # This way, the energies match exactly with the implementation using charmm dihedrals.)
	+ #
	+ # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3
	+
	+ write_once("In Settings") {
	+ dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0
	+ dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0
	+
	+ # All of the cross-terms (for the class2 force-field) are zero (see docs):
	+ dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0
	+ dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 aat 0 0 0
	+ dihedral_coeff @dihedral:turn class2 bb13 0 0 0
	+ }
	+
	+
	+ # dihedralType atomtypes1 2 3 4 bondtypes1 2 3
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * *
	+ @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * *
	+
	+ @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * *
	+ }
	+
	+} # 1beadProtSci2010 (namespace)
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
	new file mode 100755
	index 000000000..b534e7bf5
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
	@@ -0,0 +1,7 @@
	+# run moltemplate this way
	+
	+moltemplate.sh -overlay-dihdedrals system.lt
	+
	+# This will generate various files with names ending in .in and *.data
	+# which are needed by LAMMPS.
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..fcc6188f7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
	@@ -0,0 +1,25 @@
	+import "1beadProtSci2010.lt"
	+
	+using namespace 1beadProtSci2010
	+
	+prot = new 4HelixBundle
	+
	+write_once("Data Boundary") {
	+ 0 100 xlo xhi
	+ 0 100 ylo yhi
	+ 0 100 zlo zhi
	+}
	+
	+
	+
	+
	+# ------------ Note: -------------
	+#
	+# If you want to try the version using "CHARMM" dihedrals, import this instead:
	+#
	+# import "versions_with_comments/1beadProtSci2010_charmm.lt"
	+#
	+# (The two versions should behave identically. However by overlaying
	+# dihedral interactions on top of eachother, charmm allows you to construct
	+# a Fourier series with an arbitrary number of terms. Class2 stops at 3.
	+# This is useful if one day you want to use a more complex dihedral potential.)
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010.lt
	new file mode 100644
	index 000000000..a0e305f84
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010.lt
	@@ -0,0 +1,385 @@
	+# This file defines a family of coarse-grained protein models used in:
	+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
	+#
	+#
	+# For portability, all definitions in this file are enclosed within
	+# the "1beadProtSci2010" namespace. To access them, put
	+# "using namespace 1beadProtSci2010" in your LT file.
	+
	+# Strategy:
	+#
	+#1) First I'll define some building blocks
	+# (short helices, sheets and turns of a predetermined length)
	+#
	+#2) Then I'll cut and paste them together to build
	+# a 4-helix bundle or a 4-strand beta-barrel.
	+#
	+# Doing it this way is optional. It's simpler (but longer) to simply write
	+# out the entire sequence of all 73 atoms in a single "Data Atoms" section.
	+# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the
	+# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
	+# manually (instead of inferring them from the atom type). If your protein
	+# has helices which are not identical, this would probably be easier.
	+# Use whichever style you prefer.
	+#
	+#
	+# Note that atom types, bond types, angle types, and dihedral types
	+# are shared between all molecules defined in the "1beadProtSci2010" family.
	+# (That's why there is a "../" in their path-names. Otherwise atom, bond,
	+# angle types, etc... are not shared between different molecules.)
	+#
	+# Confusing detail:
	+# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
	+# These are represented by the "$mol" variable written next to each atom.
	+# Our protein has multiple subunits (in this case: helices, sheets, turns).
	+# Because we want the subunits to share the same molecule-ID counter we use
	+# "$mol:..." instead of "$mol" which tells moltemplate to search for the
	+# parent molecule's ID. This is optional. If it bothers you, just use "$mol"
	+
	+
	+
	+1beadProtSci2010 {
	+
	+ write_once("In Init") {
	+ # -- Default styles for "1beadProtSci2010" --
	+ units lj
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid class2
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1
	+
	+ # If charges are needed, (assuming biopolymers), try one of:
	+ #dielectric 80.0
	+ #pair_style hybrid lj/cut/coul/debye 0.1 4.0
	+ # or (for short distances, below a couple nm)
	+ #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
	+
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+
	+ # ---- Building blocks: A16, B16, Turn3 ----
	+
	+ # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
	+
	+ A16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0
	+ $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6
	+ $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2
	+ $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4
	+ $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0
	+ $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6
	+ $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8
	+ $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4
	+ $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0
	+ $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2
	+ $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8
	+ $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4
	+ $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # A16
	+
	+
	+ # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
	+
	+ B16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0
	+ $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8
	+ $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6
	+ $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2
	+ $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0
	+ $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8
	+ $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4
	+ $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2
	+ $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0
	+ $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6
	+ $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4
	+ $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2
	+ $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # B16
	+
	+ T3 { # T3 is a "turn" region consisting of 3 beads
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0
	+ $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24
	+ $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ }
	+
	+ } # T3
	+
	+ # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc)
	+ # can be shared. The ".." in "@atom:../CA" tells moltemplate that
	+ # atom type CA is defined in the parent's environment. (We are
	+ # sharing the CA atom type between both the H and P residues.
	+ # The same is true of the ".." in "@bond:../sidechain".
	+ #
	+ #
	+ # Note: The "..." in "$mol:..." tells moltemplate that this molecule may
	+ # be a part of a larger molecule, and (if so) to use the larger
	+ # molecule's id number as it's own.
	+
	+
	+
	+ # ----- Now build larger molecules using A16, B16 and T3 -------
	+
	+ 4HelixBundle {
	+
	+ helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
	+ helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0)
	+ helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
	+ helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
	+ # Note: 1.12691645 ~= 0.52^(1/6) + 0.4sqrt(2)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
	+ turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
	+
	+ # Note: In the paper, this is described as the "UA2" conformation
	+ # (I played around with the angles until it looked "okay". This is not
	+ # the minimum energy conformation. Further minimization is necessary.)
	+
	+ # Now bond the pieces together.
	+ # (Note: angle & dihedral interactions will be generated automatically.)
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # <-- create a variable for the parent's Molecule-ID
	+ }
	+
	+ 4SheetBundle {
	+
	+ sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0)
	+ sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
	+ sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
	+ sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
	+ # Note: 0.793700526 ~= 0.52^(1/6) sqrt(1/2)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
	+ turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+ # There are 3 atom types (referred to above as ../H, ../L, and ../N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:H 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+
	+ }
	+
	+
	+
	+ # --------------------------------------------------------------------
	+ # -- In this example, all force field parameters are stored in the --
	+ # -- file named "In Settings". They can also go in sections like --
	+ # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
	+ # --------------------------------------------------------------------
	+
	+
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0
	+ }
	+ # (Interactions between different atom types use "arithmetic"
	+ # and "maxmax" ("repulsion-wins") mixing rules.)
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond_coeff bondType bondstylename k r0
	+ #
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 66.6 1.0
	+ }
	+
	+
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # The corresponding command is:
	+ #
	+ # angle_coeff angleType anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 66.6 105.0
	+ }
	+
	+ # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
	+ # together. We do this by to asking moltemplate to generate this
	+ # 3-body interaction whenever 3 consecutively bonded atoms satisfy
	+ # the following type requirement:
	+ #
	+ # angleType atomtypes1 2 3 bondtypes1 2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone * * * * *
	+ }
	+
	+
	+
	+
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ #
	+ # The corresponding command is:
	+ #
	+
	+ # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60)
	+ # (scratchwork: 1.2cos(x+60) = -1.2cos(x+60-180) = -1.2*cos(x-120))
	+ # and 1.2cos(3x) = -1.2cos(3x-180)
	+ # and 0.2cos(x) = -0.2cos(x - 180)
	+ # This way, the energies match exactly with the implementation using charmm dihedrals.)
	+ #
	+ # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3
	+
	+ write_once("In Settings") {
	+ dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0
	+ dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0
	+
	+ # All of the cross-terms (for the class2 force-field) are zero (see docs):
	+ dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0
	+ dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0
	+ dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0
	+ dihedral_coeff @dihedral:turn class2 aat 0 0 0
	+ dihedral_coeff @dihedral:turn class2 bb13 0 0 0
	+ }
	+
	+ # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
	+ # the following type requirements:
	+
	+ write_once("Data Dihedrals By Type") {
	+ # dihedralType atomtypes1 2 3 4 bondtypes1 2 3
	+
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * *
	+ @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * *
	+
	+ @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * *
	+
	+ #### Comment out the next 6 lines: (They are redundant with the lines above)
	+ ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * *
	+ ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * *
	+ ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * *
	+ ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * *
	+ ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * *
	+ ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * *
	+ ###################################################################
	+ }
	+
	+
	+} # 1beadProtSci2010 (namespace)
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.lt
	new file mode 100644
	index 000000000..dad5ff548
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.lt
	@@ -0,0 +1,411 @@
	+# This file defines a family of coarse-grained protein models used in:
	+# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
	+#
	+#
	+# For portability, all definitions in this file are enclosed within
	+# the "1beadProtSci2010" namespace. To access them, put
	+# "using namespace 1beadProtSci2010" in your LT file.
	+
	+# Strategy:
	+#
	+#1) First I'll define some building blocks
	+# (short helices, sheets and turns of a predetermined length)
	+#
	+#2) Then I'll cut and paste them together to build
	+# a 4-helix bundle or a 4-strand beta-barrel.
	+#
	+# Doing it this way is optional. It's simpler (but longer) to simply write
	+# out the entire sequence of all 73 atoms in a single "Data Atoms" section.
	+# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the
	+# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
	+# manually (instead of inferring them from the atom type). If your protein
	+# has helices which are not identical, this would probably be easier.
	+# Use whichever style you prefer.
	+#
	+#
	+# Note that atom types, bond types, angle types, and dihedral types
	+# are shared between all molecules defined in the "1beadProtSci2010" family.
	+# (That's why there is a "../" in their path-names. Otherwise atom, bond,
	+# angle types, etc... are not shared between different molecules.)
	+#
	+# Confusing detail:
	+# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
	+# These are represented by the "$mol" variable written next to each atom.
	+# Our protein has multiple subunits (in this case: helices, sheets, turns).
	+# Because we want the subunits to share the same molecule-ID counter we use
	+# "$mol:..." instead of "$mol" which tells moltemplate to search for the
	+# parent molecule's ID. This is optional. If it bothers you, just use "$mol"
	+
	+
	+
	+1beadProtSci2010 {
	+
	+ write_once("In Init") {
	+ # -- Default styles for "1beadProtSci2010" --
	+ units lj
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ dihedral_style hybrid charmm
	+ pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
	+
	+ # If charges are needed, (assuming biopolymers), try one of:
	+ #dielectric 80.0
	+ #pair_style hybrid lj/cut/coul/debye 0.1 4.0
	+ # or (for short distances, below a couple nm)
	+ #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
	+
	+ pair_modify mix arithmetic
	+ special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)
	+ }
	+
	+
	+ # ---- Building blocks: A16, B16, Turn3 ----
	+
	+ # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
	+
	+ A16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0
	+ $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6
	+ $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2
	+ $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4
	+ $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0
	+ $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6
	+ $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8
	+ $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4
	+ $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0
	+ $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2
	+ $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8
	+ $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4
	+ $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # A16
	+
	+
	+ # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
	+
	+ B16 {
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0
	+ $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8
	+ $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6
	+ $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4
	+ $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2
	+ $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0
	+ $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8
	+ $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6
	+ $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4
	+ $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2
	+ $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0
	+ $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8
	+ $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6
	+ $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4
	+ $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2
	+ $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ $bond:b3 @bond:../backbone $atom:a3 $atom:a4
	+ $bond:b4 @bond:../backbone $atom:a4 $atom:a5
	+ $bond:b5 @bond:../backbone $atom:a5 $atom:a6
	+ $bond:b6 @bond:../backbone $atom:a6 $atom:a7
	+ $bond:b7 @bond:../backbone $atom:a7 $atom:a8
	+ $bond:b8 @bond:../backbone $atom:a8 $atom:a9
	+ $bond:b9 @bond:../backbone $atom:a9 $atom:a10
	+ $bond:b10 @bond:../backbone $atom:a10 $atom:a11
	+ $bond:b11 @bond:../backbone $atom:a11 $atom:a12
	+ $bond:b12 @bond:../backbone $atom:a12 $atom:a13
	+ $bond:b13 @bond:../backbone $atom:a13 $atom:a14
	+ $bond:b14 @bond:../backbone $atom:a14 $atom:a15
	+ $bond:b15 @bond:../backbone $atom:a15 $atom:a16
	+ }
	+
	+ } # B16
	+
	+ T3 { # T3 is a "turn" region consisting of 3 beads
	+
	+ # AtomID MoleculeID AtomType Charge X Y Z
	+
	+ write('Data Atoms') {
	+ $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0
	+ $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24
	+ $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0
	+ }
	+
	+ write('Data Bonds') {
	+ $bond:b1 @bond:../backbone $atom:a1 $atom:a2
	+ $bond:b2 @bond:../backbone $atom:a2 $atom:a3
	+ }
	+
	+ } # T3
	+
	+ # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc)
	+ # can be shared. The ".." in "@atom:../CA" tells moltemplate that
	+ # atom type CA is defined in the parent's environment. (We are
	+ # sharing the CA atom type between both the H and P residues.
	+ # The same is true of the ".." in "@bond:../sidechain".
	+ #
	+ #
	+ # Note: The "..." in "$mol:..." tells moltemplate that this molecule may
	+ # be a part of a larger molecule, and (if so) to use the larger
	+ # molecule's id number as it's own.
	+
	+
	+
	+ # ----- Now build larger molecules using A16, B16 and T3 -------
	+
	+ 4HelixBundle {
	+
	+ helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
	+ helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0)
	+ helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
	+ helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
	+ # Note: 1.12691645 ~= 0.52^(1/6) + 0.4sqrt(2)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
	+ turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
	+
	+ # Note: In the paper, this is described as the "UA2" conformation
	+ # (I played around with the angles until it looked "okay". This is not
	+ # the minimum energy conformation. Further minimization is necessary.)
	+
	+ # Now bond the pieces together.
	+ # (Note: angle & dihedral interactions will be generated automatically.)
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16
	+ }
	+ create_var { $mol } # <-- create a variable for the parent's Molecule-ID
	+ }
	+
	+ 4SheetBundle {
	+
	+ sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0)
	+ sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
	+ sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
	+ sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
	+ # Note: 0.793700526 ~= 0.52^(1/6) sqrt(1/2)
	+
	+ turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
	+ turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
	+ turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
	+
	+ write('Data Bonds') {
	+ $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16
	+ $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16
	+ $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1
	+ $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1
	+ $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16
	+ $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16
	+ }
	+ create_var { $mol } # molecule ID number shared by all atoms in this protein
	+ }
	+
	+
	+ # There are 3 atom types (referred to above as ../H, ../L, and ../N)
	+ # Define their masses:
	+
	+ write_once("Data Masses") {
	+ @atom:H 1.0
	+ @atom:L 1.0
	+ @atom:N 1.0
	+
	+ }
	+
	+
	+
	+ # --------------------------------------------------------------------
	+ # -- In this example, all force field parameters are stored in the --
	+ # -- file named "In Settings". They can also go in sections like --
	+ # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
	+ # --------------------------------------------------------------------
	+
	+
	+
	+
	+ # 2-body (non-bonded) interactions:
	+ #
	+ # Uij(r) = 4eps_ij (K(sig_ij/r)^12 + L(sig_ij/r)^6)
	+ #
	+ # i j pairstylename eps sig K L
	+ #
	+ write_once("In Settings") {
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1
	+ pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0
	+ pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0
	+ }
	+ # (Interactions between different atom types use "arithmetic"
	+ # and "maxmax" ("repulsion-wins") mixing rules.)
	+
	+
	+ # 2-body (bonded) interactions:
	+ #
	+ # Ubond(r) = (k/2)*(r-0)^2
	+ #
	+ # The corresponding command is:
	+ #
	+ # bond_coeff bondType bondstylename k r0
	+ #
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:backbone harmonic 66.6 1.0
	+ }
	+
	+
	+
	+ # 3-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Uangle(theta) = (k/2)*(theta-theta0)^2
	+ # (k in kcal/mol/rad^2, theta0 in degrees)
	+ #
	+ # The corresponding command is:
	+ #
	+ # angle_coeff angleType anglestylename k theta0
	+
	+ write_once("In Settings") {
	+ angle_coeff @angle:backbone harmonic 66.6 105.0
	+ }
	+
	+ # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
	+ # together. We do this by to asking moltemplate to generate this
	+ # 3-body interaction whenever 3 consecutively bonded atoms satisfy
	+ # the following type requirement:
	+ #
	+ # angleType atomtypes1 2 3 bondtypes1 2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone * * * * *
	+ }
	+
	+
	+
	+
	+
	+ # 4-body interactions in this example are listed by atomType and bondType
	+ # The atomIDs involved are determined automatically. The forumula used is:
	+ #
	+ # Udihedral(phi) = K * (1 + cos(n*phi - d))
	+ #
	+ # The d parameter is in degrees, K is in kcal/mol/rad^2.
	+ #
	+ # The corresponding command is:
	+ #
	+ # dihedral_coeff dihedralType dihedralstylename K n d w
	+ # ("w" is the weight for 1-4 pair interactions, which we set to 0)
	+
	+ write_once("In Settings") {
	+ dihedral_coeff @dihedral:turn charmm 0.2 3 0 0
	+ dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0
	+
	+ dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0
	+ dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0
	+ dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0
	+ dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0
	+ dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0
	+ }
	+
	+ #write_once("In Settings") {
	+ # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0
	+ # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0
	+ # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0
	+ # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0
	+ # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0
	+ # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0
	+ # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0
	+ #}
	+
	+ # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
	+ # the following type requirements:
	+
	+ write_once("Data Dihedrals By Type") {
	+ # The dihedral interaction between backbone atoms in the helix or sheet-like
	+ # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi)
	+ # where delta is a constant used to control the bias between helices/sheets.
	+ # As of 2012-8-08, only dihedral_style table or charmm can use this formula.
	+ # (dihedral_style class2 is bugged).
	+ # However dihedral_style charmm can only handle one cosine term at a time.
	+ # So we use two commands to create two dihedral interactions for the same
	+ # set of atoms ("cos3" and "delta60_0"). (To allow the
	+ # superposition of multiple dihedral interactions on the same atoms,
	+ # be sure to run moltemplate with the "-overlay-dihdedrals" argument.)
	+ #
	+ # dihedralType atomtypes1 2 3 4 bondtypes1 2 3
	+
	+ @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * *
	+
	+ @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * *
	+ @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * *
	+
	+ @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * *
	+ @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * *
	+
	+ @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * *
	+ @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * *
	+
	+ # Comment out the next 4 lines: (They are redundant with the lines above)
	+ #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * *
	+ #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * *
	+ #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * *
	+ #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * *
	+ # (Redundant: The LLHH pattern is identical to HHLL after order reversal)
	+ # (Redundant: The LHLH pattern is identical to HLHL after order reversal)
	+
	+ # Right now the dihedral-angle settings are "unfrustrated", meaning that the
	+ # peptide backbone is equally happy to adopt helical or sheet-like secondary
	+ # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)).
	+ # You can change that by changing "delta60_0" to one of the other choices.
	+
	+ # Any dihedral interactions containing "N" atoms use the @dihedral:turn
	+ # interaction (which is much weaker).
	+ @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * *
	+ @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * *
	+ # Comment out the next 4 lines: (They are redundant with the lines above)
	+ # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * *
	+ # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * *
	+ # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * *
	+ # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * *
	+ }
	+
	+} # 1beadProtSci2010 (namespace)
	+
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.min
	new file mode 100644
	index 000000000..fce9843aa
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.nvt
	new file mode 100644
	index 000000000..925aa2b69
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.nvt
	@@ -0,0 +1,44 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# I you want to be careful, you can minimize the system first. (Try using
	+# "run.in.min" and uncomment the read_restart command in this file below.)
	+# read_restart system_after_min.rst
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 0.008
	+dump 1 all custom 250 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
	+
	+fix fxlan all langevin 0.4 0.4 1.0 48279
	+fix fxnve all nve
	+
	+# Notes:
	+# The temperature is in reduced units and is set to 0.4.
	+# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
	+# (See http://lammps.sandia.gov/doc/fix_langevin.html)
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo_modify norm no #(report total energy not energy / num_atoms)
	+thermo 250 #(time interval for printing out "thermo" data)
	+
	+restart 10000000 restart_nvt
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT
	new file mode 100644
	index 000000000..33eeddda6
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT
	@@ -0,0 +1,28 @@
	+# -------- REQUIREMENTS: ---------
	+# 1) This example requires the "MANYBODY" package.
	+# As of 2012-9, it is included by default, but this may change in the future.
	+# If lammps complains of a missing pair style enter "make yes-MANYBODY"
	+# into the shell before compiling lammps. For details see:
	+# http://lammps.sandia.gov/doc/Section_start.html#start_3
	+This is a relatively complex example containing two different types of
	+molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
	+
	+The cyclododecane molecule uses the
	+TraPPE force field for hydrocarbon chains.
	+The parameters for the TraPPE force field are
	+in a file named "trappe1998.lt" which should be
	+located in the MOLTEMPLATE_PATH.
	+(See moltemplate installation instructions.)
	+
	+The water solvent is implemented using the 3-body single-particle
	+coarse-grained "mW" water model:
	+Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
	+
	+More detailed instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step 2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh
	new file mode 100755
	index 000000000..9617e16d4
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh
	@@ -0,0 +1,25 @@
	+# This is just an example.
	+#
	+# Note: The 3 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS
	+# input scripts which link to the input scripts and data files you
	+# created earlier with moltemplate.sh:
	+# system.in.init, system.in.settings, system.data, system.in.sw
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.npt # equilibrate the pressure
	+#"$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL)
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.npt # equilibrate the pressure
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL)
	+
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh
	new file mode 100755
	index 000000000..cb4d90898
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh
	@@ -0,0 +1,25 @@
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
	+
	+ # Here we just want to make sure that the "mW" atom type is assigned to
	+ # number "1". It should be by default, so usually you can leave out
	+ # -a "@atom:/WatMW/mW 1".
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.txt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg
	new file mode 100644
	index 000000000..5123dc7f6
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=400ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=400ps_LR.jpg
	new file mode 100644
	index 000000000..4003ac5f0
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=400ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=50ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=50ps_LR.jpg
	new file mode 100644
	index 000000000..f1dd1467c
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=50ps_LR.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane.jpg
	new file mode 100644
	index 000000000..6591b236a
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane_unrelaxed.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane_unrelaxed.jpg
	new file mode 100644
	index 000000000..9b4ca06fb
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclopentane_unrelaxed.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..97a19f0ff
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,3669 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 2496 !NATOM
	+ 1 1 1 1 0.000000 18.0200 0
	+ 2 2 1 1 0.000000 18.0200 0
	+ 3 3 1 1 0.000000 18.0200 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/watMW.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/watMW.jpg
	new file mode 100644
	index 000000000..0ac8c2c01
	Binary files /dev/null and b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/watMW.jpg differ
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh
	new file mode 100755
	index 000000000..97b9f577d
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/README.sh
	@@ -0,0 +1,11 @@
	+# Use this command to generate the LAMMPS input files:
	+
	+moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
	+
	+# The -a argument insures that the "mW" atom type is assigned to "1".
	+# (This is necessary for the pair_coeff command to work.
	+# See system.lt for details.)
	+
	+# Note: To get rid of the annoying "atom_style unspecified warnings,
	+# use the "-atomstyle" command line argument, as in:
	+# moltemplate.sh -atomstyle full -a "@atom:/WatMW/mW 1" system.lt
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt
	new file mode 100644
	index 000000000..ceaa1c69d
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/cyclododecane.lt
	@@ -0,0 +1,55 @@
	+import "trappe1998.lt"
	+
	+# The "trappe1998.lt" file is usually located in $MOLTEMPLATE_PATH (and is
	+# distributed with moltemplate. See the "Installation" section in the manual.)
	+# It contains definitions of the atoms "CH2", "CH3", and "CH4", as well
	+# as "saturated" bonds, and the parameters for (bonded/nonbonded)
	+# interactions between these atoms (all enclosed within the "TraPPE" namespace).
	+
	+
	+Cyclododecane {
	+
	+ write('Data Atoms') {
	+ $atom:C1 $mol:. @atom:TraPPE/CH2 0.0 0.00000 2.94118 0.0
	+ $atom:C2 $mol:. @atom:TraPPE/CH2 0.0 0.00000 2.54714 1.47059
	+ $atom:C3 $mol:. @atom:TraPPE/CH2 0.0 0.00000 1.47059 2.54714
	+ $atom:C4 $mol:. @atom:TraPPE/CH2 0.0 0.00000 0.0 2.94118
	+ $atom:C5 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -1.47059 2.54714
	+ $atom:C6 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -2.54714 1.47059
	+ $atom:C7 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -2.94118 0.0
	+ $atom:C8 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -2.54714 -1.47059
	+ $atom:C9 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -1.47059 -2.54714
	+ $atom:C10 $mol:. @atom:TraPPE/CH2 0.0 0.00000 -0.0 -2.94118
	+ $atom:C11 $mol:. @atom:TraPPE/CH2 0.0 0.00000 1.47059 -2.54714
	+ $atom:C12 $mol:. @atom:TraPPE/CH2 0.0 0.00000 2.54714 -1.47059
	+ }
	+
	+ # The "." in "$mol:." refers to the current object's molecule ID,
	+ # and "@atom:TraPPE/CH2" refers to the "CH2" atom-type defined in TraPPE
	+
	+ write('Data Bonds') {
	+ $bond:bond1 @bond:TraPPE/saturated $atom:C1 $atom:C2
	+ $bond:bond2 @bond:TraPPE/saturated $atom:C2 $atom:C3
	+ $bond:bond3 @bond:TraPPE/saturated $atom:C3 $atom:C4
	+ $bond:bond4 @bond:TraPPE/saturated $atom:C4 $atom:C5
	+ $bond:bond5 @bond:TraPPE/saturated $atom:C5 $atom:C6
	+ $bond:bond6 @bond:TraPPE/saturated $atom:C6 $atom:C7
	+ $bond:bond7 @bond:TraPPE/saturated $atom:C7 $atom:C8
	+ $bond:bond8 @bond:TraPPE/saturated $atom:C8 $atom:C9
	+ $bond:bond9 @bond:TraPPE/saturated $atom:C9 $atom:C10
	+ $bond:bond10 @bond:TraPPE/saturated $atom:C10 $atom:C11
	+ $bond:bond11 @bond:TraPPE/saturated $atom:C11 $atom:C12
	+ $bond:bond12 @bond:TraPPE/saturated $atom:C12 $atom:C1
	+ }
	+
	+} # Cyclododecane
	+
	+
	+# coordinates in the "Data Atoms" section generated by this python code:
	+# from math import *
	+# bond_length=1.54
	+# N=12
	+# R=(Nbond_length)/(2pi)
	+# for i in range(0,N):
	+# print('$atom:C'+str(i+1)+' $mol:... @atom:TraPPE/CH2 0.0 0.00000 '+
	+# str(round(Rcos(i2pi/N),5))+' '+str(round(Rsin(i2pi/N),5)))
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..4a7063491
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/system.lt
	@@ -0,0 +1,62 @@
	+# This is a relatively complex example containing two different types of
	+# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
	+
	+import "watmw.lt"
	+import "cyclododecane.lt"
	+
	+write_once("Data Boundary") {
	+ 0.000000 48.000 xlo xhi
	+ 0.000000 48.000 ylo yhi
	+ 0.000000 48.000 zlo zhi
	+}
	+
	+wat = new WatMW [12].move(0, 0, 4.0)
	+ [12].move(0, 4.0, 0)
	+ [12].move(4.0, 0, 0)
	+
	+cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
	+ [4].move(0, 12.0, 0)
	+ [4].move(12.0, 0, 0)
	+
	+# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
	+cyclododecane[][][*].move(6.0,6.0,6.0)
	+
	+write_once("In Init") {
	+ # -- Tell LAMMPS we want to use two different pair styles
	+ # -- (This overrides earlier settings.)
	+ pair_style hybrid sw lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
	+}
	+
	+
	+write_once("In Settings") {
	+ # -- Now indicate which atom type(s) are simulated using the "sw" pair style
	+ # -- In this case only one of the atom types is used (the mW water "atom").
	+
	+ pair_coeff * * sw system.in.sw mW NULL NULL NULL
	+
	+ # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
	+ # -- the atoms are identified by order in the list, not by name. (The "mW"
	+ # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
	+ # -- This command says that the first atom type corresponds to the "mW"
	+ # -- atom in system.in.sw, and to ignore the remaining three atom types
	+ # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
	+ # -- We don't want to use the "sw" force field for interactions involving
	+ # -- these atom types, so we put "NULL" there.)
	+ # -- Note: For this to work, you should probably run moltemplate this way:
	+ # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
	+ # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom)
	+}
	+
	+
	+
	+# -- Somewhere we must eventually define interactions
	+# -- between atoms from different molecule types
	+
	+write_once("In Settings") {
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
	+}
	+
	+
	+
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt
	new file mode 100644
	index 000000000..34bdfead7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/version_more_comments/system.lt
	@@ -0,0 +1,80 @@
	+# This is a relatively complex example containing two different types of
	+# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
	+
	+import "watmw.lt"
	+import "cyclododecane.lt"
	+
	+write_once("Data Boundary") {
	+ 0.000000 48.000 xlo xhi
	+ 0.000000 48.000 ylo yhi
	+ 0.000000 48.000 zlo zhi
	+}
	+
	+wat = new WatMW [12].move(0, 0, 4.0)
	+ [12].move(0, 4.0, 0)
	+ [12].move(4.0, 0, 0)
	+
	+cyclododecane = new Cyclododecane [4].move(0, 0, 12.0)
	+ [4].move(0, 12.0, 0)
	+ [4].move(12.0, 0, 0)
	+
	+# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.)
	+cyclododecane[][][*].move(6.0,6.0,6.0)
	+
	+write_once("In Init") {
	+ # -- Tell LAMMPS we want to use two different pair styles
	+ # -- (This overrides earlier settings.)
	+ pair_style hybrid sw lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
	+}
	+
	+
	+
	+write_once("In Settings") {
	+ # -- Now indicate which atom type(s) are simulated using the "sw" pair style
	+ # -- In this case only one of the atom types is used (the mW water "atom").
	+
	+ pair_coeff * * sw system.in.sw mW NULL NULL NULL
	+
	+ # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
	+ # -- the atoms are identified by order in the list, not by name. (The "mW"
	+ # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
	+ # -- This command says that the first atom type corresponds to the "mW"
	+ # -- atom in system.in.sw, and to ignore the remaining three atom types
	+ # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
	+ # -- We don't want to use the "sw" force field for interactions involving
	+ # -- these atom types, so we put "NULL" there.)
	+ #
	+ # For this to work, the first atom type (assigned to "1")
	+ # must refer to the "mW" atom type (defined in watmw.lt).
	+ # (This is why we included "watmw.lt" first, to insure that the
	+ # atom counters in WatMW are assinged first, starting with 1.)
	+ # Alternately we can further insure that this happens, it's
	+ # a good idea to run moltemplate.sh using the "-a" argument:
	+ # moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
	+ # This assigns the atom type named @atom:/WatMW/mW to 1
	+}
	+
	+
	+
	+
	+# -- Somewhere we must eventually define interactions
	+# -- between atoms from different molecule types
	+# -- Now define interactions between DIFFERENT molecules
	+# Note: In the SPC/E model, the epsilon,sigma parameters for water is 0.1553
	+# 3.166. As a crude guess, I chose the LJ parameters for the interaction
	+# between water & the CH2,CH3,CH4 atoms using Lorentz-Berthelot mixing rules
	+
	+write_once("In Settings") {
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458
	+ pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448
	+}
	+
	+
	+
	+
	+
	+
	+
	+
	+
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.min b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.min
	new file mode 100644
	index 000000000..218c1229c
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.min
	@@ -0,0 +1,19 @@
	+# -- Init section --
	+
	+include system.in.init
	+
	+# -- Atom definition section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run section --
	+
	+dump 1 all custom 500 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+minimize 1.0e-5 1.0e-7 500 2000
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt
	new file mode 100644
	index 000000000..936867ef1
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.npt
	@@ -0,0 +1,43 @@
	+# run.in.npt
	+#
	+# -- Usage --
	+#
	+# lmp_g++ -i run.in.npt
	+# (assuming lmp_g++ is the name of your lammps binary)
	+#
	+# -- Prerequisite Input Files: --
	+# systen.data, system.in.init, system.in.settings, system.in.sw
	+#
	+# You can generate these files with this command:
	+# moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
	+# ---------------------------------
	+
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+# Here I just read the raw coordinate data generated by moltemplate.sh.
	+# (If I were more careful, I would minimize the system before the run command.)
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 2.0 # <- can be increased to 5.0 or 10.0 if careful
	+dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
	+fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 500 # time interval for printing out "thermo" data
	+
	+run 200000
	+
	+write_restart system_after_npt.rst
	diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt
	new file mode 100644
	index 000000000..535d089b7
	--- /dev/null
	+++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/run.in.nvt
	@@ -0,0 +1,43 @@
	+# -- init section --
	+include system.in.init
	+
	+# -- atom definition section --
	+
	+# I assume you have already finished these steps:
	+#read_data system.data
	+#read_restart system_after_min.rst
	+
	+read_restart system_after_npt.rst
	+
	+
	+# -- settings section --
	+
	+include system.in.settings
	+
	+# -- run section --
	+
	+
	+timestep 2.0
	+dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+dump 2 TraPPE custom 1000 traj_alkane_nvt.lammpstrj id mol type x y z ix iy iz
	+fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
	+
	+
	+#compute cRg TraPPE gyration
	+#variable vRg equal c_cRg
	+#compute cPE all pe
	+#variable vPE equal c_cPE
	+#fix FprintPE all print 1000 "${vPE}" file U.dat
	+#fix FprintRg all print 1000 "${vRg}" file Rg.dat
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 1000 # time interval for printing out "thermo" data
	+#thermo_modify flush yes
	+
	+restart 100000 restart_nvt
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	+
	diff --git a/tools/moltemplate/examples/README.TXT b/tools/moltemplate/examples/README.TXT
	new file mode 100644
	index 000000000..0ecddbbbd
	--- /dev/null
	+++ b/tools/moltemplate/examples/README.TXT
	@@ -0,0 +1,24 @@
	+These are examples for the "moltemplate" molecule builder for LAMMPS.
	+http://www.moltemplate.org
	+
	+Each directory contains one or more examples.
	+
	+Each example directory contains:
	+
	+ images/ This folder has pictures of the molecules in the system
	+ moltemplate_files/ This folder contains LT files and other auxiliary files
	+ README_setup.sh Instructions for how to use moltemplate (executable)
	+ README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD
	+
	+ ...and one or more LAMMPS input scripts with names like
	+
	+ run.in.min
	+ run.in.npt
	+ run.in.nvt
	+
	+You can run these scripts using
	+ lmp_linux -i run.in.npt
	+(The name of your lammps binary, "lmp_linux" in this example, may vary.
	+ Sometimes, these scripts must be run in a certain order. For example
	+ it may be necessary to run run.in.min to minimize the system before
	+ you can run the other scripts. These files have not been optimized.)
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README.TXT b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README.TXT
	new file mode 100644
	index 000000000..2d94bc36e
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README.TXT
	@@ -0,0 +1,83 @@
	+###########################################################
	+# Interaction of a carbon nanotube with a pair of mystery
	+# molecules (extracted from the cnat-cnt.data/in files).
	+###########################################################
	+# Author: Aysun Itai and Andrew Jewett
	+
	+This example uses "ltemplify.py" to create molecule templates out
	+of two different molecules in a pre-existing LAMMPS IN/DATA file.
	+Then I show how to use "moltemplate.sh" to make copies of these
	+molecules and to move and rotate them (creating new LAMMPS IN/DATA files).
	+
	+ Disclaimer:
	+The molecules in this example are not physically realistic.
	+The purpose of this example is to demonstrate ltemplify usage.
	+
	+ REQUIRED INPUT FILES
	+
	+cnad-cnt.data cnad-cnt.in system.lt
	+
	+ cnad-cnt.data
	+ This is a LAMMPS data file containing the coordinates and the topology
	+ for a system combining the two molecules together. ltemplify will extract
	+ molecules from this file, one at a time.
	+
	+ cnad-cnt.in
	+ This file contains force-field parameters and old run settings for the system.
	+ (We ignore the run settings in this file.) The force-field parameters in
	+ the "cnad-cnt.in" file are only necessary because we are going to build
	+ a completely new set of simulation input files. (We are not only going to
	+ rotate them and duplicate the molecules.) ltemplify.py will extract the
	+ force field parameters from this file. This approach allows us to combine
	+ these molecules with other types of molecules later on.)
	+
	+ system.lt
	+ The "system.lt" contains the instructions what we will do with these molecules
	+ after ltemplify.py has converted them into .LT format. In this example
	+ it contains instructions for rotating and copying the two molecules,
	+ (It also defines the periodic boundary conditions.)
	+
	+ OUTPUT FILES
	+
	+cnad.lt
	+cnt.lt
	+
	+These files are referenced in system.lt.
	+Running moltemplate.sh on system.lt (using "moltemplate.sh system.lt")
	+creates new LAMMPS data and input files:
	+system.data, system.in, system.in.init, system.in.settings
	+(These files are referenced in run.in.nvt.)
	+
	+You can run a simulation from the files created by moltemplate using
	+
	+lmp_linux -i run.in.nvt
	+
	+NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
	+ ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED.
	+ (This was done to protect the original source of the files.)
	+ The goal of this example is only to demonstrate how to use
	+ "ltemplify.py" to convert lammps input and data files into
	+ LT format and back again.)
	+
	+ -----------
	+
	+Instructions:
	+Execute the commands in:
	+
	+step 1)
	+README_run_ltemplify.sh
	+
	+and then
	+
	+step 2)
	+README_run_moltemplate.sh
	+
	+step 3) OPTIONAL
	+
	+To run a short LAMMPS simulation, you can use the "in.nvt" file, for example:
	+
	+$LAMMPS_BINARY -i run.in.nvt
	+
	+where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...).
	+ -----------
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_lammps.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_lammps.sh
	new file mode 100755
	index 000000000..d7606aa56
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_lammps.sh
	@@ -0,0 +1,9 @@
	+
	+LAMMPS_BINARY="lmp_ubuntu" # change this if your binary has a different name
	+
	+# To verify that the files created by ltemplify.py and moltemplate.sh are
	+# valid LAMMPS files, you can start a short simulation with them this way:
	+$LAMMPS_BINARY -i run.in.nvt
	+
	+# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
	+# REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY.
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_ltemplify.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_ltemplify.sh
	new file mode 100755
	index 000000000..5b0a31421
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_ltemplify.sh
	@@ -0,0 +1,11 @@
	+#!/bin/sh
	+
	+# Aysun Itai's LAMMPS files contain two molecules:
	+
	+# The CNAD molecule has molecule-id 1
	+
	+ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt
	+
	+# The CNT (carbon nanotube) corresponds to molecule-id 2
	+ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh
	new file mode 100755
	index 000000000..e79e9f40b
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh
	@@ -0,0 +1,16 @@
	+# After you have used ltemplify to generate the LT files you will need,
	+# use thhe following command to generate the LAMMPS input script and data file
	+# (and other auxilliary files) that LAMMPS will need:
	+
	+moltemplate.sh system.lt
	+
	+# This will generate various files with names ending in .in and *.data.
	+# These files are the input files directly read by LAMMPS. Move them to
	+# the parent directory (or wherever you plan to run the simulation).
	+
	+# Optional:
	+# The "./output_ttree/" directory is full of temporary files generated by
	+# moltemplate. They can be useful for debugging, but are usually thrown away.
	+
	+rm -rf output_ttree/
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.txt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.txt
	new file mode 100644
	index 000000000..3b9be3e9c
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.txt
	@@ -0,0 +1,50 @@
	+
	+ ------- To view the trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+
	+Later, to Load a trajectory in VMD:
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it
	+
	+----- Wrap the coordinates to the unit cell
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Enter:
	+
	+ DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
	+ LOOKUP "pbctools" FOR DETAILS.
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+3) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
	new file mode 100644
	index 000000000..1f18ff4ae
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
	@@ -0,0 +1,1157 @@
	+Created by Aysun Itai and modified by Andrew Jewett
	+NOTE: This file has been extensively modified.
	+Only the bond connectivity and atomic positions are accurate.
	+
	+ 101 atoms
	+ 134 bonds
	+ 252 angles
	+ 457 dihedrals
	+ 0 impropers
	+
	+ 16 atom types
	+ 24 bond types
	+ 50 angle types
	+ 78 dihedral types
	+ 0 improper types
	+
	+ 0 50 xlo xhi
	+ 0 50 ylo yhi
	+ 0 50 zlo zhi
	+
	+Masses
	+
	+ 1 10.0
	+ 2 10.0 # atom type names often appear
	+ 3 10.0 # in the comments follwing
	+ 4 10.0 # each line in the Masses section
	+ 5 10.0
	+ 6 10.0
	+ 7 10.0
	+ 8 10.0
	+ 9 10.0
	+ 10 10.0
	+ 11 10.0
	+ 12 10.0
	+ 13 10.0
	+ 14 10.0
	+ 15 10.0
	+ 16 10.0
	+
	+Atoms
	+
	+1 2 1 0.000000 12.345 10.000 4.328
	+2 2 1 0.000000 12.031 11.173 5.037
	+3 2 1 0.000000 12.031 11.173 6.455
	+4 2 1 0.000000 11.173 12.031 7.164
	+5 2 1 0.000000 11.173 12.031 4.328
	+6 2 1 0.000000 10.000 12.345 5.037
	+7 2 1 0.000000 10.000 12.345 6.455
	+8 2 1 0.000000 8.827 12.031 7.164
	+9 2 1 0.000000 8.827 12.031 4.328
	+10 2 1 0.000000 7.969 11.173 5.037
	+11 2 1 0.000000 7.969 11.173 6.455
	+12 2 1 0.000000 7.655 10.000 7.164
	+13 2 1 0.000000 7.655 10.000 4.328
	+14 2 1 0.000000 7.969 8.827 5.037
	+15 2 1 0.000000 7.969 8.827 6.455
	+16 2 1 0.000000 8.827 7.969 7.164
	+17 2 1 0.000000 8.827 7.969 4.328
	+18 2 1 0.000000 10.000 7.655 5.037
	+19 2 1 0.000000 10.000 7.655 6.455
	+20 2 1 0.000000 11.173 7.969 7.164
	+21 2 1 0.000000 11.173 7.969 4.328
	+22 2 1 0.000000 12.031 8.827 5.037
	+23 2 1 0.000000 12.031 8.827 6.455
	+24 2 1 0.000000 12.345 10.000 7.164
	+25 2 1 0.000000 12.345 10.000 8.582
	+26 2 1 0.000000 12.031 11.173 9.291
	+27 2 1 0.000000 12.031 11.173 10.709
	+28 2 1 0.000000 11.173 12.031 11.418
	+29 2 1 0.000000 11.173 12.031 8.582
	+30 2 1 0.000000 10.000 12.345 9.291
	+31 2 1 0.000000 10.000 12.345 10.709
	+32 2 1 0.000000 8.827 12.031 11.418
	+33 2 1 0.000000 8.827 12.031 8.582
	+34 2 1 0.000000 7.969 11.173 9.291
	+35 2 1 0.000000 7.969 11.173 10.709
	+36 2 1 0.000000 7.655 10.000 11.418
	+37 2 1 0.000000 7.655 10.000 8.582
	+38 2 1 0.000000 7.969 8.827 9.291
	+39 2 1 0.000000 7.969 8.827 10.709
	+40 2 1 0.000000 8.827 7.969 11.418
	+41 2 1 0.000000 8.827 7.969 8.582
	+42 2 1 0.000000 10.000 7.655 9.291
	+43 2 1 0.000000 10.000 7.655 10.709
	+44 2 1 0.000000 11.173 7.969 11.418
	+45 2 1 0.000000 11.173 7.969 8.582
	+46 2 1 0.000000 12.031 8.827 9.291
	+47 2 1 0.000000 12.031 8.827 10.709
	+48 2 1 0.000000 12.345 10.000 11.418
	+49 2 1 0.000000 12.345 10.000 12.836
	+50 2 1 0.000000 12.031 11.173 13.545
	+51 2 1 0.000000 12.031 11.173 14.963
	+52 2 1 0.000000 11.173 12.031 15.672
	+53 2 1 0.000000 11.173 12.031 12.836
	+54 2 1 0.000000 10.000 12.345 13.545
	+55 2 1 0.000000 10.000 12.345 14.963
	+56 2 1 0.000000 8.827 12.031 15.672
	+57 2 1 0.000000 8.827 12.031 12.836
	+58 2 1 0.000000 7.969 11.173 13.545
	+59 2 1 0.000000 7.969 11.173 14.963
	+60 2 1 0.000000 7.655 10.000 15.672
	+61 2 1 0.000000 7.655 10.000 12.836
	+62 2 1 0.000000 7.969 8.827 13.545
	+63 2 1 0.000000 7.969 8.827 14.963
	+64 2 1 0.000000 8.827 7.969 15.672
	+65 2 1 0.000000 8.827 7.969 12.836
	+66 2 1 0.000000 10.000 7.655 13.545
	+67 2 1 0.000000 10.000 7.655 14.963
	+68 2 1 0.000000 11.173 7.969 15.672
	+69 2 1 0.000000 11.173 7.969 12.836
	+70 2 1 0.000000 12.031 8.827 13.545
	+71 2 1 0.000000 12.031 8.827 14.963
	+72 2 1 0.000000 12.345 10.000 15.672
	+73 1 9 -0.18 -3.365 0.678 1.133
	+74 1 4 0.09 -2.854 1.624 1.417
	+75 1 4 0.09 -4.302 0.58 1.719
	+76 1 9 -0.09 -1.647 -0.716 0.047
	+77 1 4 0.09 -1.451 -1.802 -0.11
	+78 1 10 -0.18 -2.425 -0.518 1.369
	+79 1 5 0.09 -1.756 -0.365 2.24
	+80 1 5 0.09 -3.037 -1.427 1.561
	+81 1 11 -0.09 -3.628 0.67 -0.366
	+82 1 4 0.09 -3.892 1.592 -0.905
	+83 1 10 -0.18 -4.015 -0.644 -0.985
	+84 1 5 0.09 -4.264 -1.466 -0.292
	+85 1 5 0.09 -4.56 -0.575 -1.945
	+86 1 12 -0.09 -2.584 -0.196 -1.019
	+87 1 4 0.09 -2.203 0.152 -1.987
	+88 1 8 0.28 1.737 0.629 -0.049
	+89 1 16 -0.71 1.009 1.811 -0.085
	+90 1 7 0.34 -0.238 1.412 -0.066
	+91 1 3 0.12 -1.102 2.079 -0.079
	+92 1 14 -0.05 -0.385 0.043 -0.026
	+93 1 15 -0.74 3.524 -0.923 0.002
	+94 1 7 0.5 2.59 -1.876 0.037
	+95 1 3 0.13 2.97 -2.901 0.072
	+96 1 15 -0.75 1.258 -1.76 0.035
	+97 1 8 0.43 0.895 -0.468 -0.01
	+98 1 6 0.46 3.123 0.37 -0.042
	+99 1 13 -0.77 4.058 1.336 -0.077
	+100 1 2 0.38 5.012 1.052 -0.068
	+101 1 2 0.38 3.805 2.299 -0.107
	+
	+
	+Bond Coeffs
	+
	+ 1 2.0 1.4
	+ 2 2.0 1.4 # comments can appear
	+ 3 2.0 1.4 # at the end of lines
	+ 4 2.0 1.4 # in each data file section
	+ 5 2.0 1.1
	+ 6 2.0 1.4
	+ 7 2.0 1.4
	+ 8 2.0 1.4
	+ 9 2.0 1.4
	+ 10 2.0 1.4
	+ 11 2.0 1.4
	+ 12 2.0 1.4
	+ 13 2.0 1.4
	+ 14 2.0 1.4
	+ 15 2.0 1.4
	+ 16 2.0 1.1
	+ 17 2.0 1.4
	+ 18 2.0 1.4
	+ 19 2.0 1.1
	+ 20 2.0 1.4
	+ 21 2.0 1.4
	+ 22 2.0 1.1
	+ 23 2.0 1.1
	+ 24 2.0 1.1
	+
	+Bonds
	+
	+1 1 1 2 # descriptive comments can
	+2 1 1 22 # appear at the end of lines
	+3 1 2 3 # in each data file section
	+4 1 2 5 # (removed from this file)
	+5 1 3 24
	+6 1 3 4
	+7 1 4 7
	+8 1 4 29
	+9 1 5 6
	+10 1 6 7
	+11 1 6 9
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	+
	+
	+Angle Coeffs
	+
	+ 1 0 120.0 0 2.0
	+ 2 0 120.0 0 2.0 # comments can appear
	+ 3 0 120.0 0 2.0 # at the end of lines
	+ 4 0 120.0 0 2.0 # in each data file section
	+ 5 0 120.0 0 2.0
	+ 6 0 120.0 0 2.0
	+ 7 0 120.0 0 2.0
	+ 8 0 120.0 0 2.0
	+ 9 0 120.0 0 2.0
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	+ 19 0 60.0 0 2.0
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	+ 24 0 120.0 0 2.0
	+ 25 0 120.0 0 2.0
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	+ 28 0 120.0 0 2.0
	+ 29 0 120.0 0 2.0
	+ 30 0 60.0 0 2.0
	+ 31 0 120.0 0 2.0
	+ 32 0 90.0 0 2.0
	+ 33 0 120.0 0 2.0
	+ 34 0 120.0 0 2.0
	+ 35 0 120.0 0 2.0
	+ 36 0 120.0 0 2.0
	+ 37 0 120.0 0 2.0
	+ 38 0 120.0 0 2.0
	+ 39 0 120.0 0 2.0
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	+ 47 0 120.0 0 2.0
	+ 48 0 120.0 0 2.0
	+ 49 0 120.0 0 2.0
	+ 50 0 120.0 0 2.0
	+
	+Angles
	+
	+1 1 2 1 22
	+2 1 1 2 3 # comments can appear
	+3 1 1 2 5 # at the end of lines
	+4 1 3 2 5 # in each data file section
	+5 1 2 3 24
	+6 1 2 3 4
	+7 1 4 3 24
	+8 1 3 4 7
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	+
	+Dihedral Coeffs
	+
	+ 1 0.0 2 180 1
	+ 2 0.0 2 180 1 # comments can appear
	+ 3 0.0 2 180 1 # at the end of lines
	+ 4 0.0 2 180 1 # in each data file section
	+ 5 0.0 2 180 1
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	+
	+Dihedrals
	+
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	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
	new file mode 100644
	index 000000000..64eef828d
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
	@@ -0,0 +1,49 @@
	+#Created by Aysun Itai and modified by Andrew Jewett
	+# NOTE: This file has been extensively modified.
	+# Only the bond connectivity and atomic positions are accurate.
	+
	+units real
	+
	+neigh_modify delay 2 every 1
	+
	+atom_style full
	+bond_style harmonic
	+angle_style charmm
	+dihedral_style charmm
	+pair_style lj/charmm/coul/charmm 8.0 10.0
	+pair_modify mix arithmetic
	+
	+read_data cnad-cnt.data
	+
	+pair_coeff 1 1 0.02 4.0
	+pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically
	+pair_coeff 3 3 0.02 2.0 # in this version of the file.
	+pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed)
	+pair_coeff 5 5 0.02 2.0
	+pair_coeff 6 6 0.02 3.0
	+pair_coeff 7 7 0.02 3.0
	+pair_coeff 8 8 0.02 3.0
	+pair_coeff 9 9 0.02 4.0
	+pair_coeff 10 10 0.02 4.0
	+pair_coeff 11 11 0.02 4.0
	+pair_coeff 12 12 0.02 4.0
	+pair_coeff 13 13 0.02 3.0
	+pair_coeff 14 14 0.02 3.0
	+pair_coeff 15 15 0.02 3.0
	+pair_coeff 16 16 0.02 3.0
	+
	+group cnt type 1
	+group cnad type 2-16
	+
	+displace_atoms cnad move 0 -7 0 units box
	+special_bonds charmm
	+
	+velocity all create 0.0 54321 dist uniform
	+
	+thermo 1
	+thermo_style multi
	+timestep 0.005
	+
	+dump 1 all atom 10 cnad-cnt.dump
	+
	+run 20000
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg
	new file mode 100644
	index 000000000..3b79b405e
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg
	new file mode 100644
	index 000000000..1f46c1b7b
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg
	new file mode 100644
	index 000000000..628371b0d
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg
	new file mode 100644
	index 000000000..3489773ad
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
	new file mode 100644
	index 000000000..7b2b06676
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_after_rotate_and_copy.psf
	@@ -0,0 +1,598 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 130 !NATOM
	+ 1 1 1 1 0.000000 10.0000 0
	+ 2 1 1 1 0.000000 10.0000 0
	+ 3 1 1 1 0.000000 10.0000 0
	+ 4 1 1 1 0.000000 10.0000 0
	+ 5 1 1 1 0.000000 10.0000 0
	+ 6 1 1 1 0.000000 10.0000 0
	+ 7 1 1 1 0.000000 10.0000 0
	+ 8 1 1 1 0.000000 10.0000 0
	+ 9 1 1 1 0.000000 10.0000 0
	+ 10 1 1 1 0.000000 10.0000 0
	+ 11 1 1 1 0.000000 10.0000 0
	+ 12 1 1 1 0.000000 10.0000 0
	+ 13 1 1 1 0.000000 10.0000 0
	+ 14 1 1 1 0.000000 10.0000 0
	+ 15 1 1 1 0.000000 10.0000 0
	+ 16 1 1 1 0.000000 10.0000 0
	+ 17 1 1 1 0.000000 10.0000 0
	+ 18 1 1 1 0.000000 10.0000 0
	+ 19 1 1 1 0.000000 10.0000 0
	+ 20 1 1 1 0.000000 10.0000 0
	+ 21 1 1 1 0.000000 10.0000 0
	+ 22 1 1 1 0.000000 10.0000 0
	+ 23 1 1 1 0.000000 10.0000 0
	+ 24 1 1 1 0.000000 10.0000 0
	+ 25 1 1 1 0.000000 10.0000 0
	+ 26 1 1 1 0.000000 10.0000 0
	+ 27 1 1 1 0.000000 10.0000 0
	+ 28 1 1 1 0.000000 10.0000 0
	+ 29 1 1 1 0.000000 10.0000 0
	+ 30 1 1 1 0.000000 10.0000 0
	+ 31 1 1 1 0.000000 10.0000 0
	+ 32 1 1 1 0.000000 10.0000 0
	+ 33 1 1 1 0.000000 10.0000 0
	+ 34 1 1 1 0.000000 10.0000 0
	+ 35 1 1 1 0.000000 10.0000 0
	+ 36 1 1 1 0.000000 10.0000 0
	+ 37 1 1 1 0.000000 10.0000 0
	+ 38 1 1 1 0.000000 10.0000 0
	+ 39 1 1 1 0.000000 10.0000 0
	+ 40 1 1 1 0.000000 10.0000 0
	+ 41 1 1 1 0.000000 10.0000 0
	+ 42 1 1 1 0.000000 10.0000 0
	+ 43 1 1 1 0.000000 10.0000 0
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	+
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	+
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	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
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	+
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	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
	new file mode 100644
	index 000000000..cb8d7eda9
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf
	@@ -0,0 +1,489 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 101 !NATOM
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	+ 67 2 1 1 0.000000 10.0000 0
	+ 68 2 1 1 0.000000 10.0000 0
	+ 69 2 1 1 0.000000 10.0000 0
	+ 70 2 1 1 0.000000 10.0000 0
	+ 71 2 1 1 0.000000 10.0000 0
	+ 72 2 1 1 0.000000 10.0000 0
	+ 73 1 9 9 -0.180000 10.0000 0
	+ 74 1 4 4 0.090000 10.0000 0
	+ 75 1 4 4 0.090000 10.0000 0
	+ 76 1 9 9 -0.090000 10.0000 0
	+ 77 1 4 4 0.090000 10.0000 0
	+ 78 1 10 10 -0.180000 10.0000 0
	+ 79 1 5 5 0.090000 10.0000 0
	+ 80 1 5 5 0.090000 10.0000 0
	+ 81 1 11 11 -0.090000 10.0000 0
	+ 82 1 4 4 0.090000 10.0000 0
	+ 83 1 10 10 -0.180000 10.0000 0
	+ 84 1 5 5 0.090000 10.0000 0
	+ 85 1 5 5 0.090000 10.0000 0
	+ 86 1 12 12 -0.090000 10.0000 0
	+ 87 1 4 4 0.090000 10.0000 0
	+ 88 1 8 8 0.280000 10.0000 0
	+ 89 1 16 16 -0.710000 10.0000 0
	+ 90 1 7 7 0.340000 10.0000 0
	+ 91 1 3 3 0.120000 10.0000 0
	+ 92 1 14 14 -0.050000 10.0000 0
	+ 93 1 15 15 -0.740000 10.0000 0
	+ 94 1 7 7 0.500000 10.0000 0
	+ 95 1 3 3 0.130000 10.0000 0
	+ 96 1 15 15 -0.750000 10.0000 0
	+ 97 1 8 8 0.430000 10.0000 0
	+ 98 1 6 6 0.460000 10.0000 0
	+ 99 1 13 13 -0.770000 10.0000 0
	+ 100 1 2 2 0.380000 10.0000 0
	+ 101 1 2 2 0.380000 10.0000 0
	+
	+ 134 !NBOND: bonds
	+ 1 2 1 22 2 3 2 5
	+ 3 24 3 4 4 7 4 29
	+ 5 6 6 7 6 9 7 8
	+ 8 33 8 11 9 10 10 13
	+ 10 11 11 12 12 15 12 37
	+ 13 14 14 17 14 15 15 16
	+ 16 19 16 41 17 18 18 21
	+ 18 19 19 20 20 23 20 45
	+ 21 22 22 23 23 24 24 25
	+ 25 26 25 46 26 27 26 29
	+ 27 48 27 28 28 31 28 53
	+ 29 30 30 31 30 33 31 32
	+ 32 57 32 35 33 34 34 37
	+ 34 35 35 36 36 39 36 61
	+ 37 38 38 41 38 39 39 40
	+ 40 43 40 65 41 42 42 45
	+ 42 43 43 44 44 47 44 69
	+ 45 46 46 47 47 48 48 49
	+ 49 50 49 70 50 51 50 53
	+ 51 72 51 52 52 55 53 54
	+ 54 55 54 57 55 56 56 59
	+ 57 58 58 61 58 59 59 60
	+ 60 63 61 62 62 65 62 63
	+ 63 64 64 67 65 66 66 69
	+ 66 67 67 68 68 71 69 70
	+ 70 71 71 72 73 81 73 74
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	+ 83 84 83 85 86 87 88 89
	+ 88 97 88 98 89 90 90 91
	+ 90 92 92 97 93 98 93 94
	+ 94 95 94 96 96 97 98 99
	+ 99 100 99 101
	+
	+ 252 !NTHETA: angles
	+ 2 1 22 1 2 3 1 2 5
	+ 3 2 5 2 3 24 2 3 4
	+ 4 3 24 3 4 7 3 4 29
	+ 7 4 29 2 5 6 5 6 7
	+ 5 6 9 7 6 9 4 7 6
	+ 4 7 8 6 7 8 7 8 33
	+ 7 8 11 11 8 33 6 9 10
	+ 9 10 13 9 10 11 11 10 13
	+ 8 11 10 8 11 12 10 11 12
	+ 11 12 15 11 12 37 15 12 37
	+ 10 13 14 13 14 17 13 14 15
	+ 15 14 17 12 15 14 12 15 16
	+ 14 15 16 15 16 19 15 16 41
	+ 19 16 41 14 17 18 17 18 21
	+ 17 18 19 19 18 21 16 19 18
	+ 16 19 20 18 19 20 19 20 23
	+ 19 20 45 23 20 45 18 21 22
	+ 1 22 21 1 22 23 21 22 23
	+ 20 23 22 20 23 24 22 23 24
	+ 3 24 23 3 24 25 23 24 25
	+ 24 25 26 24 25 46 26 25 46
	+ 25 26 27 25 26 29 27 26 29
	+ 26 27 48 26 27 28 28 27 48
	+ 27 28 31 27 28 53 31 28 53
	+ 4 29 26 4 29 30 26 29 30
	+ 29 30 31 29 30 33 31 30 33
	+ 28 31 30 28 31 32 30 31 32
	+ 31 32 57 31 32 35 35 32 57
	+ 8 33 30 8 33 34 30 33 34
	+ 33 34 37 33 34 35 35 34 37
	+ 32 35 34 32 35 36 34 35 36
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	+ 12 37 34 12 37 38 34 37 38
	+ 37 38 41 37 38 39 39 38 41
	+ 36 39 38 36 39 40 38 39 40
	+ 39 40 43 39 40 65 43 40 65
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	+ 41 42 45 41 42 43 43 42 45
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	+ 94 93 98 95 94 96 88 97 96
	+ 94 96 97 90 92 97 98 99 101
	+ 98 99 100 97 88 98 89 88 98
	+ 93 98 99 88 98 99 100 99 101
	+
	+ 457 !NPHI: dihedrals
	+ 22 1 2 3 22 1 2 5
	+ 2 1 22 21 2 1 22 23
	+ 1 2 3 24 1 2 3 4
	+ 5 2 3 24 5 2 3 4
	+ 1 2 5 6 3 2 5 6
	+ 2 3 24 23 2 3 24 25
	+ 4 3 24 23 4 3 24 25
	+ 2 3 4 7 2 3 4 29
	+ 24 3 4 7 24 3 4 29
	+ 3 4 7 6 3 4 7 8
	+ 29 4 7 6 29 4 7 8
	+ 3 4 29 26 3 4 29 30
	+ 7 4 29 26 7 4 29 30
	+ 2 5 6 7 2 5 6 9
	+ 5 6 7 4 5 6 7 8
	+ 9 6 7 4 9 6 7 8
	+ 5 6 9 10 7 6 9 10
	+ 4 7 8 33 4 7 8 11
	+ 6 7 8 33 6 7 8 11
	+ 7 8 33 30 7 8 33 34
	+ 11 8 33 30 11 8 33 34
	+ 7 8 11 10 7 8 11 12
	+ 33 8 11 10 33 8 11 12
	+ 6 9 10 13 6 9 10 11
	+ 9 10 13 14 11 10 13 14
	+ 9 10 11 8 9 10 11 12
	+ 13 10 11 8 13 10 11 12
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	+ 10 11 12 15 10 11 12 37
	+ 11 12 15 14 11 12 15 16
	+ 37 12 15 14 37 12 15 16
	+ 11 12 37 34 11 12 37 38
	+ 15 12 37 34 15 12 37 38
	+ 10 13 14 17 10 13 14 15
	+ 13 14 17 18 15 14 17 18
	+ 13 14 15 12 13 14 15 16
	+ 17 14 15 12 17 14 15 16
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	+ 14 15 16 19 14 15 16 41
	+ 15 16 19 18 15 16 19 20
	+ 41 16 19 18 41 16 19 20
	+ 15 16 41 38 15 16 41 42
	+ 19 16 41 38 19 16 41 42
	+ 14 17 18 21 14 17 18 19
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	+ 17 18 19 16 17 18 19 20
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	+ 18 19 20 23 18 19 20 45
	+ 19 20 23 22 19 20 23 24
	+ 45 20 23 22 45 20 23 24
	+ 19 20 45 42 19 20 45 46
	+ 23 20 45 42 23 20 45 46
	+ 18 21 22 1 18 21 22 23
	+ 1 22 23 20 1 22 23 24
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	+ 73 81 86 76 73 81 86 83
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	+ 89 90 92 76 83 81 86 76
	+ 82 81 86 76 81 83 86 76
	+ 84 83 86 76 85 83 86 76
	+ 81 73 78 76 77 76 86 81
	+ 77 76 86 83 77 76 86 87
	+ 77 76 78 79 77 76 78 80
	+ 77 76 92 97 77 76 92 90
	+ 78 76 86 81 78 76 86 83
	+ 78 76 86 87 78 76 92 97
	+ 78 76 92 90 78 73 81 86
	+ 78 73 81 83 78 73 81 82
	+ 86 76 78 79 92 76 78 79
	+ 81 73 78 79 86 76 78 80
	+ 92 76 78 80 81 73 78 80
	+ 92 76 86 81 84 83 86 81
	+ 85 83 86 81 81 83 86 87
	+ 82 81 86 83 82 81 86 87
	+ 82 81 83 86 82 81 83 84
	+ 82 81 83 85 92 76 86 83
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	+ 84 83 86 87 86 81 83 85
	+ 85 83 86 87 86 76 92 97
	+ 86 76 92 90 92 76 86 87
	+ 88 98 99 100 88 98 99 101
	+ 94 93 98 88 90 92 97 88
	+ 94 96 97 88 88 89 90 92
	+ 88 89 90 91 89 90 92 97
	+ 89 88 98 99 89 88 98 93
	+ 89 88 97 92 89 88 97 96
	+ 90 92 97 96 98 88 89 90
	+ 97 88 89 90 91 90 92 97
	+ 94 96 97 92 98 88 97 92
	+ 93 98 99 100 93 98 99 101
	+ 97 88 98 93 93 94 96 97
	+ 94 93 98 99 98 93 94 95
	+ 95 94 96 97 98 88 97 96
	+ 98 93 94 96
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
	new file mode 100644
	index 000000000..5c1d2d417
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt
	@@ -0,0 +1,46 @@
	+###########################################################
	+# Interaction of a carbon nanotube with a pair of mystery
	+# molecules (extracted from the cnat-cnt.data/in files).
	+###########################################################
	+#
	+# define the system being simulated:
	+
	+# -- init section --
	+include system.in.init
	+
	+# -- atom definition section --
	+
	+read_data system.data
	+
	+# -- settings section --
	+
	+include system.in.settings
	+
	+# -- run section --
	+
	+
	+timestep 0.05
	+dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking
	+# dynamics in dilute systems with few atoms (such as this one).
	+# Commenting this next line out:
	+
	+# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
	+
	+# Alternately, I receive fewer questions if I use langevin/nve instead:
	+fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5
	+fix fxnve all nve
	+
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 500 # time interval for printing out "thermo" data
	+#thermo_modify flush yes
	+
	+#restart 1000000 restart_nvt
	+
	+run 500000
	+
	+write_restart system_after_nvt.rst
	+
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
	new file mode 100644
	index 000000000..70fdb7548
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt
	@@ -0,0 +1,29 @@
	+#Define the CNT and CNAD molecules, by including the files which define them
	+import cnt.lt
	+import cnad.lt
	+
	+# The cnt's center was originally at position 10,10,10,
	+# so I moved it back to the origin
	+cnt = new CNT.move(-10,-10,-10)
	+
	+# Rotation around the center of mass does not work (yet),
	+# so instead you have to move the molecule to the origin,
	+# rotate it, and move it back to where you want it.
	+# That's why the next line contains move().rot().move()
	+# I'll add center-of-mass rotation as a later feature.
	+
	+cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0)
	+cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0)
	+
	+
	+# You can leave the periodic boundary conditions unspecified
	+# and change them later, OR you can declare them
	+# using the "write_once("Data Boundary") {}" command:
	+
	+write_once("Data Boundary")
	+{
	+ 0 50.0 xlo xhi
	+ 0 50.0 ylo yhi
	+ 0 50.0 zlo zhi
	+}
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README.TXT b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README.TXT
	new file mode 100644
	index 000000000..1a077178e
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README.TXT
	@@ -0,0 +1,36 @@
	+This is a very crude attempt to create a polymer melt
	+consisting of 150 copies of the same polymer.
	+
	+THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG
	+
	+The purpose of this example is to demonstrate one way to create a
	+large number of randomly generated polymers, and to use
	+an NPT simulation to pack them all into a small box.
	+(Smaller than their initial outstretched length.)
	+
	+Each polymer is a random heteropolymer of length 200 monomers.
	+This polymer is a polymoer of PVDF and PCTFE monomers
	+selected randomly in a 1:3 ratio.
	+Again, this is not a realistic simulation of PVDV or PCTFE polymers,
	+
	+Furthermore, even after the simulation is done, the arrangement of the
	+polymers in the box is not characteristic of a truly random polymer melt.
	+
	+
	+---- A note on size ---
	+
	+This is a large system with nearly 200000 atoms.
	+It takes several minutes to compile this example
	+and (currently requiring at least 4.0 Gb of memory).
	+(I'm working on reducing that requirement. -Andrew 2012-9-12)
	+
	+-----------------------
	+
	+Instructions on how to build LAMMPS input files and
	+run a short simulation are provided in other README files.
	+
	+step 1)
	+README_setup.sh
	+
	+step2)
	+README_run.sh
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_run.sh b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_run.sh
	new file mode 100755
	index 000000000..e8e13dec7
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_run.sh
	@@ -0,0 +1,19 @@
	+# This is just an example.
	+#
	+# Note: The "run.in.nvt" file is a LAMMPS input script which attempts to read
	+# the input scripts and data files you created with moltemplate:
	+# system.in.init, system.in.settings, system.data
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.nvt
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_setup.sh
	new file mode 100755
	index 000000000..acc5fbbaa
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_visualise.txt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
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	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/monomers.lt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/monomers.lt
	new file mode 100644
	index 000000000..af043b39e
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/monomers.lt
	@@ -0,0 +1,125 @@
	+ # ----------------------------------------------------------------------
	+ # -- General comment: --
	+ # -- The write() and write_once() commands create and append text to --
	+ # -- files (replacing variables beginning with @ or $ with counters.) --
	+ # -- File names beginning with "In " or "Data " are special. --
	+ # -- They will be pasted into the LAMMPS input script and --
	+ # -- data files which are generated by moltemplate. The syntax --
	+ # -- of these files is exactly the same as the syntax from the --
	+ # -- corresponding sections of a LAMMPS input script or data file. --
	+ # ----------------------------------------------------------------------
	+
	+
	+MonomerTypes {
	+
	+
	+ PVDF {
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:C1 $mol:... @atom:../C 0.0 -1.000 0.4000 0.00000
	+ $atom:H1 $mol:... @atom:../RH 0.0 -1.000 1.000 1.000
	+ $atom:H2 $mol:... @atom:../RH 0.0 -1.000 1.000 -1.000
	+ $atom:C2 $mol:... @atom:../C 0.0 1.000 -0.4000 0.00000
	+ $atom:F1 $mol:... @atom:../RF 0.0 1.000 -1.000 1.000
	+ $atom:F2 $mol:... @atom:../RF 0.0 1.000 -1.000 -1.000
	+ }
	+
	+ # bond-id bond-type atom-id1 atom-id2
	+
	+ write("Data Bonds") {
	+ $bond:C1R1 @bond:../sidechain $atom:C1 $atom:H1
	+ $bond:C1R2 @bond:../sidechain $atom:C1 $atom:H2
	+ $bond:C2R1 @bond:../sidechain $atom:C2 $atom:F1
	+ $bond:C2R2 @bond:../sidechain $atom:C2 $atom:F2
	+ $bond:C12 @bond:../bb $atom:C1 $atom:C2
	+ }
	+ } # PVDF
	+
	+
	+ PCTFE {
	+ # atom-id mol-id atom-type charge x y z
	+
	+ write("Data Atoms") {
	+ $atom:C1 $mol:... @atom:../C 0.0 -1.000 0.4000 0.00000
	+ $atom:F1 $mol:... @atom:../RF 0.0 -1.000 1.000 1.000
	+ $atom:F2 $mol:... @atom:../RF 0.0 -1.000 1.000 -1.000
	+ $atom:C2 $mol:... @atom:../C 0.0 1.000 -0.4000 0.00000
	+ $atom:F3 $mol:... @atom:../RF 0.0 1.000 -1.000 1.000
	+ $atom:CL $mol:... @atom:../RCl 0.0 1.000 -1.000 -1.000
	+ }
	+
	+ # bond-id bond-type atom-id1 atom-id2
	+
	+ write("Data Bonds") {
	+ $bond:C1R1 @bond:../sidechain $atom:C1 $atom:F1
	+ $bond:C1R2 @bond:../sidechain $atom:C1 $atom:F2
	+ $bond:C2R1 @bond:../sidechain $atom:C2 $atom:F3
	+ $bond:C2R2 @bond:../sidechain $atom:C2 $atom:CL
	+ $bond:C12 @bond:../bb $atom:C1 $atom:C2
	+ }
	+ } # PCTFE
	+
	+
	+ # atom-type mass
	+
	+ write_once("Data Masses") {
	+ @atom:C 12.0
	+ @atom:RH 1.0
	+ @atom:RF 19.0
	+ @atom:RCl 35.453
	+ }
	+
	+
	+ # atom-type atom-type epsilon sigma
	+
	+ write_once("In Settings") {
	+ pair_coeff @atom:C @atom:C 0.20 2.0
	+ pair_coeff @atom:RH @atom:RH 0.20 1.0
	+ pair_coeff @atom:RF @atom:RF 0.40 2.0
	+ pair_coeff @atom:RCl @atom:RCl 0.40 2.0
	+ }
	+
	+
	+ # bond-type k r0
	+
	+ write_once("Data Bond Coeffs") {
	+ @bond:sidechain 30.0 1.2
	+ @bond:bb 30.0 2.0 # "bb" shorthand for "backbone"
	+ }
	+
	+ # Although there's no need to define angular interactions (because this
	+ # "molecule" only contains two atoms), we define the settings for angles
	+ # or dihedrals which might be present later when we build a polymer.
	+
	+ # angle-type k theta0
	+
	+ write_once("Data Angle Coeffs") {
	+ @angle:backbone 50.00 160
	+ @angle:sidechain 50.00 120
	+ @angle:RCR 50.00 120
	+ }
	+
	+ # dihedral-type K1 K2 K3 K4
	+
	+ write_once("Data Dihedral Coeffs") {
	+ @dihedral:backbn 1.411036 -0.271016 3.145034 0.0
	+ }
	+
	+ # Rules for determining 3 and 4-body bonded interactions by type
	+
	+ # angle-type atomType1 atomType2 atomType3 bondType1 bondType2
	+
	+ write_once("Data Angles By Type") {
	+ @angle:backbone @atom:C @atom:C @atom:C @bond:* @bond:*
	+ @angle:sidechain @atom:C @atom:C @atom:R* @bond:* @bond:*
	+ @angle:RCR @atom:R* @atom:C @atom:R* @bond:* @bond:*
	+ }
	+
	+ # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
	+
	+ write_once("Data Dihedrals By Type") {
	+ @dihedral:backbn @atom:C @atom:C @atom:C @atom:C @bond:* @bond:* @bond:*
	+ }
	+
	+} # MonomerTypes
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/polymer.lt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/polymer.lt
	new file mode 100644
	index 000000000..27d1c16b0
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/polymer.lt
	@@ -0,0 +1,231 @@
	+import "monomers.lt"
	+
	+using namespace MonomerTypes
	+
	+Polymer200 {
	+
	+ # Make a chain of monomers with random composition:
	+
	+ monomers = new random([PVDF,PCTFE], [0.25,0.75]) [200].move(4.0, 0, 0)
	+
	+ # Now, link the monomers together this way:
	+ write("Data Bonds") {
	+ $bond:bb1 @bond:MonomerTypes/bb $atom:monomers[0]/C2 $atom:monomers[1]/C1
	+ $bond:bb2 @bond:MonomerTypes/bb $atom:monomers[1]/C2 $atom:monomers[2]/C1
	+ $bond:bb3 @bond:MonomerTypes/bb $atom:monomers[2]/C2 $atom:monomers[3]/C1
	+ $bond:bb4 @bond:MonomerTypes/bb $atom:monomers[3]/C2 $atom:monomers[4]/C1
	+ $bond:bb5 @bond:MonomerTypes/bb $atom:monomers[4]/C2 $atom:monomers[5]/C1
	+ $bond:bb6 @bond:MonomerTypes/bb $atom:monomers[5]/C2 $atom:monomers[6]/C1
	+ $bond:bb7 @bond:MonomerTypes/bb $atom:monomers[6]/C2 $atom:monomers[7]/C1
	+ $bond:bb8 @bond:MonomerTypes/bb $atom:monomers[7]/C2 $atom:monomers[8]/C1
	+ $bond:bb9 @bond:MonomerTypes/bb $atom:monomers[8]/C2 $atom:monomers[9]/C1
	+ $bond:bb10 @bond:MonomerTypes/bb $atom:monomers[9]/C2 $atom:monomers[10]/C1
	+ $bond:bb11 @bond:MonomerTypes/bb $atom:monomers[10]/C2 $atom:monomers[11]/C1
	+ $bond:bb12 @bond:MonomerTypes/bb $atom:monomers[11]/C2 $atom:monomers[12]/C1
	+ $bond:bb13 @bond:MonomerTypes/bb $atom:monomers[12]/C2 $atom:monomers[13]/C1
	+ $bond:bb14 @bond:MonomerTypes/bb $atom:monomers[13]/C2 $atom:monomers[14]/C1
	+ $bond:bb15 @bond:MonomerTypes/bb $atom:monomers[14]/C2 $atom:monomers[15]/C1
	+ $bond:bb16 @bond:MonomerTypes/bb $atom:monomers[15]/C2 $atom:monomers[16]/C1
	+ $bond:bb17 @bond:MonomerTypes/bb $atom:monomers[16]/C2 $atom:monomers[17]/C1
	+ $bond:bb18 @bond:MonomerTypes/bb $atom:monomers[17]/C2 $atom:monomers[18]/C1
	+ $bond:bb19 @bond:MonomerTypes/bb $atom:monomers[18]/C2 $atom:monomers[19]/C1
	+ $bond:bb20 @bond:MonomerTypes/bb $atom:monomers[19]/C2 $atom:monomers[20]/C1
	+ $bond:bb21 @bond:MonomerTypes/bb $atom:monomers[20]/C2 $atom:monomers[21]/C1
	+ $bond:bb22 @bond:MonomerTypes/bb $atom:monomers[21]/C2 $atom:monomers[22]/C1
	+ $bond:bb23 @bond:MonomerTypes/bb $atom:monomers[22]/C2 $atom:monomers[23]/C1
	+ $bond:bb24 @bond:MonomerTypes/bb $atom:monomers[23]/C2 $atom:monomers[24]/C1
	+ $bond:bb25 @bond:MonomerTypes/bb $atom:monomers[24]/C2 $atom:monomers[25]/C1
	+ $bond:bb26 @bond:MonomerTypes/bb $atom:monomers[25]/C2 $atom:monomers[26]/C1
	+ $bond:bb27 @bond:MonomerTypes/bb $atom:monomers[26]/C2 $atom:monomers[27]/C1
	+ $bond:bb28 @bond:MonomerTypes/bb $atom:monomers[27]/C2 $atom:monomers[28]/C1
	+ $bond:bb29 @bond:MonomerTypes/bb $atom:monomers[28]/C2 $atom:monomers[29]/C1
	+ $bond:bb30 @bond:MonomerTypes/bb $atom:monomers[29]/C2 $atom:monomers[30]/C1
	+ $bond:bb31 @bond:MonomerTypes/bb $atom:monomers[30]/C2 $atom:monomers[31]/C1
	+ $bond:bb32 @bond:MonomerTypes/bb $atom:monomers[31]/C2 $atom:monomers[32]/C1
	+ $bond:bb33 @bond:MonomerTypes/bb $atom:monomers[32]/C2 $atom:monomers[33]/C1
	+ $bond:bb34 @bond:MonomerTypes/bb $atom:monomers[33]/C2 $atom:monomers[34]/C1
	+ $bond:bb35 @bond:MonomerTypes/bb $atom:monomers[34]/C2 $atom:monomers[35]/C1
	+ $bond:bb36 @bond:MonomerTypes/bb $atom:monomers[35]/C2 $atom:monomers[36]/C1
	+ $bond:bb37 @bond:MonomerTypes/bb $atom:monomers[36]/C2 $atom:monomers[37]/C1
	+ $bond:bb38 @bond:MonomerTypes/bb $atom:monomers[37]/C2 $atom:monomers[38]/C1
	+ $bond:bb39 @bond:MonomerTypes/bb $atom:monomers[38]/C2 $atom:monomers[39]/C1
	+ $bond:bb40 @bond:MonomerTypes/bb $atom:monomers[39]/C2 $atom:monomers[40]/C1
	+ $bond:bb41 @bond:MonomerTypes/bb $atom:monomers[40]/C2 $atom:monomers[41]/C1
	+ $bond:bb42 @bond:MonomerTypes/bb $atom:monomers[41]/C2 $atom:monomers[42]/C1
	+ $bond:bb43 @bond:MonomerTypes/bb $atom:monomers[42]/C2 $atom:monomers[43]/C1
	+ $bond:bb44 @bond:MonomerTypes/bb $atom:monomers[43]/C2 $atom:monomers[44]/C1
	+ $bond:bb45 @bond:MonomerTypes/bb $atom:monomers[44]/C2 $atom:monomers[45]/C1
	+ $bond:bb46 @bond:MonomerTypes/bb $atom:monomers[45]/C2 $atom:monomers[46]/C1
	+ $bond:bb47 @bond:MonomerTypes/bb $atom:monomers[46]/C2 $atom:monomers[47]/C1
	+ $bond:bb48 @bond:MonomerTypes/bb $atom:monomers[47]/C2 $atom:monomers[48]/C1
	+ $bond:bb49 @bond:MonomerTypes/bb $atom:monomers[48]/C2 $atom:monomers[49]/C1
	+ $bond:bb50 @bond:MonomerTypes/bb $atom:monomers[49]/C2 $atom:monomers[50]/C1
	+ $bond:bb51 @bond:MonomerTypes/bb $atom:monomers[50]/C2 $atom:monomers[51]/C1
	+ $bond:bb52 @bond:MonomerTypes/bb $atom:monomers[51]/C2 $atom:monomers[52]/C1
	+ $bond:bb53 @bond:MonomerTypes/bb $atom:monomers[52]/C2 $atom:monomers[53]/C1
	+ $bond:bb54 @bond:MonomerTypes/bb $atom:monomers[53]/C2 $atom:monomers[54]/C1
	+ $bond:bb55 @bond:MonomerTypes/bb $atom:monomers[54]/C2 $atom:monomers[55]/C1
	+ $bond:bb56 @bond:MonomerTypes/bb $atom:monomers[55]/C2 $atom:monomers[56]/C1
	+ $bond:bb57 @bond:MonomerTypes/bb $atom:monomers[56]/C2 $atom:monomers[57]/C1
	+ $bond:bb58 @bond:MonomerTypes/bb $atom:monomers[57]/C2 $atom:monomers[58]/C1
	+ $bond:bb59 @bond:MonomerTypes/bb $atom:monomers[58]/C2 $atom:monomers[59]/C1
	+ $bond:bb60 @bond:MonomerTypes/bb $atom:monomers[59]/C2 $atom:monomers[60]/C1
	+ $bond:bb61 @bond:MonomerTypes/bb $atom:monomers[60]/C2 $atom:monomers[61]/C1
	+ $bond:bb62 @bond:MonomerTypes/bb $atom:monomers[61]/C2 $atom:monomers[62]/C1
	+ $bond:bb63 @bond:MonomerTypes/bb $atom:monomers[62]/C2 $atom:monomers[63]/C1
	+ $bond:bb64 @bond:MonomerTypes/bb $atom:monomers[63]/C2 $atom:monomers[64]/C1
	+ $bond:bb65 @bond:MonomerTypes/bb $atom:monomers[64]/C2 $atom:monomers[65]/C1
	+ $bond:bb66 @bond:MonomerTypes/bb $atom:monomers[65]/C2 $atom:monomers[66]/C1
	+ $bond:bb67 @bond:MonomerTypes/bb $atom:monomers[66]/C2 $atom:monomers[67]/C1
	+ $bond:bb68 @bond:MonomerTypes/bb $atom:monomers[67]/C2 $atom:monomers[68]/C1
	+ $bond:bb69 @bond:MonomerTypes/bb $atom:monomers[68]/C2 $atom:monomers[69]/C1
	+ $bond:bb70 @bond:MonomerTypes/bb $atom:monomers[69]/C2 $atom:monomers[70]/C1
	+ $bond:bb71 @bond:MonomerTypes/bb $atom:monomers[70]/C2 $atom:monomers[71]/C1
	+ $bond:bb72 @bond:MonomerTypes/bb $atom:monomers[71]/C2 $atom:monomers[72]/C1
	+ $bond:bb73 @bond:MonomerTypes/bb $atom:monomers[72]/C2 $atom:monomers[73]/C1
	+ $bond:bb74 @bond:MonomerTypes/bb $atom:monomers[73]/C2 $atom:monomers[74]/C1
	+ $bond:bb75 @bond:MonomerTypes/bb $atom:monomers[74]/C2 $atom:monomers[75]/C1
	+ $bond:bb76 @bond:MonomerTypes/bb $atom:monomers[75]/C2 $atom:monomers[76]/C1
	+ $bond:bb77 @bond:MonomerTypes/bb $atom:monomers[76]/C2 $atom:monomers[77]/C1
	+ $bond:bb78 @bond:MonomerTypes/bb $atom:monomers[77]/C2 $atom:monomers[78]/C1
	+ $bond:bb79 @bond:MonomerTypes/bb $atom:monomers[78]/C2 $atom:monomers[79]/C1
	+ $bond:bb80 @bond:MonomerTypes/bb $atom:monomers[79]/C2 $atom:monomers[80]/C1
	+ $bond:bb81 @bond:MonomerTypes/bb $atom:monomers[80]/C2 $atom:monomers[81]/C1
	+ $bond:bb82 @bond:MonomerTypes/bb $atom:monomers[81]/C2 $atom:monomers[82]/C1
	+ $bond:bb83 @bond:MonomerTypes/bb $atom:monomers[82]/C2 $atom:monomers[83]/C1
	+ $bond:bb84 @bond:MonomerTypes/bb $atom:monomers[83]/C2 $atom:monomers[84]/C1
	+ $bond:bb85 @bond:MonomerTypes/bb $atom:monomers[84]/C2 $atom:monomers[85]/C1
	+ $bond:bb86 @bond:MonomerTypes/bb $atom:monomers[85]/C2 $atom:monomers[86]/C1
	+ $bond:bb87 @bond:MonomerTypes/bb $atom:monomers[86]/C2 $atom:monomers[87]/C1
	+ $bond:bb88 @bond:MonomerTypes/bb $atom:monomers[87]/C2 $atom:monomers[88]/C1
	+ $bond:bb89 @bond:MonomerTypes/bb $atom:monomers[88]/C2 $atom:monomers[89]/C1
	+ $bond:bb90 @bond:MonomerTypes/bb $atom:monomers[89]/C2 $atom:monomers[90]/C1
	+ $bond:bb91 @bond:MonomerTypes/bb $atom:monomers[90]/C2 $atom:monomers[91]/C1
	+ $bond:bb92 @bond:MonomerTypes/bb $atom:monomers[91]/C2 $atom:monomers[92]/C1
	+ $bond:bb93 @bond:MonomerTypes/bb $atom:monomers[92]/C2 $atom:monomers[93]/C1
	+ $bond:bb94 @bond:MonomerTypes/bb $atom:monomers[93]/C2 $atom:monomers[94]/C1
	+ $bond:bb95 @bond:MonomerTypes/bb $atom:monomers[94]/C2 $atom:monomers[95]/C1
	+ $bond:bb96 @bond:MonomerTypes/bb $atom:monomers[95]/C2 $atom:monomers[96]/C1
	+ $bond:bb97 @bond:MonomerTypes/bb $atom:monomers[96]/C2 $atom:monomers[97]/C1
	+ $bond:bb98 @bond:MonomerTypes/bb $atom:monomers[97]/C2 $atom:monomers[98]/C1
	+ $bond:bb99 @bond:MonomerTypes/bb $atom:monomers[98]/C2 $atom:monomers[99]/C1
	+ $bond:bb100 @bond:MonomerTypes/bb $atom:monomers[99]/C2 $atom:monomers[100]/C1
	+ $bond:bb101 @bond:MonomerTypes/bb $atom:monomers[100]/C2 $atom:monomers[101]/C1
	+ $bond:bb102 @bond:MonomerTypes/bb $atom:monomers[101]/C2 $atom:monomers[102]/C1
	+ $bond:bb103 @bond:MonomerTypes/bb $atom:monomers[102]/C2 $atom:monomers[103]/C1
	+ $bond:bb104 @bond:MonomerTypes/bb $atom:monomers[103]/C2 $atom:monomers[104]/C1
	+ $bond:bb105 @bond:MonomerTypes/bb $atom:monomers[104]/C2 $atom:monomers[105]/C1
	+ $bond:bb106 @bond:MonomerTypes/bb $atom:monomers[105]/C2 $atom:monomers[106]/C1
	+ $bond:bb107 @bond:MonomerTypes/bb $atom:monomers[106]/C2 $atom:monomers[107]/C1
	+ $bond:bb108 @bond:MonomerTypes/bb $atom:monomers[107]/C2 $atom:monomers[108]/C1
	+ $bond:bb109 @bond:MonomerTypes/bb $atom:monomers[108]/C2 $atom:monomers[109]/C1
	+ $bond:bb110 @bond:MonomerTypes/bb $atom:monomers[109]/C2 $atom:monomers[110]/C1
	+ $bond:bb111 @bond:MonomerTypes/bb $atom:monomers[110]/C2 $atom:monomers[111]/C1
	+ $bond:bb112 @bond:MonomerTypes/bb $atom:monomers[111]/C2 $atom:monomers[112]/C1
	+ $bond:bb113 @bond:MonomerTypes/bb $atom:monomers[112]/C2 $atom:monomers[113]/C1
	+ $bond:bb114 @bond:MonomerTypes/bb $atom:monomers[113]/C2 $atom:monomers[114]/C1
	+ $bond:bb115 @bond:MonomerTypes/bb $atom:monomers[114]/C2 $atom:monomers[115]/C1
	+ $bond:bb116 @bond:MonomerTypes/bb $atom:monomers[115]/C2 $atom:monomers[116]/C1
	+ $bond:bb117 @bond:MonomerTypes/bb $atom:monomers[116]/C2 $atom:monomers[117]/C1
	+ $bond:bb118 @bond:MonomerTypes/bb $atom:monomers[117]/C2 $atom:monomers[118]/C1
	+ $bond:bb119 @bond:MonomerTypes/bb $atom:monomers[118]/C2 $atom:monomers[119]/C1
	+ $bond:bb120 @bond:MonomerTypes/bb $atom:monomers[119]/C2 $atom:monomers[120]/C1
	+ $bond:bb121 @bond:MonomerTypes/bb $atom:monomers[120]/C2 $atom:monomers[121]/C1
	+ $bond:bb122 @bond:MonomerTypes/bb $atom:monomers[121]/C2 $atom:monomers[122]/C1
	+ $bond:bb123 @bond:MonomerTypes/bb $atom:monomers[122]/C2 $atom:monomers[123]/C1
	+ $bond:bb124 @bond:MonomerTypes/bb $atom:monomers[123]/C2 $atom:monomers[124]/C1
	+ $bond:bb125 @bond:MonomerTypes/bb $atom:monomers[124]/C2 $atom:monomers[125]/C1
	+ $bond:bb126 @bond:MonomerTypes/bb $atom:monomers[125]/C2 $atom:monomers[126]/C1
	+ $bond:bb127 @bond:MonomerTypes/bb $atom:monomers[126]/C2 $atom:monomers[127]/C1
	+ $bond:bb128 @bond:MonomerTypes/bb $atom:monomers[127]/C2 $atom:monomers[128]/C1
	+ $bond:bb129 @bond:MonomerTypes/bb $atom:monomers[128]/C2 $atom:monomers[129]/C1
	+ $bond:bb130 @bond:MonomerTypes/bb $atom:monomers[129]/C2 $atom:monomers[130]/C1
	+ $bond:bb131 @bond:MonomerTypes/bb $atom:monomers[130]/C2 $atom:monomers[131]/C1
	+ $bond:bb132 @bond:MonomerTypes/bb $atom:monomers[131]/C2 $atom:monomers[132]/C1
	+ $bond:bb133 @bond:MonomerTypes/bb $atom:monomers[132]/C2 $atom:monomers[133]/C1
	+ $bond:bb134 @bond:MonomerTypes/bb $atom:monomers[133]/C2 $atom:monomers[134]/C1
	+ $bond:bb135 @bond:MonomerTypes/bb $atom:monomers[134]/C2 $atom:monomers[135]/C1
	+ $bond:bb136 @bond:MonomerTypes/bb $atom:monomers[135]/C2 $atom:monomers[136]/C1
	+ $bond:bb137 @bond:MonomerTypes/bb $atom:monomers[136]/C2 $atom:monomers[137]/C1
	+ $bond:bb138 @bond:MonomerTypes/bb $atom:monomers[137]/C2 $atom:monomers[138]/C1
	+ $bond:bb139 @bond:MonomerTypes/bb $atom:monomers[138]/C2 $atom:monomers[139]/C1
	+ $bond:bb140 @bond:MonomerTypes/bb $atom:monomers[139]/C2 $atom:monomers[140]/C1
	+ $bond:bb141 @bond:MonomerTypes/bb $atom:monomers[140]/C2 $atom:monomers[141]/C1
	+ $bond:bb142 @bond:MonomerTypes/bb $atom:monomers[141]/C2 $atom:monomers[142]/C1
	+ $bond:bb143 @bond:MonomerTypes/bb $atom:monomers[142]/C2 $atom:monomers[143]/C1
	+ $bond:bb144 @bond:MonomerTypes/bb $atom:monomers[143]/C2 $atom:monomers[144]/C1
	+ $bond:bb145 @bond:MonomerTypes/bb $atom:monomers[144]/C2 $atom:monomers[145]/C1
	+ $bond:bb146 @bond:MonomerTypes/bb $atom:monomers[145]/C2 $atom:monomers[146]/C1
	+ $bond:bb147 @bond:MonomerTypes/bb $atom:monomers[146]/C2 $atom:monomers[147]/C1
	+ $bond:bb148 @bond:MonomerTypes/bb $atom:monomers[147]/C2 $atom:monomers[148]/C1
	+ $bond:bb149 @bond:MonomerTypes/bb $atom:monomers[148]/C2 $atom:monomers[149]/C1
	+ $bond:bb150 @bond:MonomerTypes/bb $atom:monomers[149]/C2 $atom:monomers[150]/C1
	+ $bond:bb151 @bond:MonomerTypes/bb $atom:monomers[150]/C2 $atom:monomers[151]/C1
	+ $bond:bb152 @bond:MonomerTypes/bb $atom:monomers[151]/C2 $atom:monomers[152]/C1
	+ $bond:bb153 @bond:MonomerTypes/bb $atom:monomers[152]/C2 $atom:monomers[153]/C1
	+ $bond:bb154 @bond:MonomerTypes/bb $atom:monomers[153]/C2 $atom:monomers[154]/C1
	+ $bond:bb155 @bond:MonomerTypes/bb $atom:monomers[154]/C2 $atom:monomers[155]/C1
	+ $bond:bb156 @bond:MonomerTypes/bb $atom:monomers[155]/C2 $atom:monomers[156]/C1
	+ $bond:bb157 @bond:MonomerTypes/bb $atom:monomers[156]/C2 $atom:monomers[157]/C1
	+ $bond:bb158 @bond:MonomerTypes/bb $atom:monomers[157]/C2 $atom:monomers[158]/C1
	+ $bond:bb159 @bond:MonomerTypes/bb $atom:monomers[158]/C2 $atom:monomers[159]/C1
	+ $bond:bb160 @bond:MonomerTypes/bb $atom:monomers[159]/C2 $atom:monomers[160]/C1
	+ $bond:bb161 @bond:MonomerTypes/bb $atom:monomers[160]/C2 $atom:monomers[161]/C1
	+ $bond:bb162 @bond:MonomerTypes/bb $atom:monomers[161]/C2 $atom:monomers[162]/C1
	+ $bond:bb163 @bond:MonomerTypes/bb $atom:monomers[162]/C2 $atom:monomers[163]/C1
	+ $bond:bb164 @bond:MonomerTypes/bb $atom:monomers[163]/C2 $atom:monomers[164]/C1
	+ $bond:bb165 @bond:MonomerTypes/bb $atom:monomers[164]/C2 $atom:monomers[165]/C1
	+ $bond:bb166 @bond:MonomerTypes/bb $atom:monomers[165]/C2 $atom:monomers[166]/C1
	+ $bond:bb167 @bond:MonomerTypes/bb $atom:monomers[166]/C2 $atom:monomers[167]/C1
	+ $bond:bb168 @bond:MonomerTypes/bb $atom:monomers[167]/C2 $atom:monomers[168]/C1
	+ $bond:bb169 @bond:MonomerTypes/bb $atom:monomers[168]/C2 $atom:monomers[169]/C1
	+ $bond:bb170 @bond:MonomerTypes/bb $atom:monomers[169]/C2 $atom:monomers[170]/C1
	+ $bond:bb171 @bond:MonomerTypes/bb $atom:monomers[170]/C2 $atom:monomers[171]/C1
	+ $bond:bb172 @bond:MonomerTypes/bb $atom:monomers[171]/C2 $atom:monomers[172]/C1
	+ $bond:bb173 @bond:MonomerTypes/bb $atom:monomers[172]/C2 $atom:monomers[173]/C1
	+ $bond:bb174 @bond:MonomerTypes/bb $atom:monomers[173]/C2 $atom:monomers[174]/C1
	+ $bond:bb175 @bond:MonomerTypes/bb $atom:monomers[174]/C2 $atom:monomers[175]/C1
	+ $bond:bb176 @bond:MonomerTypes/bb $atom:monomers[175]/C2 $atom:monomers[176]/C1
	+ $bond:bb177 @bond:MonomerTypes/bb $atom:monomers[176]/C2 $atom:monomers[177]/C1
	+ $bond:bb178 @bond:MonomerTypes/bb $atom:monomers[177]/C2 $atom:monomers[178]/C1
	+ $bond:bb179 @bond:MonomerTypes/bb $atom:monomers[178]/C2 $atom:monomers[179]/C1
	+ $bond:bb180 @bond:MonomerTypes/bb $atom:monomers[179]/C2 $atom:monomers[180]/C1
	+ $bond:bb181 @bond:MonomerTypes/bb $atom:monomers[180]/C2 $atom:monomers[181]/C1
	+ $bond:bb182 @bond:MonomerTypes/bb $atom:monomers[181]/C2 $atom:monomers[182]/C1
	+ $bond:bb183 @bond:MonomerTypes/bb $atom:monomers[182]/C2 $atom:monomers[183]/C1
	+ $bond:bb184 @bond:MonomerTypes/bb $atom:monomers[183]/C2 $atom:monomers[184]/C1
	+ $bond:bb185 @bond:MonomerTypes/bb $atom:monomers[184]/C2 $atom:monomers[185]/C1
	+ $bond:bb186 @bond:MonomerTypes/bb $atom:monomers[185]/C2 $atom:monomers[186]/C1
	+ $bond:bb187 @bond:MonomerTypes/bb $atom:monomers[186]/C2 $atom:monomers[187]/C1
	+ $bond:bb188 @bond:MonomerTypes/bb $atom:monomers[187]/C2 $atom:monomers[188]/C1
	+ $bond:bb189 @bond:MonomerTypes/bb $atom:monomers[188]/C2 $atom:monomers[189]/C1
	+ $bond:bb190 @bond:MonomerTypes/bb $atom:monomers[189]/C2 $atom:monomers[190]/C1
	+ $bond:bb191 @bond:MonomerTypes/bb $atom:monomers[190]/C2 $atom:monomers[191]/C1
	+ $bond:bb192 @bond:MonomerTypes/bb $atom:monomers[191]/C2 $atom:monomers[192]/C1
	+ $bond:bb193 @bond:MonomerTypes/bb $atom:monomers[192]/C2 $atom:monomers[193]/C1
	+ $bond:bb194 @bond:MonomerTypes/bb $atom:monomers[193]/C2 $atom:monomers[194]/C1
	+ $bond:bb195 @bond:MonomerTypes/bb $atom:monomers[194]/C2 $atom:monomers[195]/C1
	+ $bond:bb196 @bond:MonomerTypes/bb $atom:monomers[195]/C2 $atom:monomers[196]/C1
	+ $bond:bb197 @bond:MonomerTypes/bb $atom:monomers[196]/C2 $atom:monomers[197]/C1
	+ $bond:bb198 @bond:MonomerTypes/bb $atom:monomers[197]/C2 $atom:monomers[198]/C1
	+ $bond:bb199 @bond:MonomerTypes/bb $atom:monomers[198]/C2 $atom:monomers[199]/C1
	+ }
	+
	+
	+ # These lines of moltemplate script above were generated in python:
	+ #
	+ # for i in range(0,199):
	+ # print('$bond:bb'+str(i+1)+' @bond:MonomerTypes/bb $atom:monomers['
	+ # +str(i)+']/C2 $atom:monomers['+str(i+1)+']/C1')
	+
	+
	+ # Finally, create a molecule ID number for this large polymer object
	+
	+ create_var { $mol }
	+
	+} # Polymer200
	+
	+
	+
	+# Angle, dihedral and improper interactions will be generated
	+# automatically according to the instructions in "monomer.lt"
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..7fced4143
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/moltemplate_files/system.lt
	@@ -0,0 +1,44 @@
	+# LAMMPS supports a large number of force-field styles. We must select
	+# which ones we need. This information belongs in the "In Init" section (and
	+# (you can specify it anywhere in your LT files, multiple times if you like).
	+# If different molecules use different force-field styles, you can use hybrid
	+# styles. (In this example the molecules share the same pair_style.)
	+
	+write_once("In Init") {
	+ units real
	+ atom_style full
	+ bond_style harmonic
	+ angle_style harmonic
	+ dihedral_style opls
	+ pair_style lj/cut 9.0
	+ # If you have charged molecules immersed in a salty implicit
	+ # solvent, you might try something like this this instead:
	+ # pair_style lj/cut/coul/debye 0.1 9.0
	+ pair_modify mix arithmetic
	+ dielectric 80.0
	+ special_bonds lj 0.0 0.0 0.0
	+}
	+
	+
	+write_once("Data Boundary") {
	+ 0.0 840.0 xlo xhi
	+ 0.0 840.0 ylo yhi
	+ 0.0 840.0 zlo zhi
	+}
	+
	+
	+import "polymer.lt"
	+
	+# Create 150 long polymers
	+
	+polymers = new Polymer200.rot(4,0,1,1).move(-360, 0,-360)
	+ [15].move(0, 56, 0).rot(96, 0,1,0)
	+ [10].move(0, 0, 80)
	+
	+
	+
	+
	+
	+# If you only want one polymer, try this instead:
	+# polymer = new Polymer200
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.npt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.npt
	new file mode 100644
	index 000000000..8d8b09afd
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.npt
	@@ -0,0 +1,29 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+read_data system.data
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 1.0
	+dump 1 all custom 2000 traj_npt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 100 # time interval for printing out "thermo" data
	+
	+# ------------------- NPT -----------------------
	+
	+fix fxlan all langevin 500.0 500.0 120 48279
	+fix fxnph all nph iso 900.0 900.0 1000
	+
	+# Temperature = 500 degrees, Pressure = 900 atm
	+
	+run 100000
	diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.nvt
	new file mode 100644
	index 000000000..e58a94675
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/run.in.nvt
	@@ -0,0 +1,31 @@
	+# -- Init Section --
	+
	+include system.in.init
	+
	+# -- Atom Definition Section --
	+
	+#read_data system.data
	+# (You must run the npt simulation first.)
	+read_restart system_after_npt.rst
	+
	+# -- Settings Section --
	+
	+include system.in.settings
	+
	+# -- Run Section --
	+
	+
	+timestep 2.0
	+dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 100 # time interval for printing out "thermo" data
	+
	+fix 1 all nvt temp 500.0 500.0 100.0
	+
	+# Temperature = 500 degrees
	+
	+run 100000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT
	new file mode 100644
	index 000000000..3dda0a7c0
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT
	@@ -0,0 +1,35 @@
	+This is a small version of a carbon-nanotube, water capillary system.
	+It was inspired by this paper:
	+
	+ Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
	+
	+-------- Requirements: -------
	+To run this system at constant pressure, it might help to compile LAMMPS
	+with the optional RIGID package, and use "fix rigid" on the carbon.
	+(The use of fix rigid is controversial.) Running at NVT does not require this.
	+------------------------------
	+
	+Note: To investigate the behavior from that paper, it might be a good
	+ idea to increase the size of the water reservoir, the spacing between
	+ the walls, and the size of the system in the X and Y directions.
	+
	+Note: Explicit carbon-carbon bonds:
	+ In the graphene and nanotube structures, I did not try to connect the
	+ carbon atoms together with bonds. Instead we will hold these structures
	+ rigid by not integrating their equations of motion.
	+ (If you want to simulate movement of the carbon atoms at high
	+ temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields
	+ available for simulating the behaviour of carbon in graphite. I know
	+ that you don't need to specify bonds to use these force fields. I do
	+ not know know if these force fields work for nanotubes or graphene.)
	+
	+Note: Other modeling tools:
	+ If you need explicit bonds between carbon atoms, then you must add them
	+ yourself or use a different tool. Currently (2012-10-20), moltemplate does
	+ not generate bonds automatically. The "Nanotube Builder" and "topotools"
	+ plugins for for VMD can generate a nanotube with bonds in LAMMPS data
	+ format. You can then convert this data file to .LT format using the
	+ ltemplify.py utility and then import it into another .LT file and play
	+ with it later. (In the "cnad-cnt" example, the carbon nanotube was built
	+ using "Nanotube Builder" and topotools, and processed with ltemplify.py)
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh
	new file mode 100755
	index 000000000..acc5fbbaa
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualise.txt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualise.txt
	new file mode 100644
	index 000000000..206db9903
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualise.txt
	@@ -0,0 +1,77 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ To shift the box by a fraction in the x direction (for example)
	+ do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
	+ pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
	+
	+ # Alternately if you have a solute whose atoms are all of type 1,
	+ # then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..64f874dce
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,3195 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 2454 !NATOM
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	+ 1718 1717 1719 1721 1720 1722 1724 1723 1725
	+ 1727 1726 1728 1730 1729 1731 1733 1732 1734
	+ 1736 1735 1737 1739 1738 1740 1742 1741 1743
	+ 1745 1744 1746 1748 1747 1749 1751 1750 1752
	+ 1754 1753 1755 1757 1756 1758 1760 1759 1761
	+ 1763 1762 1764 1766 1765 1767 1769 1768 1770
	+ 1772 1771 1773 1775 1774 1776 1778 1777 1779
	+ 1781 1780 1782 1784 1783 1785 1787 1786 1788
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	+ 1799 1798 1800 1802 1801 1803 1805 1804 1806
	+ 1808 1807 1809 1811 1810 1812 1814 1813 1815
	+ 1817 1816 1818 1820 1819 1821 1823 1822 1824
	+ 1826 1825 1827 1829 1828 1830 1832 1831 1833
	+ 1835 1834 1836 1838 1837 1839 1841 1840 1842
	+ 1844 1843 1845 1847 1846 1848 1850 1849 1851
	+ 1853 1852 1854 1856 1855 1857 1859 1858 1860
	+ 1862 1861 1863 1865 1864 1866 1868 1867 1869
	+ 1871 1870 1872 1874 1873 1875 1877 1876 1878
	+ 1880 1879 1881 1883 1882 1884 1886 1885 1887
	+ 1889 1888 1890 1892 1891 1893 1895 1894 1896
	+ 1898 1897 1899 1901 1900 1902 1904 1903 1905
	+ 1907 1906 1908 1910 1909 1911 1913 1912 1914
	+ 1916 1915 1917 1919 1918 1920 1922 1921 1923
	+ 1925 1924 1926 1928 1927 1929 1931 1930 1932
	+ 1934 1933 1935 1937 1936 1938 1940 1939 1941
	+ 1943 1942 1944 1946 1945 1947 1949 1948 1950
	+ 1952 1951 1953 1955 1954 1956 1958 1957 1959
	+ 1961 1960 1962 1964 1963 1965 1967 1966 1968
	+ 1970 1969 1971 1973 1972 1974 1976 1975 1977
	+ 1979 1978 1980 1982 1981 1983 1985 1984 1986
	+ 1988 1987 1989 1991 1990 1992 1994 1993 1995
	+ 1997 1996 1998 2000 1999 2001 2003 2002 2004
	+ 2006 2005 2007 2009 2008 2010 2012 2011 2013
	+ 2015 2014 2016 2018 2017 2019 2021 2020 2022
	+ 2024 2023 2025 2027 2026 2028 2030 2029 2031
	+ 2033 2032 2034 2036 2035 2037 2039 2038 2040
	+ 2042 2041 2043 2045 2044 2046 2048 2047 2049
	+ 2051 2050 2052 2054 2053 2055 2057 2056 2058
	+ 2060 2059 2061 2063 2062 2064 2066 2065 2067
	+ 2069 2068 2070 2072 2071 2073 2075 2074 2076
	+ 2078 2077 2079 2081 2080 2082 2084 2083 2085
	+ 2087 2086 2088 2090 2089 2091 2093 2092 2094
	+ 2096 2095 2097 2099 2098 2100 2102 2101 2103
	+ 2105 2104 2106 2108 2107 2109 2111 2110 2112
	+ 2114 2113 2115 2117 2116 2118 2120 2119 2121
	+ 2123 2122 2124 2126 2125 2127 2129 2128 2130
	+ 2132 2131 2133 2135 2134 2136 2138 2137 2139
	+ 2141 2140 2142 2144 2143 2145 2147 2146 2148
	+ 2150 2149 2151 2153 2152 2154 2156 2155 2157
	+ 2159 2158 2160 2162 2161 2163 2165 2164 2166
	+ 2168 2167 2169 2171 2170 2172 2174 2173 2175
	+ 2177 2176 2178 2180 2179 2181 2183 2182 2184
	+ 2186 2185 2187 2189 2188 2190 2192 2191 2193
	+ 2195 2194 2196 2198 2197 2199 2201 2200 2202
	+ 2204 2203 2205 2207 2206 2208 2210 2209 2211
	+ 2213 2212 2214 2216 2215 2217 2219 2218 2220
	+ 2222 2221 2223 2225 2224 2226 2228 2227 2229
	+ 2231 2230 2232 2234 2233 2235 2237 2236 2238
	+ 2240 2239 2241 2243 2242 2244 2246 2245 2247
	+ 2249 2248 2250 2252 2251 2253 2255 2254 2256
	+ 2258 2257 2259 2261 2260 2262 2264 2263 2265
	+ 2267 2266 2268 2270 2269 2271 2273 2272 2274
	+ 2276 2275 2277 2279 2278 2280 2282 2281 2283
	+ 2285 2284 2286 2288 2287 2289 2291 2290 2292
	+ 2294 2293 2295 2297 2296 2298 2300 2299 2301
	+ 2303 2302 2304 2306 2305 2307 2309 2308 2310
	+ 2312 2311 2313 2315 2314 2316 2318 2317 2319
	+ 2321 2320 2322 2324 2323 2325 2327 2326 2328
	+ 2330 2329 2331 2333 2332 2334 2336 2335 2337
	+ 2339 2338 2340 2342 2341 2343 2345 2344 2346
	+ 2348 2347 2349 2351 2350 2352 2354 2353 2355
	+ 2357 2356 2358 2360 2359 2361 2363 2362 2364
	+ 2366 2365 2367 2369 2368 2370 2372 2371 2373
	+ 2375 2374 2376 2378 2377 2379 2381 2380 2382
	+ 2384 2383 2385 2387 2386 2388 2390 2389 2391
	+ 2393 2392 2394 2396 2395 2397 2399 2398 2400
	+ 2402 2401 2403 2405 2404 2406 2408 2407 2409
	+ 2411 2410 2412 2414 2413 2415 2417 2416 2418
	+ 2420 2419 2421 2423 2422 2424 2426 2425 2427
	+ 2429 2428 2430 2432 2431 2433 2435 2434 2436
	+ 2438 2437 2439 2441 2440 2442 2444 2443 2445
	+ 2447 2446 2448 2450 2449 2451 2453 2452 2454
	+
	+ 0 !NPHI: dihedrals
	+
	+
	+ 0 !NIMPHI: impropers
	+
	+
	+ 0 !NDON: donors
	+
	+
	+ 0 !NACC: acceptors
	+
	+
	+ 0 !NNB
	+
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/graphene_unit_cell.jpg
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	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg
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	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh
	new file mode 100644
	index 000000000..8b16c87e3
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/README.sh
	@@ -0,0 +1,27 @@
	+# This is a small version of a carbon-nanotube, water capillary system.
	+# It was inspired by this paper:
	+#
	+# Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
	+#
	+# Note: To investigate the behavior from that paper, you would have to increase
	+# the spacing between the two graphene sheets to prevent the water from
	+# making contact with the lower graphene wall.
	+#
	+# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
	+# 2) The "RIGID" LAMMPS package may be needed later
	+# To run this system at constant pressure, it might help to compile LAMMPS with
	+# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
	+#
	+# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment
	+# variable to access it. (See installation instructions.)
	+# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
	+# are not in this directory, but are in the "common" directory.
	+# Set MOLTEMPLATE_PATH to point to the "common" directory.
	+#
	+# -----------------------------------------------------------
	+#
	+# To run moltemplate, use:
	+
	+moltemplate.sh system.lt
	+
	+# This will generate:system.data, system.in, system.in.init, system.in.settings
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt
	new file mode 100644
	index 000000000..6a177c59f
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene.lt
	@@ -0,0 +1,70 @@
	+# You can use the definitions in this file to
	+# create graphene, graphite, or nanotubes.
	+
	+
	+
	+Graphene {
	+
	+ 2AtomCellAlignX {
	+
	+ # The 2AtomCellAlignX "molecule" is a minimal basis cell
	+ # for any hexagonal arrangement of atoms in 2-dimensions.
	+ # The distance between these two atoms is equal to "l", where "l" is
	+ # the length of each side of a hexegon, which I set to 1.420 Angstroms.
	+ #
	+ # l = length of each hexagonal side = 1.42 Angstroms
	+ # L = length of each hexagon = 2*l = 2.84 Angstroms
	+ # W = width of each hexagon = 2lsqrt(3)/2 = 2.4595121467478056 Angstroms
	+ #
	+ # The Lattice-cell vectors for graphene (graphite) are
	+ # (2.4595121467478, 0, 0) (aligned with X axis)
	+ # (1.2297560733739, 2.13, 0) (2.13 = 1.5*l)
	+ # ( 0 1.00, 3.35) (3.35 = distance between layers of
	+ # graphene sheets in graphite.)
	+
	+
	+ # atomID molID atomType charge x y z
	+ write("Data Atoms") {
	+ $atom:C1 $mol:... @atom:../C 0.0 -0.61487803668695 -0.355 0.0
	+ $atom:C2 $mol:... @atom:../C 0.0 0.61487803668695 0.355 0.0
	+ }
	+
	+ } # 2AtomCellAlignX
	+
	+
	+
	+
	+ # Notice that the two atoms in the unit-cell above lie in the XY plane.
	+ # (Their z-coord is zero). It's also handy to have a version of this
	+ # object which lies in the XZ plan, so we make this below.
	+
	+ 2AtomCellAlignXZ = 2AtomCellAlignX.rot(90,1,0,0)
	+
	+
	+
	+
	+ # Define properties of the Carbon-Hydrogen graphene atom
	+ write_once("Data Masses") {
	+ @atom:C 12.0
	+ }
	+
	+ write_once("In Init") {
	+ pair_style hybrid lj/charmm/coul/charmm 9.0 10.0
	+ }
	+
	+ write_once("In Settings") {
	+ # Define a group consisting of only carbon atoms in graphene molecules
	+ group Cgraphene type @atom:C
	+
	+ # i j epsilon sigma
	+ pair_coeff @atom:C @atom:C lj/charmm/coul/charmm 0.068443 3.407
	+
	+ # These Lennard-Jones parameters come from
	+ # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
	+ # Chem Phys Lett, 348:187 (2001)
	+ }
	+
	+} # Graphene
	+
	+
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt
	new file mode 100644
	index 000000000..25aa34103
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/graphene_walls.lt
	@@ -0,0 +1,34 @@
	+import "graphene.lt"
	+
	+# -------------- graphene sheet -----------------
	+
	+# Notes:
	+# Hexagonal lattice with:
	+# l = length of each hexagonal side = 1.42 Angstroms
	+# L = length of each hexagon = 2*l = 2.84 Angstroms
	+# W = width of each hexagon = 2lsqrt(3)/2 = 2.4595121467478 Angstroms
	+
	+Wall {
	+ unitcells = new Graphene/2AtomCellAlignX [14].move(1.2297560733739, 2.13, 0)
	+ [13].move(2.4595121467478, 0, 0)
	+ unitcells[][].move(-24.595121467478, -14.91, 0.000)
	+
	+ # Now cut a hole in the graphene sheet roughly where the nanotube is located
	+ delete unitcells[5][7-8] # delete 2 unit cells (2 atoms each, 4 atoms total)
	+ delete unitcells[6][6-8] # delete 3 unit cells (2 atoms each, 6 atoms total)
	+ delete unitcells[7][5-8] # delete 4 unit cells (2 atoms each, 8 atoms total)
	+ delete unitcells[8][5-7] # delete 3 unit cells (2 atoms each, 6 atoms total)
	+ delete unitcells[9][5-6] # delete 2 unit cells (2 atoms each, 4 atoms total)
	+ # Optional fine tuning: delete a few additional atoms around the edges
	+ delete unitcells[5][6]/C2 # delete a single atom
	+ delete unitcells[6][5]/C2 # delete a single atom
	+ delete unitcells[6][9]/C1 # delete a single atom
	+ delete unitcells[8][4]/C2 # delete a single atom
	+ delete unitcells[8][8]/C1 # delete a single atom
	+ delete unitcells[9][7]/C1 # delete a single atom
	+}
	+
	+# Make two copies of the wall, and place them on either end of the nanotube
	+
	+wall1 = new Wall.move(0, 0, 32.0)
	+wall2 = new Wall.move(0, 0, 58.26)
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt
	new file mode 100644
	index 000000000..2b982b341
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/nanotube.lt
	@@ -0,0 +1,26 @@
	+import "graphene.lt"
	+
	+# ------------------ nanotube ---------------
	+
	+# Now use this to build a simple ("zigzag") nanotube where the long-axis of
	+# each hexagon (of length L=2*l), is aligned with the tube axis (along
	+# the Z direction).
	+# If the cicumference of a "zigzag" nanotube contains N hexagons,
	+# then the radius of the tube, R satisfies Rtan((2pi)/(4*N)) = W/4
	+# --> R = (W/4) / tan((2pi)/(4N)) = 5.457193512764 Angstroms (when N=14)
	+#
	+# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms.
	+
	+
	+nanotube = new Graphene/2AtomCellAlignXZ.move(0, 5.457193512764, 0)
	+ [14].rot(25.7142857,0,0,1) # = 360.0/14
	+ [12].rot(12.8571429,0,0,1).move(0, 0, 2.13)
	+
	+ # Note: The length is 12 hexegons, the circumference
	+ # is 14 hexegons, and 2.13 Angstroms is the distance
	+ # between nearest carbon neighbors multiplied by 1.5.
	+
	+# Move it to the location of the graphene sheet with the hole in it
	+
	+nanotube[][].move(0, 0, 33.42)
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt
	new file mode 100644
	index 000000000..3bb7bca40
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt
	@@ -0,0 +1,52 @@
	+# file "spce.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+
	+SPCE {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "SPCE" water) --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
	+ $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 200.0 1.0
	+ angle_coeff @angle:HOH harmonic 200.0 109.47
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
	+ group spce type @atom:O @atom:H
	+ fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+ }
	+
	+} # end of definition of "SPCE" water molecule type
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..ea1fdfe48
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt
	@@ -0,0 +1,37 @@
	+# This is a small version of a carbon-nanotube, water capillary system. It was
	+# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
	+
	+import "graphene_walls.lt"
	+
	+import "nanotube.lt"
	+
	+import "water_box.lt"
	+
	+
	+# ------------ boundary conditions ------------
	+
	+write_once("Data Boundary") {
	+ -15.98682895386 15.98682895386 xlo xhi
	+ -14.91 14.91 ylo yhi
	+ 0.0 80.00 zlo zhi
	+}
	+
	+# ---------------------------------------------
	+
	+
	+
	+write_once("In Init") {
	+ # -- override any earlier pair_style settings: --
	+ pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 &
	+ lj/charmm/coul/charmm 9.0 10.0
	+}
	+
	+
	+write_once("In Settings") {
	+ # --- We must eventually specify the interactions between the atoms ---
	+ # --- in different molecule types (graphene-water interactions). ---
	+ # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
	+
	+ pair_coeff @atom:Graphene/C @atom:SPCE/O lj/charmm/coul/long 0.114 3.28
	+ pair_coeff @atom:Graphene/C @atom:SPCE/H lj/charmm/coul/long 0.0 3.28
	+}
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt
	new file mode 100644
	index 000000000..73553da11
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt
	@@ -0,0 +1,19 @@
	+import "spce.lt"
	+
	+# --------------- water ------------------
	+
	+# Create a rectangular box of water
	+wat = new SPCE [9].move(3.5526287, 0, 0 )
	+ [9].move(1.77631435, 3.3133, 0 )
	+ [6].move( 0, 0, 3.45)
	+
	+# Optional: Center the water box at the origin. (Not really necessary.)
	+
	+wat[][][*].move(-23.9802437, -14.90985, 11.47)
	+
	+# --------------- Note: -----------------
	+# The spacing between water molecules does not matter much as long as it is
	+# reasonable. (I adjusted the spacing try to insure that the waters are spread
	+# uniformly throughout the box. We do not want bubles to form if there are
	+# gaps near the XY periodic boundaries.) We will have to equilibrate it later.
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt
	new file mode 100644
	index 000000000..ff9fe17cc
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt
	@@ -0,0 +1,66 @@
	+# Requirements:
	+# To run this system at constant pressure, it might help to compile LAMMPS with
	+# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
	+# The use of fix rigid is controversial. This method is demonstrated below.
	+
	+# ------------------------------- Initialization Section --------------------
	+
	+include system.in.init
	+
	+# ------------------------------- Atom Definition Section -------------------
	+
	+read_data system.data
	+
	+# ------------------------------- Settings Section --------------------------
	+
	+include system.in.settings
	+
	+# ------------------------------- Run Section -------------------------------
	+
	+
	+timestep 1.0
	+dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 1000 # time interval for printing out "thermo" data
	+
	+
	+velocity Cgraphene zero angular
	+velocity Cgraphene zero linear
	+# (I'm not sure if the two lines above are necessary, but they don't hurt.)
	+
	+# This next line is somewhat controversial. Feel free to delete this next line
	+
	+fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
	+
	+#(Neither Trung or Steve Plimpton use fix rigid for immobilizing objects, but
	+# I noticed that at NPT, it does a better job of maintaining the correct volume)
	+
	+# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the
	+# forces between immobilized atoms.
	+neigh_modify exclude group Cgraphene Cgraphene
	+
	+
	+# ------------------- NPT -----------------------
	+
	+# Only the Cgraphene atoms are immobile.
	+
	+group mobile subtract all Cgraphene
	+
	+# The next two lines recalculate the temperature
	+# using only the mobile degrees of freedom:
	+
	+compute tempMobile mobile temp
	+compute pressMobile all pressure tempMobile
	+
	+thermo_style custom step c_tempMobile c_pressMobile temp press vol
	+
	+# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction
	+
	+fix fMoveStuff mobile npt temp 300 300 100 z 100 100 1000.0 dilate mobile
	+
	+fix_modify fMoveStuff temp tempMobile
	+
	+run 100000
	+
	+write_restart system_after_npt.rst
	diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt
	new file mode 100644
	index 000000000..d4c767869
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt
	@@ -0,0 +1,47 @@
	+# ----------------------------- Initialization Section --------------------
	+
	+include system.in.init
	+
	+# ----------------------------- Atom Definition Section -------------------
	+
	+read_data system.data
	+
	+# ----------------------------- Settings Section --------------------------
	+
	+include system.in.settings
	+
	+# ----------------------------- Run Section -------------------------------
	+
	+timestep 1.0
	+dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+
	+thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed
	+thermo 2500 # time interval for printing out "thermo" data
	+
	+
	+# Optional: Improve efficiency by omitting the calcuation of interactions
	+# between immobile atoms. (Note: This is not optional under NPT conditions.)
	+neigh_modify exclude group Cgraphene Cgraphene
	+
	+# Only the Cgraphene atoms are immobile.
	+group mobile subtract all Cgraphene
	+
	+# The next two lines recalculate the temperature
	+# using only the mobile degrees of freedom:
	+
	+compute tempMobile mobile temp
	+compute pressMobile all pressure tempMobile
	+
	+# Integrate the equations of motion:
	+fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
	+fix_modify fMoveStuff temp tempMobile
	+
	+# Alternately, here's how to use fix langevin
	+# fix fMoveStuff mobile nve
	+# fix fLangevin mobile langevin 300.0 300.0 120 48279
	+
	+restart 1000000 restart_nvt
	+run 10000000
	+
	+write_restart system_after_nvt.rst
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
	new file mode 100644
	index 000000000..0e58ef44c
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT
	@@ -0,0 +1,10 @@
	+This is a simple system of 260 water molecules.
	+
	+In this example, the coordinates of the atoms are read from a PDB file
	+instead of being specified manually (as well as the boundary information).
	+
	+The PDB file was generated by the useful "solvate" utility which comes with VMD.
	+(To generate this file yourself, run VMD, click on the "Extensions" menu,
	+and select Modeling-->Add Solvation Box.
	+In this example, I made a box whose x,y,z dimensions were 16,24,24.)
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
	new file mode 100755
	index 000000000..bf2be9f95
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
	@@ -0,0 +1,31 @@
	+# You would probably run lammps this way:
	+#
	+# lmp_ubuntu -i run.in.nvt
	+
	+# The "run.in.nvt" file is a LAMMPS input scripts which refers
	+# to the input scripts & data files you created earlier when you ran moltemplate
	+# system.in.init, system.in.settings, system.data
	+
	+
	+
	+# -----------------------------------
	+
	+
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize
	+"$LAMMPS_COMMAND" -i run.in.npt # pressure equilibration
	+"$LAMMPS_COMMAND" -i run.in.nvt # production run
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
	new file mode 100755
	index 000000000..5d2be2133
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
	@@ -0,0 +1,32 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+cd moltemplate_files/ # (The .lt input files are in this directory)
	+
	+ moltemplate.sh -pdb solvate.pdb system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	+
	+
	+#
	+#This will prepare LAMMPS input files for a box of water
	+#(In this example, we are using the "SPC/E" water model.)
	+#The number of water molecules in the "wat = new SPCE [260]" command
	+#must equal the number of water molecules in the PDB file.
	+#
	+#Coordinates and boundary-box information is read from the .pdb file.
	+#
	+#You can also specify this information directly in the ttree file.
	+#See the comments section in "system.lt" for details.
	+#
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
	new file mode 100644
	index 000000000..8063d535f
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
	@@ -0,0 +1,64 @@
	+ ------- Instructions to view a trajectory in VMD --------
	+
	+ ------- Disclaimer -------
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+ (Note, at this point the image shown in the VMD graphics window may
	+ not appear correct or incomplete. The coordinates of the atoms may
	+ overlap if you asked moltemplate.sh to load your coordinates from
	+ a PDB or XYZ file.
	+ However, later after you have run a simulation, the trajectories
	+ should appear reasonably correct when you load them in VMD using
	+ the PSF file you just generated.)
	+
	+
	+Later, to Load a trajectory in VMD:
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it
	+
	+----- Wrap the coordinates to the unit cell
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Enter:
	+
	+ DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
	+ LOOKUP "pbctools" FOR DETAILS.
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ # If you have a solute of type 1, then use this:
	+ #pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+"1" corresponds to the "O" atom type
	+"2" corresponds to the "H" atom type
	+
	+3) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types:
	+
	+sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf
	+
	+(If you do this, I guess that you might have to use
	+ "type=O" and "type=H" in step 2 above.)
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..8ebdc4dc8
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,1124 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 780 !NATOM
	+ 1 1 1 1 -0.847600 15.9994 0
	+ 2 1 2 2 0.423800 1.0080 0
	+ 3 1 2 2 0.423800 1.0080 0
	+ 4 2 1 1 -0.847600 15.9994 0
	+ 5 2 2 2 0.423800 1.0080 0
	+ 6 2 2 2 0.423800 1.0080 0
	+ 7 3 1 1 -0.847600 15.9994 0
	+ 8 3 2 2 0.423800 1.0080 0
	+ 9 3 2 2 0.423800 1.0080 0
	+ 10 4 1 1 -0.847600 15.9994 0
	+ 11 4 2 2 0.423800 1.0080 0
	+ 12 4 2 2 0.423800 1.0080 0
	+ 13 5 1 1 -0.847600 15.9994 0
	+ 14 5 2 2 0.423800 1.0080 0
	+ 15 5 2 2 0.423800 1.0080 0
	+ 16 6 1 1 -0.847600 15.9994 0
	+ 17 6 2 2 0.423800 1.0080 0
	+ 18 6 2 2 0.423800 1.0080 0
	+ 19 7 1 1 -0.847600 15.9994 0
	+ 20 7 2 2 0.423800 1.0080 0
	+ 21 7 2 2 0.423800 1.0080 0
	+ 22 8 1 1 -0.847600 15.9994 0
	+ 23 8 2 2 0.423800 1.0080 0
	+ 24 8 2 2 0.423800 1.0080 0
	+ 25 9 1 1 -0.847600 15.9994 0
	+ 26 9 2 2 0.423800 1.0080 0
	+ 27 9 2 2 0.423800 1.0080 0
	+ 28 10 1 1 -0.847600 15.9994 0
	+ 29 10 2 2 0.423800 1.0080 0
	+ 30 10 2 2 0.423800 1.0080 0
	+ 31 11 1 1 -0.847600 15.9994 0
	+ 32 11 2 2 0.423800 1.0080 0
	+ 33 11 2 2 0.423800 1.0080 0
	+ 34 12 1 1 -0.847600 15.9994 0
	+ 35 12 2 2 0.423800 1.0080 0
	+ 36 12 2 2 0.423800 1.0080 0
	+ 37 13 1 1 -0.847600 15.9994 0
	+ 38 13 2 2 0.423800 1.0080 0
	+ 39 13 2 2 0.423800 1.0080 0
	+ 40 14 1 1 -0.847600 15.9994 0
	+ 41 14 2 2 0.423800 1.0080 0
	+ 42 14 2 2 0.423800 1.0080 0
	+ 43 15 1 1 -0.847600 15.9994 0
	+ 44 15 2 2 0.423800 1.0080 0
	+ 45 15 2 2 0.423800 1.0080 0
	+ 46 16 1 1 -0.847600 15.9994 0
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	+ 48 16 2 2 0.423800 1.0080 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
	new file mode 100755
	index 000000000..4ebc7b17a
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
	@@ -0,0 +1,11 @@
	+
	+# Run moltemplate this way:
	+
	+moltemplate.sh -pdb solvate.pdb system.lt
	+
	+
	+# The PDB file was generated by the "solvate" utility which comes with VMD.
	+# (To generate this file yourself, run VMD, click on the "Extensions" menu,
	+# and select Modeling-->Add Solvation Box.
	+# In this example, I made a box whose x,y,z dimensions were 16,24,24.)
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
	new file mode 100644
	index 000000000..0ed5103cb
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
	@@ -0,0 +1,782 @@
	+CRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1
	+ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O
	+ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H
	+ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H
	+ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O
	+ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H
	+ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H
	+ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O
	+ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H
	+ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H
	+ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O
	+ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H
	+ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H
	+ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O
	+ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H
	+ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H
	+ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O
	+ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H
	+ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H
	+ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O
	+ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H
	+ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H
	+ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O
	+ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H
	+ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H
	+ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O
	+ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H
	+ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H
	+ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O
	+ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H
	+ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H
	+ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O
	+ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H
	+ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H
	+ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O
	+ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H
	+ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H
	+ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O
	+ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H
	+ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H
	+ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O
	+ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H
	+ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H
	+ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O
	+ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H
	+ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H
	+ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O
	+ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H
	+ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H
	+ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O
	+ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H
	+ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H
	+ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O
	+ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H
	+ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H
	+ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O
	+ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H
	+ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H
	+ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O
	+ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H
	+ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H
	+ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O
	+ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H
	+ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H
	+ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O
	+ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H
	+ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H
	+ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O
	+ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H
	+ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H
	+ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O
	+ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H
	+ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H
	+ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O
	+ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H
	+ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H
	+ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O
	+ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H
	+ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H
	+ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O
	+ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H
	+ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H
	+ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O
	+ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H
	+ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H
	+ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O
	+ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H
	+ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H
	+ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O
	+ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H
	+ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H
	+ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O
	+ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H
	+ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H
	+ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O
	+ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H
	+ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H
	+ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O
	+ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H
	+ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H
	+ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O
	+ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H
	+ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H
	+ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O
	+ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H
	+ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H
	+ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O
	+ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H
	+ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H
	+ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O
	+ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H
	+ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H
	+ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O
	+ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H
	+ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H
	+ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O
	+ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H
	+ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H
	+ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O
	+ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H
	+ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H
	+ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O
	+ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H
	+ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H
	+ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O
	+ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H
	+ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H
	+ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O
	+ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H
	+ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H
	+ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O
	+ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H
	+ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H
	+ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O
	+ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H
	+ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H
	+ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O
	+ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H
	+ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H
	+ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O
	+ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H
	+ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H
	+ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O
	+ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H
	+ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H
	+ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O
	+ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H
	+ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H
	+ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O
	+ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H
	+ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H
	+ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O
	+ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H
	+ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H
	+ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O
	+ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H
	+ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H
	+ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O
	+ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H
	+ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H
	+ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O
	+ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H
	+ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H
	+ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O
	+ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H
	+ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H
	+ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O
	+ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H
	+ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H
	+ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O
	+ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H
	+ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H
	+ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O
	+ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H
	+ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H
	+ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O
	+ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H
	+ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H
	+ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O
	+ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H
	+ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H
	+ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O
	+ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H
	+ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H
	+ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O
	+ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H
	+ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H
	+ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O
	+ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H
	+ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H
	+ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O
	+ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H
	+ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H
	+ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O
	+ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H
	+ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H
	+ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O
	+ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H
	+ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H
	+ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O
	+ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H
	+ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H
	+ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O
	+ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H
	+ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H
	+ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O
	+ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H
	+ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H
	+ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O
	+ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H
	+ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H
	+ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O
	+ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H
	+ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H
	+ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O
	+ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H
	+ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H
	+ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O
	+ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H
	+ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H
	+ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O
	+ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H
	+ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H
	+ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O
	+ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H
	+ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H
	+ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O
	+ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H
	+ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H
	+ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O
	+ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H
	+ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H
	+ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O
	+ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H
	+ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H
	+ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O
	+ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H
	+ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H
	+ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O
	+ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H
	+ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H
	+ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O
	+ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H
	+ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H
	+ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O
	+ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H
	+ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H
	+ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O
	+ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H
	+ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H
	+ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O
	+ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H
	+ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H
	+ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O
	+ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H
	+ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H
	+ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O
	+ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H
	+ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H
	+ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O
	+ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H
	+ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H
	+ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O
	+ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H
	+ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H
	+ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O
	+ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H
	+ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H
	+ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O
	+ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H
	+ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H
	+ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O
	+ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H
	+ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H
	+ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O
	+ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H
	+ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H
	+ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O
	+ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H
	+ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H
	+ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O
	+ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H
	+ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H
	+ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O
	+ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H
	+ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H
	+ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O
	+ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H
	+ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H
	+ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O
	+ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H
	+ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H
	+ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O
	+ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H
	+ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H
	+ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O
	+ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H
	+ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H
	+ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O
	+ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H
	+ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H
	+ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O
	+ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H
	+ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H
	+ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O
	+ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H
	+ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H
	+ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O
	+ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H
	+ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H
	+ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O
	+ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H
	+ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H
	+ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O
	+ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H
	+ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H
	+ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O
	+ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H
	+ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H
	+ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O
	+ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H
	+ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H
	+ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O
	+ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H
	+ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H
	+ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O
	+ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H
	+ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H
	+ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O
	+ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H
	+ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H
	+ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O
	+ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H
	+ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H
	+ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O
	+ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H
	+ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H
	+ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O
	+ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H
	+ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H
	+ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O
	+ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H
	+ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H
	+ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O
	+ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H
	+ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H
	+ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O
	+ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H
	+ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H
	+ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O
	+ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H
	+ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H
	+ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O
	+ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H
	+ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H
	+ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O
	+ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H
	+ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H
	+ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O
	+ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H
	+ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H
	+ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O
	+ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H
	+ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H
	+ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O
	+ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H
	+ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H
	+ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O
	+ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H
	+ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H
	+ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O
	+ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H
	+ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H
	+ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O
	+ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H
	+ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H
	+ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O
	+ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H
	+ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H
	+ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O
	+ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H
	+ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H
	+ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O
	+ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H
	+ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H
	+ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O
	+ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H
	+ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H
	+ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O
	+ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H
	+ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H
	+ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O
	+ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H
	+ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H
	+ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O
	+ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H
	+ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H
	+ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O
	+ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H
	+ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H
	+ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O
	+ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H
	+ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H
	+ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O
	+ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H
	+ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H
	+ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O
	+ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H
	+ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H
	+ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O
	+ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H
	+ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H
	+ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O
	+ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H
	+ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H
	+ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O
	+ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H
	+ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H
	+ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O
	+ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H
	+ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H
	+ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O
	+ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H
	+ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H
	+ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O
	+ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H
	+ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H
	+ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O
	+ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H
	+ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H
	+ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O
	+ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H
	+ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H
	+ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O
	+ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H
	+ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H
	+ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O
	+ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H
	+ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H
	+ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O
	+ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H
	+ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H
	+ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O
	+ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H
	+ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H
	+ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O
	+ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H
	+ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H
	+ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O
	+ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H
	+ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H
	+ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O
	+ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H
	+ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H
	+ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O
	+ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H
	+ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H
	+ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O
	+ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H
	+ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H
	+ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O
	+ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H
	+ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H
	+ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O
	+ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H
	+ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H
	+ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O
	+ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H
	+ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H
	+ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O
	+ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H
	+ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H
	+ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O
	+ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H
	+ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H
	+ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O
	+ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H
	+ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H
	+ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O
	+ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H
	+ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H
	+ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O
	+ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H
	+ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H
	+ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O
	+ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H
	+ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H
	+ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O
	+ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H
	+ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H
	+ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O
	+ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H
	+ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H
	+ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O
	+ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H
	+ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H
	+ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O
	+ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H
	+ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H
	+ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O
	+ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H
	+ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H
	+ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O
	+ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H
	+ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H
	+ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O
	+ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H
	+ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H
	+ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O
	+ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H
	+ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H
	+ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O
	+ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H
	+ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H
	+ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O
	+ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H
	+ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H
	+ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O
	+ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H
	+ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H
	+ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O
	+ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H
	+ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H
	+ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O
	+ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H
	+ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H
	+ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O
	+ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H
	+ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H
	+ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O
	+ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H
	+ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H
	+ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O
	+ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H
	+ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H
	+ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O
	+ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H
	+ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H
	+ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O
	+ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H
	+ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H
	+ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O
	+ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H
	+ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H
	+ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O
	+ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H
	+ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H
	+ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O
	+ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H
	+ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H
	+ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O
	+ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H
	+ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H
	+ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O
	+ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H
	+ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H
	+ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O
	+ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H
	+ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H
	+ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O
	+ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H
	+ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H
	+ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O
	+ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H
	+ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H
	+ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O
	+ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H
	+ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H
	+ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O
	+ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H
	+ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H
	+ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O
	+ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H
	+ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H
	+ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O
	+ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H
	+ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H
	+ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O
	+ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H
	+ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H
	+ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O
	+ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H
	+ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H
	+ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O
	+ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H
	+ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H
	+ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O
	+ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H
	+ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H
	+ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O
	+ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H
	+ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H
	+ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O
	+ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H
	+ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H
	+ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O
	+ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H
	+ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H
	+ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O
	+ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H
	+ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H
	+ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O
	+ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H
	+ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H
	+ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O
	+ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H
	+ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H
	+ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O
	+ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H
	+ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H
	+ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O
	+ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H
	+ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H
	+ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O
	+ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H
	+ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H
	+ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O
	+ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H
	+ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H
	+ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O
	+ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H
	+ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H
	+ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O
	+ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H
	+ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H
	+ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O
	+ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H
	+ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H
	+ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O
	+ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H
	+ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H
	+ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O
	+ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H
	+ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H
	+ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O
	+ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H
	+ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H
	+ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O
	+ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H
	+ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H
	+ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O
	+ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H
	+ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H
	+ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O
	+ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H
	+ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H
	+ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O
	+ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H
	+ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H
	+ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O
	+ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H
	+ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H
	+ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O
	+ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H
	+ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H
	+ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O
	+ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H
	+ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H
	+ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O
	+ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H
	+ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H
	+ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O
	+ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H
	+ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H
	+ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O
	+ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H
	+ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H
	+ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O
	+ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H
	+ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H
	+ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O
	+ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H
	+ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H
	+ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O
	+ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H
	+ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H
	+ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O
	+ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H
	+ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H
	+ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O
	+ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H
	+ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H
	+ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O
	+ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H
	+ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H
	+ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O
	+ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H
	+ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H
	+ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O
	+ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H
	+ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H
	+ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O
	+ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H
	+ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H
	+ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O
	+ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H
	+ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H
	+ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O
	+ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H
	+ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H
	+ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O
	+ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H
	+ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H
	+ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O
	+ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H
	+ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H
	+ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O
	+ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H
	+ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H
	+ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O
	+ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H
	+ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H
	+ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O
	+ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H
	+ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H
	+ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O
	+ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H
	+ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H
	+ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O
	+ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H
	+ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H
	+ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O
	+ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H
	+ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H
	+ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O
	+ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H
	+ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H
	+ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O
	+ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H
	+ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H
	+ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O
	+ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H
	+ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H
	+ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O
	+ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H
	+ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H
	+ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O
	+ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H
	+ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H
	+ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O
	+ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H
	+ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H
	+ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O
	+ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H
	+ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H
	+ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O
	+ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H
	+ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H
	+ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O
	+ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H
	+ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H
	+ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O
	+ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H
	+ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H
	+ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O
	+ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H
	+ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H
	+ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O
	+ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H
	+ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H
	+ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O
	+ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H
	+ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H
	+ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O
	+ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H
	+ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H
	+ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O
	+ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H
	+ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H
	+ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O
	+ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H
	+ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H
	+ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O
	+ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H
	+ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H
	+ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O
	+ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H
	+ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H
	+ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O
	+ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H
	+ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H
	+END
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
	new file mode 100644
	index 000000000..3bb7bca40
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
	@@ -0,0 +1,52 @@
	+# file "spce.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+
	+SPCE {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "SPCE" water) --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
	+ $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 200.0 1.0
	+ angle_coeff @angle:HOH harmonic 200.0 109.47
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
	+ group spce type @atom:O @atom:H
	+ fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+ }
	+
	+} # end of definition of "SPCE" water molecule type
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..274d8aeb1
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
	@@ -0,0 +1,16 @@
	+import "spce.lt"
	+
	+wat = new SPCE [260]
	+
	+
	+
	+
	+
	+
	+
	+# Open up the PDB file to count the number of water molecules inside. (Or just
	+# divide the number of atoms by 3). Put that in between the brackets ("[260]")
	+#
	+# The command above does not set the positions of the atoms.
	+# So they will have to be loaded later from a PDB or an XYZ file.
	+# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.min b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.min
	new file mode 100644
	index 000000000..ea100b01e
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.min
	@@ -0,0 +1,18 @@
	+##################################################
	+# Box of water
	+##################################################
	+#
	+# define the system being simulated:
	+
	+include "system.in"
	+
	+dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
	+unfix fSHAKE
	+minimize 1.0e-4 1.0e-6 500 2000
	+
	+# (For a system with ~6000 atoms, this takes 1-4 minutes on a i7 720 processor.)
	+# Alternate (faster) minimizer settings (about 10 sec):
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
	new file mode 100644
	index 000000000..7cee108bc
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
	@@ -0,0 +1,33 @@
	+##################################################
	+# Box of water
	+##################################################
	+#
	+# define the system being simulated:
	+
	+# -- init section --
	+include system.in.init
	+
	+# -- atom definition section --
	+
	+#read_data system.data
	+read_restart system_after_min.rst
	+
	+# -- settings section --
	+include system.in.settings
	+
	+# -- run section --
	+
	+# Note: It is possible to use a 2.0 timestep with SPCE water,
	+# if you start from a reasonable starting structure.
	+# However during equilibration I often set it to 1.0 to be safe.
	+timestep 1.0
	+
	+dump 1 all custom 100 traj_npt.lammpstrj id mol type x y z ix iy iz
	+fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
	+thermo 100
	+
	+run 10000
	+
	+write_restart system_after_npt.rst
	diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
	new file mode 100644
	index 000000000..b4c7088db
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
	@@ -0,0 +1,38 @@
	+##################################################
	+# Box of water
	+##################################################
	+#
	+# define the system being simulated:
	+
	+# -- init section --
	+include system.in.init
	+
	+# -- atom definition section --
	+
	+#read_data system.data
	+#read_restart system_after_min.rst
	+read_restart system_after_npt.rst
	+
	+# -- settings section --
	+include system.in.settings
	+
	+# -- run section --
	+
	+timestep 2.0
	+
	+dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+#dump 1 all dcd 100 traj_nvt.dcd
	+#dump_modify unwrap yes
	+fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
	+
	+thermo_style custom step temp pe etotal press vol epair ebond eangle
	+thermo 500 # time interval for printing out "thermo" data
	+#thermo_modify flush yes
	+
	+restart 100000 restart_nvt
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh
	new file mode 100755
	index 000000000..85bb1278f
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh
	@@ -0,0 +1,25 @@
	+# This is just an example.
	+#
	+# Note: The 3 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS
	+# input scripts which link to the input scripts and data files you
	+# created earlier with moltemplate.sh:
	+# system.in.init, system.in.settings, system.data
	+
	+LAMMPS_COMMAND="lmp_ubuntu"
	+
	+# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
	+# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
	+
	+# Run lammps using the following 3 commands:
	+
	+"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+"$LAMMPS_COMMAND" -i run.in.npt # equilibrate the pressure
	+#"$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL)
	+
	+# Alternately, if you have MPI installed, try something like this:
	+
	+#NUMPROCS=4
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL)
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.npt # equilibrate the pressure
	+#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL)
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh
	new file mode 100755
	index 000000000..3a0821269
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh
	@@ -0,0 +1,23 @@
	+# Use these commands to generate the LAMMPS input script and data file
	+# (and other auxilliary files):
	+
	+
	+# Create LAMMPS input files this way:
	+cd moltemplate_files
	+
	+ # run moltemplate
	+
	+ moltemplate.sh -atomstyle full system.lt
	+
	+ # This will generate various files with names ending in .in and *.data.
	+ # These files are the input files directly read by LAMMPS. Move them to
	+ # the parent directory (or wherever you plan to run the simulation).
	+
	+ mv -f system.in* system.data ../
	+
	+ # Optional:
	+ # The "./output_ttree/" directory is full of temporary files generated by
	+ # moltemplate. They can be useful for debugging, but are usually thrown away.
	+ rm -rf output_ttree/
	+
	+cd ../
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualise.txt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualise.txt
	new file mode 100644
	index 000000000..019afc144
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualise.txt
	@@ -0,0 +1,87 @@
	+
	+ ------- To view a lammps trajectory in VMD --------
	+
	+
	+1) Build a PSF file for use in viewing with VMD.
	+
	+This step works with VMD 1.9 and topotools 1.2.
	+(Older versions, like VMD 1.8.6, don't support this.)
	+
	+
	+a) Start VMD
	+b) Menu Extensions->Tk Console
	+c) Enter:
	+
	+(I assume that the the DATA file is called "system.data")
	+
	+ topo readlammpsdata system.data full
	+ animate write psf system.psf
	+
	+2)
	+
	+Later, to Load a trajectory in VMD:
	+
	+ Start VMD
	+ Select menu: File->New Molecule
	+ -Browse to select the PSF file you created above, and load it.
	+ (Don't close the window yet.)
	+ -Browse to select the trajectory file.
	+ If necessary, for "file type" select: "LAMMPS Trajectory"
	+ Load it.
	+
	+ ---- A note on trajectory format: -----
	+If the trajectory is a DUMP file, then make sure the it contains the
	+information you need for pbctools (see below. I've been using this
	+command in my LAMMPS scripts to create the trajectories:
	+
	+ dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
	+
	+It's a good idea to use an atom_style which supports molecule-ID numbers
	+so that you can assign a molecule-ID number to each atom. (I think this
	+is needed to wrap atom coordinates without breaking molecules in half.)
	+
	+Of course, you don't have to save your trajectories in DUMP format,
	+(other formats like DCD work fine) I just mention dump files
	+because these are the files I'm familiar with.
	+
	+3) ----- Wrap the coordinates to the unit cell
	+ (without cutting the molecules in half)
	+
	+a) Start VMD
	+b) Load the trajectory in VMD (see above)
	+c) Menu Extensions->Tk Console
	+d) Try entering these commands:
	+
	+ pbc wrap -compound res -all
	+ pbc box
	+
	+ ----- Optional ----
	+ Sometimes the solvent or membrane obscures the view of the solute.
	+ It can help to shift the location of the periodic boundary box
	+ To shift the box in the y direction (for example) do this:
	+
	+ pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
	+ pbc box -shiftcenterrel {0.0 0.15 0.0}
	+
	+ Distances are measured in units of box-length fractions, not Angstroms.
	+
	+ Alternately if you have a solute whose atoms are all of type 1,
	+ then you can also try this to center the box around it:
	+
	+ pbc wrap -sel type=1 -all -centersel type=2 -center com
	+
	+4)
	+ You should check if your periodic boundary conditions are too small.
	+ To do that:
	+ select Graphics->Representations menu option
	+ click on the "Periodic" tab, and
	+ click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
	+
	+5) Optional: If you like, change the atom types in the PSF file so
	+ that VMD recognizes the atom types, use something like:
	+
	+sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf
	+sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf
	+sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf
	+
	+(If you do this, it might effect step 2 above.)
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg
	new file mode 100644
	index 000000000..5261bedc2
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Na.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Na.jpg
	new file mode 100644
	index 000000000..78c4056f8
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Na.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf
	new file mode 100644
	index 000000000..d255bf368
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/for_visualization/psf_file_created_by_topotools/system.psf
	@@ -0,0 +1,4257 @@
	+PSF
	+
	+ 1 !NTITLE
	+ REMARKS VMD generated structure x-plor psf file
	+
	+ 3016 !NATOM
	+ 1 1 3 3 -0.847600 15.9994 0
	+ 2 1 4 4 0.423800 1.0080 0
	+ 3 1 4 4 0.423800 1.0080 0
	+ 4 2 3 3 -0.847600 15.9994 0
	+ 5 2 4 4 0.423800 1.0080 0
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	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+ 0 0 0 0 0 0 0 0
	+
	+
	+ 1 0 !NGRP
	+ 0 0 0
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/wat.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/wat.jpg
	new file mode 100644
	index 000000000..60aaf90b9
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/wat.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg
	new file mode 100644
	index 000000000..2c34754c4
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg
	new file mode 100644
	index 000000000..220a71727
	Binary files /dev/null and b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg differ
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt
	new file mode 100644
	index 000000000..5de99b2af
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt
	@@ -0,0 +1,58 @@
	+# We define two molecule classes to represent Na+ and Cl- ions, respectively.
	+# This may seem like overkill since they both only consist of one atom each.
	+
	+
	+# Note: Monovalent ion parameters for Ewald and SPC/E water
	+# are from: Joung & Cheatham JPCB (2008)
	+# These Lennard Jones parameters match the parameters for ions
	+# in SPC/E water in the "frcmod.ionsjc_spce" file distributed
	+# with Amber (the 2010 version).
	+
	+
	+NaIon {
	+ write_once("In Settings") {
	+ pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.212
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:Na 22.9898
	+ }
	+
	+ # assumes "full" atom style
	+ write("Data Atoms") {
	+ $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000
	+ }
	+} # NaIon
	+
	+
	+ClIon {
	+ write_once("In Settings") {
	+ pair_coeff @atom:Cl @atom:Cl lj/charmm/coul/long 0.0127850 2.711
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:Cl 35.453
	+ }
	+
	+ # assumes "full" atom style
	+ write("Data Atoms") {
	+ $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000
	+ }
	+} # ClIon
	+
	+
	+write_once("In Init") {
	+ # -- Default styles for ions --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+}
	+
	+# Optional: Define a group named "ions" consisting of either Na or Cl ions.
	+write_once("In Settings") {
	+ group ions type @atom:NaIon/Na @atom:ClIon/Cl
	+}
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt
	new file mode 100644
	index 000000000..3bb7bca40
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt
	@@ -0,0 +1,52 @@
	+# file "spce.lt"
	+#
	+# H1 H2
	+# \ /
	+# O
	+
	+SPCE {
	+
	+ write_once("In Init") {
	+ # -- Default styles (for solo "SPCE" water) --
	+ units real
	+ atom_style full
	+ # (Hybrid force fields were not necessary but are used for portability.)
	+ pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
	+ bond_style hybrid harmonic
	+ angle_style hybrid harmonic
	+ kspace_style pppm 0.0001
	+ pair_modify mix arithmetic
	+ }
	+
	+ write("Data Atoms") {
	+ $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
	+ $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
	+ $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
	+ }
	+
	+ write_once("Data Masses") {
	+ @atom:O 15.9994
	+ @atom:H 1.008
	+ }
	+
	+ write("Data Bonds") {
	+ $bond:OH1 @bond:OH $atom:O $atom:H1
	+ $bond:OH2 @bond:OH $atom:O $atom:H2
	+ }
	+
	+ write("Data Angles") {
	+ $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
	+ }
	+
	+ write_once("In Settings") {
	+ bond_coeff @bond:OH harmonic 200.0 1.0
	+ angle_coeff @angle:HOH harmonic 200.0 109.47
	+ pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
	+ pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
	+ group spce type @atom:O @atom:H
	+ fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
	+ # (Remember to "unfix" fSHAKE during minimization.)
	+ }
	+
	+} # end of definition of "SPCE" water molecule type
	+
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt
	new file mode 100644
	index 000000000..a0f4d5a96
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt
	@@ -0,0 +1,53 @@
	+import "ions.lt" # <- This defines the ions "NaIon" and "ClIon".
	+
	+import "spce.lt" # <- This defines the SPCE water molecule. This file is
	+ # located in the "common" directory. You can either copy it
	+ # here, or (preferably), you can define a MOLTEMPLATE_PATH
	+ # environment variable and point it to "common".
	+ # (as explained in the installation section of the manual).
	+
	+
	+# Periodic boundary conditions:
	+write_once("Data Boundary") {
	+ 0.0 34.50 xlo xhi
	+ 0.0 34.50 ylo yhi
	+ 0.0 34.50 zlo zhi
	+}
	+
	+
	+# The next command generates a (rather dense) cubic lattice with
	+# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
	+
	+wat = new SPCE [10].move(0.00, 0.00, 3.45)
	+ [10].move(0.00, 3.45, 0.01)
	+ [10].move(3.45, 0.01, 0.01)
	+
	+# We now create a 2x2x2 lattice of Na+ and Cl- ions:
	+
	+na = new NaIon [2].move(0,0,17.25)
	+ [2].move(0,17.25,0)
	+ [2].move(17.25,0,0)
	+
	+
	+cl = new ClIon [2].move(0,0,17.25)
	+ [2].move(0,17.25,0)
	+ [2].move(17.25,0,0)
	+
	+na[][][*].move(5,5,5)
	+cl[][][*].move(12,12,12)
	+
	+# (The (5,5,5) and (12,12,12) translational shifts
	+# prevent the Na and Cl ions from overlapping
	+# with the water molecules or each other.)
	+
	+
	+# Comment: Fortunately the ions and the water in this example share the
	+# same force-field styles (so their was no need to use "hybrid" styles).
	+# If this were not the case, you might need to add something like this.
	+#
	+# write_once("In Init") {
	+# # -- Styles for the combined system (overrides earlier settings) --
	+# pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE
	+# bond_style hybrid harmonic NEWBONDSTYLE
	+# angle_style hybrid harmonic NEWANGLESTYLE
	+# }
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.min b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.min
	new file mode 100644
	index 000000000..992bcd22e
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.min
	@@ -0,0 +1,26 @@
	+# ------------------------------- Initialization Section --------------------
	+
	+include system.in.init
	+
	+# ------------------------------- Atom Definition Section -------------------
	+
	+read_data system.data
	+
	+# ------------------------------- Settings Section --------------------------
	+
	+include system.in.settings
	+
	+# ------------------------------- Run Section -------------------------------
	+
	+dump 1 all custom 20 traj_min.lammpstrj id mol type x y z ix iy iz
	+
	+# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
	+unfix fSHAKE
	+minimize 1.0e-5 1.0e-7 100000 400000
	+
	+# (For a system with ~6000 atoms, this takes 1-4 minutes on a i7 720 processor.)
	+# Alternate (faster) minimizer settings (about 10 sec):
	+# minimize 1.0e-4 1.0e-6 500 2000
	+
	+
	+write_restart system_after_min.rst
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt
	new file mode 100644
	index 000000000..dff24722b
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt
	@@ -0,0 +1,28 @@
	+# ------------------------------- Initialization Section --------------------
	+
	+include system.in.init
	+
	+# ------------------------------- Atom Definition Section -------------------
	+
	+# I probably should minimize the system first,
	+# but it turns out to not be necessary in this case.
	+# Instead I just read the raw atom coordinates generated by moltemplate.
	+read_data system.data
	+
	+# ------------------------------- Settings Section --------------------------
	+
	+include system.in.settings
	+
	+# ------------------------------- Run Section -------------------------------
	+
	+
	+timestep 2.0
	+dump 1 all custom 100 traj_npt.lammpstrj id mol type x y z ix iy iz
	+fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
	+
	+thermo 100
	+#thermo_modify flush yes
	+
	+run 50000
	+
	+write_restart system_after_npt.rst
	diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt
	new file mode 100644
	index 000000000..c42223a16
	--- /dev/null
	+++ b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt
	@@ -0,0 +1,33 @@
	+# ------------------------------- Initialization Section --------------------
	+
	+include system.in.init
	+
	+# ------------------------------- Atom Definition Section -------------------
	+
	+#read_data system.data
	+#read_restart system_after_min.rst
	+read_restart system_after_npt.rst
	+
	+# ------------------------------- Settings Section --------------------------
	+
	+include system.in.settings
	+
	+# ------------------------------- Run Section -------------------------------
	+
	+
	+timestep 2.0
	+dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
	+fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
	+
	+
	+thermo 500
	+#thermo_modify flush yes
	+
	+
	+restart 100000 restart_nvt
	+
	+run 1000000
	+
	+write_restart system_after_nvt.rst
	+
	+
	diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf
	new file mode 100644
	index 000000000..6d0d66754
	--- /dev/null
	+++ b/tools/moltemplate/moltemplate_manual.pdf
	@@ -0,0 +1,9291 @@
	+%PDF-1.4
	+%ÐÔÅØ
	+1 0 obj
	+<< /S /GoTo /D (section.1) >>
	+endobj
	+4 0 obj
	+(Introduction)
	+endobj
	+5 0 obj
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	+endobj
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	+endobj
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	+<< /S /GoTo /D (subsection.1.2) >>
	+endobj
	+12 0 obj
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	+endobj
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	+endobj
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	+(Installation)
	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
	+88 0 obj
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	+endobj
	+89 0 obj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+endobj
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	+trailer
	+<< /Size 1001
	+/Root 999 0 R
	+/Info 1000 0 R
	+/ID [<BD3B56AAEB55B2B24B1E8DDB7274543D> <BD3B56AAEB55B2B24B1E8DDB7274543D>] >>
	+startxref
	+745139
	+%%EOF
	diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py
	new file mode 100755
	index 000000000..59af89ca1
	--- /dev/null
	+++ b/tools/moltemplate/src/extract_lammps_data.py
	@@ -0,0 +1,119 @@
	+#!/usr/bin/env python
	+
	+lammps_data_sections = set(['Atoms',
	+ 'Masses',
	+ 'Bonds',
	+ 'Bond Coeffs',
	+ 'Angles',
	+ 'Angle Coeffs',
	+ 'Dihedrals',
	+ 'Dihedral Coeffs',
	+ 'Impropers',
	+ 'Improper Coeffs',
	+ 'BondBond Coeffs', # class2 angles
	+ 'BondAngle Coeffs', # class2 angles
	+ 'MiddleBondTorsion Coeffs', # class2 dihedrals
	+ 'EndBondTorsion Coeffs', # class2 dihedrals
	+ 'AngleTorsion Coeffs', # class2 dihedrals
	+ 'AngleAngleTorsion Coeffs', # class2 dihedrals
	+ 'BondBond13 Coeffs', # class2 dihedrals
	+ 'AngleAngle Coeffs', # class2 impropers
	+ 'Angles By Type', # new. not standard LAMMPS
	+ 'Dihedrals By Type',# new. not standard LAMMPS
	+ 'Angles By Type']) # new. not standard LAMMPS
	+
	+def ExtractDataSection(f,
	+ section_header,
	+ comment_char = '#',
	+ include_header = False,
	+ return_line_nums = False):
	+ inside_section = False
	+ nonblank_encountered = False
	+ i = 0
	+ for line_orig in f:
	+ return_this_line = False
	+ line = line_orig.strip()
	+ if line == section_header:
	+ inside_section = True
	+ nonblank_encountered = False
	+ if include_header:
	+ return_this_line = True
	+ # A block of blank lines (which dont immediately follow
	+ # the section header-name) signal the end of a section:
	+ elif len(line) == 0:
	+ if inside_section and include_header:
	+ return_this_line = True
	+ if nonblank_encountered:
	+ inside_section = False
	+ elif line[0] != comment_char:
	+ if inside_section:
	+ nonblank_encountered = True
	+ return_this_line = True
	+
	+ if return_this_line:
	+ if return_line_nums:
	+ yield i
	+ else:
	+ yield line_orig
	+
	+ i += 1
	+
	+
	+def FindDataSection(f,
	+ section_header,
	+ comment_char = '#'):
	+ i_section_start = -1
	+ i_section_stop = -1
	+ inside_section = False
	+ nonblank_encountered = False
	+ i = 0
	+ for line_orig in f:
	+ line = line_orig.strip()
	+ if line == section_header:
	+ inside_section = True
	+ nonblank_encountered = False
	+ # A block of blank lines (which dont immediately follow
	+ # the section header-name) signal the end of a section:
	+ elif len(line) == 0:
	+ if nonblank_encountered:
	+ inside_section = False
	+ i_section_stop = i
	+ break
	+ elif line[0] != comment_char:
	+ if inside_section:
	+ if not nonblank_encountered:
	+ i_section_start = i # <- first non-blank line
	+ nonblank_encountered = True
	+ i += 1
	+
	+ if i_section_stop == -1:
	+ if i_section_start != -1:
	+ i_section_stop = i
	+
	+ return (i_section_start, i_section_stop)
	+
	+
	+if __name__ == "__main__":
	+
	+ import sys
	+ lines = sys.stdin.readlines()
	+ exclude_sections = False
	+ if sys.argv[1] == '-n':
	+ exclude_sections = True
	+ del sys.argv[1]
	+
	+ if not exclude_sections:
	+ for section_name in sys.argv[1:]:
	+ for line in ExtractDataSection(lines, section_name):
	+ sys.stdout.write(line)
	+ else:
	+ line_nums_exclude = set([])
	+ for section_name in sys.argv[1:]:
	+ for line_num in ExtractDataSection(lines,
	+ section_name,
	+ include_header=True,
	+ return_line_nums=True):
	+ line_nums_exclude.add(line_num)
	+ for i in range(0, len(lines)):
	+ if i not in line_nums_exclude:
	+ sys.stdout.write(lines[i])
	diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py
	new file mode 100755
	index 000000000..9ded47561
	--- /dev/null
	+++ b/tools/moltemplate/src/ltemplify.py
	@@ -0,0 +1,1920 @@
	+#!/usr/bin/env python
	+# -- coding: utf-8 --
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+"""
	+ltemplify.py
	+
	+The "ltemplify.py" script can be used to convert existing LAMMPS
	+input script and data files into a single .ttree file
	+(which includes both topology and force-field information
	+ for a single molecule in your system).
	+
	+Example:
	+
	+ ltemplify.py -name Mol file.in file.data > mol.ttree
	+
	+This creates a template for a new type of molecule (named "Mol"),
	+consisting of all the atoms in the lammps files you included,
	+and saves this data in a single ttree file ("mol.ttree").
	+This file can be used with moltemplate/ttree to
	+define large systems containing this molecule.
	+
	+"""
	+
	+import sys
	+from ttree_lex import *
	+from lttree_styles import *
	+
	+
	+
	+def Intify(s):
	+ if s.isdigit():
	+ return int(s)
	+ else:
	+ return s
	+
	+def StringToInterval(sel_str, slice_delim='*'):
	+ i_slice = sel_str.find(slice_delim)
	+
	+ if i_slice == -1:
	+ if sel_str.isdigit():
	+ a = int(sel_str)
	+ b = int(sel_str)
	+ else:
	+ a = sel_str
	+ b = sel_str
	+
	+ else:
	+ a = sel_str[:i_slice]
	+ b = sel_str[i_slice+len(slice_delim):]
	+
	+ if (((len(a)>0) and (not a.isdigit())) or
	+ ((len(b)>0) and (not b.isdigit()))):
	+ raise InputError('Error: invalid selection string \"'+
	+ sel_str+'\"\n')
	+ if (len(a) > 0):
	+ a = int(a)
	+ else:
	+ a = None
	+
	+ if (len(b) > 0):
	+ b = int(b)
	+ else:
	+ b = None
	+
	+ return a,b
	+
	+
	+# Selections are simply lists of 2-tuples (pairs)
	+
	+def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '):
	+
	+ """
	+ This function converts a string such as "14 6 912" into
	+ a list of tuples, for example: [(1,4), (6,6), (9,12)]
	+ In general, the of intervals has the form:
	+ [(a1,b1), (a2,b2), (a3,b3), ... ]
	+
	+ An atom is considered to belong to this selection
	+ if it happens to lie within the closed interval [a,b]
	+ for any pair of a,b values in the list of intervals.
	+ If for a given pair a,b, either a or b is "None", then that a or b
	+ value is not used to disqualify membership in the interval.
	+ (Similar to -infinity or +infinity. In other words if a is set to None,
	+ then to belong to the interval it is enough to be less than b.)
	+
	+ """
	+ selection_list = []
	+ #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1
	+ tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False)
	+ for token in tokens:
	+ token = token.strip()
	+ (a,b) = StringToInterval(token, slice_delim)
	+ selection_list.append((a, b))
	+
	+ return selection_list
	+
	+
	+def IntervalListToMinMax(interval_list):
	+ min_a = None
	+ max_b = None
	+ for (a,b) in interval_list:
	+ if ((not (type(a) is int)) or (not (type(b) is int))):
	+ return None,None #only integer min/max makes sense. otherwise skip
	+
	+ if (min_a == None) or (a < min_a):
	+ min_a = a
	+ if (max_b == None) or (b > max_b):
	+ max_b = b
	+ return min_a, max_b
	+
	+
	+def BelongsToSel(i, sel):
	+ if (i == None) or (sel == None) or (len(sel) == 0):
	+ # If the user has not specified a selection for this category,
	+ # then by default all objects are accepted
	+ return True
	+
	+ elif (type(i) is str):
	+ if i.isdigit():
	+ i = int(i)
	+ else:
	+ return True
	+
	+ belongs = False
	+ for interval in sel:
	+ assert(len(interval) == 2)
	+ if interval[0]:
	+ if i >= interval[0]:
	+ if (interval[1] == None) or (i <= interval[1]):
	+ belongs = True
	+ break
	+ elif interval[1]:
	+ if i <= interval[1]:
	+ belongs = True
	+ break
	+ else:
	+ # In that case, the user entered something like "*"
	+ # which covers all possible numbers
	+ belongs = True
	+ break
	+
	+ return belongs
	+
	+
	+
	+try:
	+
	+ g_program_name = 'lemplify.py'
	+ g_version_str = '0.2'
	+ g_date_str = '2012-4-12'
	+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
	+
	+ indent = 2
	+ cindent = 0
	+ atomid_selection = []
	+ atomtype_selection = []
	+ molid_selection = []
	+ mol_name = ''
	+
	+ min_sel_atomid = None
	+ min_sel_atomtype = None
	+ min_sel_bondid = None
	+ min_sel_bondtype = None
	+ min_sel_angleid = None
	+ min_sel_angletype = None
	+ min_sel_dihedralid = None
	+ min_sel_dihedraltype = None
	+ min_sel_improperid = None
	+ min_sel_impropertype = None
	+
	+ max_sel_atomid = None
	+ max_sel_atomtype = None
	+ max_sel_bondid = None
	+ max_sel_bondtype = None
	+ max_sel_angleid = None
	+ max_sel_angletype = None
	+ max_sel_dihedralid = None
	+ max_sel_dihedraltype = None
	+ max_sel_improperid = None
	+ max_sel_impropertype = None
	+
	+ needed_atomids = set([])
	+ needed_atomtypes = set([])
	+ needed_bondids = set([])
	+ needed_bondtypes = set([])
	+ needed_angleids = set([])
	+ needed_angletypes = set([])
	+ needed_dihedralids = set([])
	+ needed_dihedraltypes = set([])
	+ needed_improperids = set([])
	+ needed_impropertypes = set([])
	+
	+ min_needed_atomtype = None
	+ max_needed_atomtype = None
	+ min_needed_bondtype = None
	+ max_needed_bondtype = None
	+ min_needed_angletype = None
	+ max_needed_angletype = None
	+ min_needed_dihedraltype = None
	+ max_needed_dihedraltype = None
	+
	+
	+ # To process the selections, we need to know the atom style:
	+ atom_style_undefined = True
	+
	+ i_atomid = None
	+ i_atomtype = None
	+ i_molid = None
	+
	+ l_in_init = []
	+ l_in_settings = []
	+ l_in_masses = []
	+ l_in_pair_coeffs = []
	+ l_in_bond_coeffs = []
	+ l_in_angle_coeffs = []
	+ l_in_dihedral_coeffs = []
	+ l_in_improper_coeffs = []
	+ l_data_masses = []
	+ l_data_bond_coeffs = []
	+ l_data_angle_coeffs = []
	+ l_data_dihedral_coeffs = []
	+ l_data_improper_coeffs = []
	+ l_data_pair_coeffs = []
	+ l_data_atoms = []
	+ l_data_velocities = []
	+ l_data_bonds = []
	+ l_data_angles = []
	+ l_data_dihedrals = []
	+ l_data_impropers = []
	+
	+ # class2 force fields
	+ l_data_bondbond_coeffs = []
	+ l_data_bondangle_coeffs = []
	+ l_data_middlebondtorsion_coeffs = []
	+ l_data_endbondtorsion_coeffs = []
	+ l_data_angletorsion_coeffs = []
	+ l_data_angleangletorsion_coeffs = []
	+ l_data_bondbond13_coeffs = []
	+ l_data_angleangle_coeffs = []
	+
	+ # non-point-like particles:
	+ l_data_ellipsoids = []
	+ l_data_lines = []
	+ l_data_triangles = []
	+
	+ # automatic generation of bonded interactions by type:
	+ l_data_angles_by_type = []
	+ l_data_dihedrals_by_type = []
	+ l_data_impropers_by_type = []
	+
	+ atoms_already_read = False
	+ some_pair_coeffs_read = False
	+ complained_atom_style_mismatch = False
	+
	+
	+ argv = sys.argv
	+
	+ i = 1
	+
	+ while i < len(argv):
	+
	+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
	+
	+ if argv[i] == '-columns':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n'
	+ ' string which contains a space-delimited list of the names of\n'
	+ ' of columns in the \"Atoms\" section of the LAMMPS data file.\n'
	+ ' If the list contains the symbols:\n'
	+ ' \"atom-ID\" or \"atomid\", they are interpreted\n'
	+ ' as unique atom ID numbers, and columns named\n'
	+ ' \"atom-type\" or \"atomtype\" are interpreted\n'
	+ ' as atom types. Finally, columns named\n'
	+ ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n'
	+ ' are interpreted as unique molecule id numbers.\n'
	+ 'Example:\n'
	+ ' '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n'
	+ ' defines a custom atom_style containing the properties\n'
	+ ' atom-ID atom-type q polarizability molecule-ID x y z\n'
	+ ' Make sure you enclose the entire list in quotes.\n');
	+ column_names = argv[i+1].strip('\"\'').strip().split()
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i] == '-name') or
	+ (argv[i] == '-molname') or
	+ (argv[i] == '-molecule-name') or
	+ (argv[i] == '-molecule_name')):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n')
	+ cindent = 2
	+ indent += cindent
	+ mol_name = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i].lower() == '-atomstyle') or
	+ (argv[i].lower() == '-atom_style') or
	+ (argv[i].lower() == '-atom-style')):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
	+ ' (or single quoted string which includes a space-separated\n'
	+ ' list of column names).\n')
	+ atom_style_undefined = False
	+ column_names = AtomStyle2ColNames(argv[i+1])
	+ if (argv[i+1].strip().split()[0] in g_style_map):
	+ l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n')
	+ sys.stderr.write('\n \"Atoms\" column format:\n')
	+ sys.stderr.write(' '+(' '.join(column_names))+'\n')
	+ i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
	+ if i_molid:
	+ sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
	+ else:
	+ sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n')
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i].lower() == '-id') or
	+ #(argv[i].lower() == '-a') or
	+ #(argv[i].lower() == '-atoms') or
	+ (argv[i].lower() == '-atomid') or
	+ #(argv[i].lower() == '-atomids') or
	+ (argv[i].lower() == '-atom-id')
	+ #(argv[i].lower() == '-atom-ids') or
	+ #(argv[i].lower() == '-$atom') or
	+ #(argv[i].lower() == '-$atoms')
	+ ):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n'
	+ ' (or strings). These identify the group of atoms you want to\n'
	+ ' to include in the template you are creating.\n')
	+ atomid_selection += LammpsSelectToIntervals(argv[i+1])
	+ min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection)
	+ del(argv[i:i+2])
	+ elif ((argv[i].lower() == '-type') or
	+ #(argv[i].lower() == '-t') or
	+ (argv[i].lower() == '-atomtype') or
	+ (argv[i].lower() == '-atom-type')
	+ #(argv[i].lower() == '-atomtypes') or
	+ #(argv[i].lower() == '-atom-types') or
	+ #(argv[i].lower() == '-@atom') or
	+ #(argv[i].lower() == '-@atoms') or
	+ #(argv[i].lower() == '-@atomtype') or
	+ #(argv[i].lower() == '-@atomtypes')
	+ ):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
	+ ' (or strings). These identify the group of atom types you want to\n'
	+ ' to include in the template you are creating.\n')
	+ atomtype_selection += LammpsSelectToIntervals(argv[i+1])
	+ min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection)
	+ del(argv[i:i+2])
	+ elif ((argv[i].lower() == '-mol') or
	+ #(argv[i].lower() == '-m') or
	+ (argv[i].lower() == '-molid') or
	+ #(argv[i].lower() == '-molids') or
	+ (argv[i].lower() == '-mol-id') or
	+ #(argv[i].lower() == '-mol-ids') or
	+ #(argv[i].lower() == '-molecule') or
	+ (argv[i].lower() == '-moleculeid') or
	+ (argv[i].lower() == '-molecule-id')
	+ #(argv[i].lower() == '-molecules') or
	+ #(argv[i].lower() == '-molecule-ids') or
	+ #(argv[i].lower() == '-$mol') or
	+ #(argv[i].lower() == '-$molecule')
	+ ):
	+ if i+1 >= len(argv):
	+ sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
	+ ' (or strings). These identify the group of molecules you want to\n'
	+ ' include in the template you are creating.\n')
	+ molid_selection += LammpsSelectToIntervals(argv[i+1])
	+ del(argv[i:i+2])
	+ else:
	+ i += 1
	+
	+ if atom_style_undefined:
	+ # The default atom_style is "full"
	+ column_names = AtomStyle2ColNames('full')
	+ i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
	+
	+ #---------------------------------------------------------
	+ #-- The remaining arguments are files that the user wants
	+ #-- us to read and convert. It is typical to have
	+ #-- multiple input files, because LAMMPS users often
	+ #-- store their force field parameters in either the LAMMPS
	+ #-- data files and input script files, or both.
	+ #-- We want to search all of the LAMMPS input files in
	+ #-- order to make sure we extracted all the force field
	+ #-- parameters (coeff commands).
	+ #---------------------------------------------------------
	+
	+ for i_arg in range(1,len(argv)):
	+ fname = argv[i_arg]
	+ try:
	+ lammps_file = open(fname, 'r')
	+ except IOError:
	+ raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n'
	+ ' OR unable to open file:\n'
	+ '\n'
	+ ' \"'+fname+'\"\n'
	+ ' for reading.\n'
	+ '\n'
	+ ' (If you were not trying to open a file with this name,\n'
	+ ' then there is a problem in your argument list.)\n')
	+
	+ sys.stderr.write('reading file \"'+fname+'\"\n')
	+
	+ atomid2type = {}
	+ atomid2mol = {}
	+ data_file_header_names = set(['LAMMPS Description',
	+ 'Atoms', 'Masses', 'Velocities', 'Bonds',
	+ 'Angles', 'Dihedrals', 'Impropers',
	+ 'Pair Coeffs',
	+ 'Bond Coeffs', 'Angle Coeffs',
	+ 'Dihedral Coeffs', 'Improper Coeffs',
	+ #class2 force fields:
	+ 'BondBond Coeffs', 'BondAngle Coeffs',
	+ 'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs',
	+ 'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs',
	+ 'BondBond13 Coeffs',
	+ 'AngleAngle Coeffs',
	+ # non-point-like particles:
	+ 'Ellipsoids', 'Triangles', 'Lines',
	+ #specifying bonded interactions by type:
	+ 'Angles By Type', 'Dihedrals By Type', 'Impropers By Type'
	+ ])
	+
	+ lex=LineLex(lammps_file, fname)
	+ lex.source_triggers = set(['include','import'])
	+ # set up lex to accept most characters in file names:
	+ lex.wordterminators = '(){}' + lex.whitespace
	+ # set up lex to understand the "include" statement:
	+ lex.source = 'include'
	+ lex.escape = '\\'
	+
	+ while lex:
	+ infile = lex.infile
	+ lineno = lex.lineno
	+ line = lex.ReadLine()
	+ if (lex.infile != infile):
	+ infile = lex.infile
	+ lineno = lex.lineno
	+
	+ #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n')
	+
	+ if line == '':
	+ break
	+
	+ tokens = line.strip().split()
	+ if (len(tokens) > 0):
	+
	+ if ((tokens[0] == 'atom_style') and
	+ atom_style_undefined):
	+
	+ sys.stderr.write(' Atom Style found. Processing: \"'+line.strip()+'\"\n')
	+ if atoms_already_read:
	+ raise InputError('Error: The file containing the \"atom_style\" command must\n'
	+ ' come before the data file in the argument list.\n'
	+ ' (The templify program needs to know the atom style before reading\n'
	+ ' the data file. Either change the order of arguments so that the\n'
	+ ' LAMMPS input script file is processed before the data file, or use\n'
	+ ' the \"-atom_style\" command line argument to specify the atom_style.)\n')
	+
	+ column_names = AtomStyle2ColNames(line.split()[1])
	+ i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
	+
	+ sys.stderr.write('\n \"Atoms\" column format:\n')
	+ sys.stderr.write(' '+(' '.join(column_names))+'\n')
	+ if i_molid:
	+ sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
	+ else:
	+ sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n')
	+ l_in_init.append((' '*indent)+line.lstrip())
	+
	+ elif (tokens[0] in set(['units',
	+ 'angle_style',
	+ 'bond_style',
	+ 'dihedral_style',
	+ 'impoper_style',
	+ 'min_style',
	+ 'pair_style',
	+ 'special_bonds'])):
	+ l_in_init.append((' '*indent)+line.lstrip())
	+
	+ #if (line.strip() == 'LAMMPS Description'):
	+ # sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ # # skip over this section
	+ # while lex:
	+ # line = lex.ReadLine()
	+ # if line.strip() in data_file_header_names:
	+ # lex.push_raw_text(line) # <- Save line for later
	+ # break
	+
	+ elif (line.strip() == 'Atoms'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ atoms_already_read = True
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if ((len(tokens) <= i_atomid) or
	+ (len(tokens) <= i_atomtype) or
	+ ((i_molid != None) and
	+ (len(tokens) <= i_molid))):
	+ raise InputError('Error: The number of columns in the \"Atoms\" section does\n'
	+ ' not match the atom_style (see column name list above).\n')
	+ elif ((len(tokens) != len(column_names)) and
	+ (not complained_atom_style_mismatch)):
	+ complained_atom_style_mismatch = True
	+ sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n'
	+ ' not match the atom_style (see column name list above).\n')
	+
	+ atomid = Intify(tokens[i_atomid])
	+ atomtype = Intify(tokens[i_atomtype])
	+
	+ molid = None
	+ if i_molid:
	+ molid = Intify(tokens[i_molid])
	+
	+ atomid2type[atomid] = atomtype
	+ if i_molid:
	+ atomid2mol[atomid] = molid
	+
	+
	+ if (BelongsToSel(atomid, atomid_selection) and
	+ BelongsToSel(atomtype, atomtype_selection) and
	+ BelongsToSel(molid, molid_selection)):
	+ tokens[i_atomid] = '$atom:id'+tokens[i_atomid]
	+ tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype]
	+ if i_molid:
	+ tokens[i_molid] = '$mol:id'+tokens[i_molid]
	+ l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ needed_atomids.add(atomid)
	+ needed_atomtypes.add(int(atomtype))
	+
	+ for atomtype in needed_atomtypes:
	+ if type(atomtype) is int:
	+ if ((min_needed_atomtype == None) or
	+ (min_needed_atomtype > atomtype)):
	+ min_needed_atomtype = atomtype
	+ if ((max_needed_atomtype == None) or
	+ (max_needed_atomtype < atomtype)):
	+ max_needed_atomtype = atomtype
	+
	+
	+ elif (line.strip() == 'Masses'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atomtype = Intify(tokens[0])
	+ if BelongsToSel(atomtype, atomtype_selection):
	+ #tokens[0] = '@atom:type'+tokens[0]
	+ l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif (line.strip() == 'Velocities'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atomid = Intify(tokens[0])
	+ atomtype = None
	+ if atomid in atomid2type:
	+ atomtype = atomid2type[atomid]
	+ moldid = None
	+ if atomid in atomid2mol:
	+ molid = atomid2mol[atomid]
	+ if (BelongsToSel(atomid, atomid_selection) and
	+ BelongsToSel(atomtype, atomtype_selection) and
	+ BelongsToSel(molid, molid_selection)):
	+ tokens[0] = '$atom:id'+tokens[0]
	+ l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ # non-point-like-particles:
	+ elif (line.strip() == 'Ellipsoids'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atomid = Intify(tokens[0])
	+ atomtype = None
	+ if atomid in atomid2type:
	+ atomtype = atomid2type[atomid]
	+ moldid = None
	+ if atomid in atomid2mol:
	+ molid = atomid2mol[atomid]
	+ if (BelongsToSel(atomid, atomid_selection) and
	+ BelongsToSel(atomtype, atomtype_selection) and
	+ BelongsToSel(molid, molid_selection)):
	+ tokens[0] = '$atom:id'+tokens[0]
	+ l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif (line.strip() == 'Lines'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atomid = Intify(tokens[0])
	+ atomtype = None
	+ if atomid in atomid2type:
	+ atomtype = atomid2type[atomid]
	+ moldid = None
	+ if atomid in atomid2mol:
	+ molid = atomid2mol[atomid]
	+ if (BelongsToSel(atomid, atomid_selection) and
	+ BelongsToSel(atomtype, atomtype_selection) and
	+ BelongsToSel(molid, molid_selection)):
	+ tokens[0] = '$atom:id'+tokens[0]
	+ l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif (line.strip() == 'Triangles'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atomid = Intify(tokens[0])
	+ atomtype = None
	+ if atomid in atomid2type:
	+ atomtype = atomid2type[atomid]
	+ moldid = None
	+ if atomid in atomid2mol:
	+ molid = atomid2mol[atomid]
	+ if (BelongsToSel(atomid, atomid_selection) and
	+ BelongsToSel(atomtype, atomtype_selection) and
	+ BelongsToSel(molid, molid_selection)):
	+ tokens[0] = '$atom:id'+tokens[0]
	+ l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Bonds'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if (len(tokens) < 4):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical line in Bonds section:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ #tokens[0] = '$bond:id'+tokens[0]
	+ #tokens[1] = '@bond:type'+tokens[1]
	+ atomids = [None, None]
	+ atomtypes = [None, None]
	+ molids = [None, None]
	+ in_selections = True
	+ some_in_selection = False
	+ for n in range(0,2):
	+ atomids[n] = Intify(tokens[2+n])
	+ if atomids[n] in atomid2type:
	+ atomtypes[n] = atomid2type[atomids[n]]
	+ if atomids[n] in atomid2mol:
	+ molids[n] = atomid2mol[atomids[n]]
	+ if (BelongsToSel(atomids[n], atomid_selection) and
	+ BelongsToSel(atomtypes[n], atomtype_selection) and
	+ BelongsToSel(molids[n], molid_selection)):
	+ #tokens[2+n] = '$atom:id'+tokens[2+n]
	+ some_in_selection = True
	+ else:
	+ in_selections = False
	+ if in_selections:
	+ l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif some_in_selection:
	+ sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n')
	+ sys.stderr.write(' (between atom ids: ')
	+ for n in range(0,2):
	+ sys.stderr.write(str(atomids[n])+' ')
	+ sys.stderr.write(')\n'
	+ ' The atoms you selected are bonded\n'
	+ ' to other atoms you didn\'t select.\n'
	+ ' Are you sure you selected the correct atoms?\n')
	+
	+
	+
	+ elif (line.strip() == 'Angles'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line == '':
	+ break
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if (len(tokens) < 5):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical line in Angles section:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ #tokens[0] = '$angle:id'+tokens[0]
	+ #tokens[1] = '@angle:type'+tokens[1]
	+ atomids = [None, None, None]
	+ atomtypes = [None, None, None]
	+ molids = [None, None, None]
	+ in_selections = True
	+ some_in_selection = False
	+ for n in range(0,3):
	+ atomids[n] = Intify(tokens[2+n])
	+ if atomids[n] in atomid2type:
	+ atomtypes[n] = atomid2type[atomids[n]]
	+ if atomids[n] in atomid2mol:
	+ molids[n] = atomid2mol[atomids[n]]
	+ if (BelongsToSel(atomids[n], atomid_selection) and
	+ BelongsToSel(atomtypes[n], atomtype_selection) and
	+ BelongsToSel(molids[n], molid_selection)):
	+ #tokens[2+n] = '$atom:id'+tokens[2+n]
	+ some_in_selection = True
	+ else:
	+ in_selections = False
	+ if in_selections:
	+ l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif some_in_selection:
	+ sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n')
	+ sys.stderr.write(' (between atom ids: ')
	+ for n in range(0,3):
	+ sys.stderr.write(str(atomids[n])+' ')
	+ sys.stderr.write(')\n'
	+ ' The atoms you selected participate in 3-body \"Angle\"\n'
	+ ' interactions with other atoms you didn\'t select.\n'
	+ ' (They will be ignored.)\n'
	+ ' Are you sure you selected the correct atoms?\n')
	+
	+
	+ elif (line.strip() == 'Dihedrals'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if (len(tokens) < 6):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical line in Dihedrals section:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ #tokens[0] = '$dihedral:id'+tokens[0]
	+ #tokens[1] = '@dihedral:type'+tokens[1]
	+ atomids = [None, None, None, None]
	+ atomtypes = [None, None, None, None]
	+ molids = [None, None, None, None]
	+ in_selections = True
	+ some_in_selection = False
	+ for n in range(0,4):
	+ atomids[n] = Intify(tokens[2+n])
	+ if atomids[n] in atomid2type:
	+ atomtypes[n] = atomid2type[atomids[n]]
	+ if atomids[n] in atomid2mol:
	+ molids[n] = atomid2mol[atomids[n]]
	+ if (BelongsToSel(atomids[n], atomid_selection) and
	+ BelongsToSel(atomtypes[n], atomtype_selection) and
	+ BelongsToSel(molids[n], molid_selection)):
	+ #tokens[2+n] = '$atom:id'+tokens[2+n]
	+ some_in_selection = True
	+ else:
	+ in_selections = False
	+ if in_selections:
	+ l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif some_in_selection:
	+ sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n')
	+ sys.stderr.write(' (between atom ids: ')
	+ for n in range(0,4):
	+ sys.stderr.write(str(atomids[n])+' ')
	+ sys.stderr.write(')\n'
	+ ' The atoms you selected participate in 4-body \"Dihedral\"\n'
	+ ' interactions with other atoms you didn\'t select.\n'
	+ ' (They will be ignored.)\n'
	+ ' Are you sure you selected the correct atoms?\n')
	+
	+
	+ elif (line.strip() == 'Impropers'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if (len(tokens) < 6):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical line in Impropers section:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ #tokens[0] = '$improper:id'+tokens[0]
	+ #tokens[1] = '@improper:type'+tokens[1]
	+ atomids = [None, None, None, None]
	+ atomtypes = [None, None, None, None]
	+ molids = [None, None, None, None]
	+ in_selections = True
	+ some_in_selection = False
	+ for n in range(0,4):
	+ atomids[n] = Intify(tokens[2+n])
	+ if atomids[n] in atomid2type:
	+ atomtypes[n] = atomid2type[atomids[n]]
	+ if atomids[n] in atomid2mol:
	+ molids[n] = atomid2mol[atomids[n]]
	+ if (BelongsToSel(atomids[n], atomid_selection) and
	+ BelongsToSel(atomtypes[n], atomtype_selection) and
	+ BelongsToSel(molids[n], molid_selection)):
	+ #tokens[2+n] = '$atom:id'+tokens[2+n]
	+ some_in_selection = True
	+ else:
	+ in_selections = False
	+ if in_selections:
	+ l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif some_in_selection:
	+ sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n')
	+ sys.stderr.write(' (between atom ids: ')
	+ for n in range(0,4):
	+ sys.stderr.write(str(atomids[n])+' ')
	+ sys.stderr.write(')\n'
	+ ' The atoms you selected participate in 4-body \"Improper\"\n'
	+ ' interactions with other atoms you didn\'t select.\n'
	+ ' (They will be ignored.)\n'
	+ ' Are you sure you selected the correct atoms?\n')
	+
	+
	+ elif (line.strip() == 'Bond Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ #tokens[0] = '@bond:type'+tokens[0]
	+ l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Angle Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ #tokens[0] = '@angle:type'+tokens[0]
	+ l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Dihedral Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ #tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Improper Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ #tokens[0] = '@improper:type'+tokens[0]
	+ l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Pair Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ some_pair_coeffs_read = True
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if (len(tokens) < 2):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical line in Pair Coeffs section:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ atomtype_i_str = tokens[0]
	+ if '*' in atomtype_i_str:
	+ raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' As of 2012-7, moltemplate discourages use of the "\*\" wildcard\n'
	+ ' character in the \"Pair Coeffs\" section.\n')
	+ else:
	+ i = int(atomtype_i_str)
	+ if ((not i) or
	+ BelongsToSel(i, atomtype_selection)):
	+ i_str = '@atom:type'+str(i)
	+ tokens[0] = i_str
	+ l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (tokens[0] == 'pair_coeff'):
	+ some_pair_coeffs_read = True
	+ if (len(tokens) < 3):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical pair_coeff command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ l_in_pair_coeffs.append(' '*indent+line.strip())
	+
	+ elif (tokens[0] == 'mass'):
	+ some_pair_coeffs_read = True
	+ if (len(tokens) < 3):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical \"mass\" command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (tokens[0] == 'bond_coeff'):
	+ if (len(tokens) < 2):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical bond_coeff command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ #tokens[0] = '@bond:type'+tokens[0]
	+ l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (tokens[0] == 'angle_coeff'):
	+ if (len(tokens) < 2):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical angle_coeff command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ tokens[1] = '@angle:type'+tokens[1]
	+ l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (tokens[0] == 'dihedral_coeff'):
	+ if (len(tokens) < 2):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical dihedral_coeff command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ tokens[1] = '@dihedral:type'+tokens[1]
	+ l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+ elif (tokens[0] == 'improper_coeff'):
	+ if (len(tokens) < 2):
	+ raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ ' Nonsensical improper_coeff command:\n'
	+ ' \"'+line.strip()+'\"\n')
	+ tokens[1] = '@improper:type'+tokens[1]
	+ l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+
	+ # -- class2 force fields --
	+ elif (line.strip() == 'BondBond Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@angle:type'+tokens[0]
	+ l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'BondAngle Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@angle:type'+tokens[0]
	+ l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'MiddleBondTorsion Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'EndBondTorsion Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'AngleTorsion Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'AngleAngleTorsion Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'BondBond13 Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'AngleAngle Coeffs'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@improper:type'+tokens[0]
	+ l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Angles By Type'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@angle:type'+tokens[0]
	+ l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Dihedrals By Type'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@dihedral:type'+tokens[0]
	+ l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ elif (line.strip() == 'Impropers By Type'):
	+ sys.stderr.write(' processing \"'+line.strip()+'\"\n')
	+ while lex:
	+ line = lex.ReadLine()
	+ if line.strip() in data_file_header_names:
	+ lex.push_raw_text(line) # <- Save line for later
	+ break
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ tokens[0] = '@improper:type'+tokens[0]
	+ l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
	+
	+ else:
	+ sys.stderr.write(' Ignoring line \"'+line.strip()+'\"\n')
	+
	+ sys.stderr.write('\n\n')
	+ # --- Now delete items that were not selected from the other lists ---
	+
	+ # --- MASSES ---
	+
	+ # delete masses for atom types we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_masses):
	+ line = l_data_masses[i_line]
	+ tokens = line.strip().split()
	+ atomtype = Intify(tokens[0])
	+ if ((not (atomtype in needed_atomtypes)) and
	+ (not ((len(atomtype_selection) > 0) and
	+ BelongsToSel(atomtype, atomtype_selection)))):
	+ del(l_data_masses[i_line])
	+ else:
	+ tokens[0] = '@atom:type'+str(atomtype)
	+ l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+
	+
	+ # --- PAIR COEFFS ---
	+
	+ # delete data_pair_coeffs for atom types we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_pair_coeffs):
	+ line = l_data_pair_coeffs[i_line]
	+ tokens = line.strip().split()
	+ assert(len(tokens) > 0)
	+ split_colon = tokens[0].split(':')
	+ assert(len(split_colon) == 2)
	+ atomtype = Intify(split_colon[1])
	+ if ((not (atomtype in needed_atomtypes)) and
	+ (not ((len(atomtype_selection) > 0) and
	+ BelongsToSel(atomtype, atomtype_selection)))):
	+ del(l_data_pair_coeffs[i_line])
	+ else:
	+ i_line += 1
	+
	+ # delete in_pair_coeffs for atom we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_in_pair_coeffs):
	+ line = l_in_pair_coeffs[i_line]
	+ tokens = line.strip().split()
	+ atomtype_i_str = tokens[1]
	+ atomtype_j_str = tokens[2]
	+ #if (('*' in atomtype_i_str) or
	+ # ('*' in atomtype_j_str)):
	+ # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ # ' pair_coeff command contains a \"*\" character.\n'
	+ # ' Keep in mind that using moltemplate.sh you can manually change the\n'
	+ # ' numbers assigned to each atom type (when using -a or -b). Make sure\n'
	+ # ' nor to accidentally change the order of atom types in one of these\n'
	+ # ' pair_coeff commands. For example, commands like\n'
	+ # ' pair_coeff 104 2010 0.15 3.6\n'
	+ # ' can be generated by moltemplate.sh, however\n'
	+ # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n'
	+ # ' pair_coeff 410 1020 0.15 3.6)\n'
	+ # ' Later on, you may want to check to make sure moltemplate.sh\n'
	+ # ' is not doing this. (Fortunately you never have to worry unless\n'
	+ # ' you are using the -a or -b arguments with moltemplate.sh)\n')
	+
	+ if ('*' in atomtype_i_str):
	+ atomtype_i_tokens = atomtype_i_str.split('*')
	+
	+ if atomtype_i_tokens[0] == '':
	+ if (min_sel_atomtype and
	+ (min_sel_atomtype < min_needed_atomtype)):
	+ i_a = min_sel_atomtype
	+ else:
	+ i_a = min_needed_atomtype
	+ else:
	+ i_a = Intify(atomtype_i_tokens[0])
	+
	+ if atomtype_i_tokens[1] == '':
	+ if (max_sel_atomtype and
	+ (max_sel_atomtype > max_needed_atomtype)):
	+ i_b = max_sel_atomtype
	+ else:
	+ i_b = max_needed_atomtype
	+ else:
	+ i_b = Intify(atomtype_i_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(atomtype_i_str)
	+
	+ i_a_final = None
	+ i_b_final = None
	+ for i in range(i_a, i_b+1):
	+ if ((i in needed_atomtypes) or
	+ (min_sel_atomtype and min_sel_atomtype <= i)):
	+ i_a_final = i
	+ break
	+ for i in reversed(range(i_a, i_b+1)):
	+ if ((i in needed_atomtypes) or
	+ (max_sel_atomtype and max_sel_atomtype >= i)):
	+ i_b_final = i
	+ break
	+ if i_a_final and i_b_final:
	+ if i_a_final == i_b_final:
	+ i_str = '@atom:type'+str(i_a_final)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
	+
	+
	+
	+ if ('*' in atomtype_j_str):
	+ atomtype_j_tokens = atomtype_j_str.split('*')
	+
	+ if atomtype_j_tokens[0] == '':
	+ if (min_sel_atomtype and
	+ (min_sel_atomtype < min_needed_atomtype)):
	+ j_a = min_sel_atomtype
	+ else:
	+ j_a = min_needed_atomtype
	+ else:
	+ j_a = Intify(atomtype_j_tokens[0])
	+
	+ if atomtype_j_tokens[1] == '':
	+ if (max_sel_atomtype and
	+ (max_sel_atomtype > max_needed_atomtype)):
	+ j_b = max_sel_atomtype
	+ else:
	+ j_b = max_needed_atomtype
	+ else:
	+ j_b = Intify(atomtype_j_tokens[1])
	+
	+ else:
	+ j_a = j_b = Intify(atomtype_j_str)
	+
	+ j_a_final = None
	+ j_b_final = None
	+ for j in range(j_a, j_b+1):
	+ if ((j in needed_atomtypes) or
	+ (min_sel_atomtype and min_sel_atomtype <= j)):
	+ j_a_final = j
	+ break
	+ for j in reversed(range(j_a, j_b+1)):
	+ if ((j in needed_atomtypes) or
	+ (max_sel_atomtype and max_sel_atomtype >= j)):
	+ j_b_final = j
	+ break
	+ if j_a_final and j_b_final:
	+ if j_a_final == j_b_final:
	+ j_str = '@atom:type'+str(j_a_final)
	+ tokens[1] = j_str
	+ else:
	+ j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}'
	+
	+
	+
	+ if not (i_a_final and i_b_final and j_a_final and j_b_final):
	+ del(l_in_pair_coeffs[i_line])
	+ else:
	+ tokens[1] = i_str
	+ tokens[2] = j_str
	+ l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+
	+
	+
	+ # delete mass commands for atom types we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_in_masses):
	+ line = l_in_masses[i_line]
	+ tokens = line.strip().split()
	+ atomtype_i_str = tokens[1]
	+ #if (('*' in atomtype_i_str) or
	+ # ('*' in atomtype_j_str)):
	+ # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
	+ # ' pair_coeff command contains a \"*\" character.\n'
	+ # ' Keep in mind that using moltemplate.sh you can manually change the\n'
	+ # ' numbers assigned to each atom type (when using -a or -b). Make sure\n'
	+ # ' nor to accidentally change the order of atom types in one of these\n'
	+ # ' pair_coeff commands. For example, commands like\n'
	+ # ' pair_coeff 104 2010 0.15 3.6\n'
	+ # ' can be generated by moltemplate.sh, however\n'
	+ # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n'
	+ # ' pair_coeff 410 1020 0.15 3.6)\n'
	+ # ' Later on, you may want to check to make sure moltemplate.sh\n'
	+ # ' is not doing this. (Fortunately you never have to worry unless\n'
	+ # ' you are using the -a or -b arguments with moltemplate.sh)\n')
	+
	+ if ('*' in atomtype_i_str):
	+ atomtype_i_tokens = atomtype_i_str.split('*')
	+
	+ if atomtype_i_tokens[0] == '':
	+ if (min_sel_atomtype and
	+ (min_sel_atomtype < min_needed_atomtype)):
	+ i_a = min_sel_atomtype
	+ else:
	+ i_a = min_needed_atomtype
	+ else:
	+ i_a = Intify(atomtype_i_tokens[0])
	+
	+ if atomtype_i_tokens[1] == '':
	+ if (max_sel_atomtype and
	+ (max_sel_atomtype > max_needed_atomtype)):
	+ i_b = max_sel_atomtype
	+ else:
	+ i_b = max_needed_atomtype
	+ else:
	+ i_b = Intify(atomtype_i_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(atomtype_i_str)
	+
	+ i_a_final = None
	+ i_b_final = None
	+ for i in range(i_a, i_b+1):
	+ if ((i in needed_atomtypes) or
	+ (min_sel_atomtype and min_sel_atomtype <= i)):
	+ i_a_final = i
	+ break
	+ for i in reversed(range(i_a, i_b+1)):
	+ if ((i in needed_atomtypes) or
	+ (max_sel_atomtype and max_sel_atomtype >= i)):
	+ i_b_final = i
	+ break
	+ if i_a_final and i_b_final:
	+ if i_a_final == i_b_final:
	+ i_str = '@atom:type'+str(i_a_final)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
	+
	+ if not (i_a_final and i_b_final and j_a_final and j_b_final):
	+ del(l_in_masses[i_line])
	+ else:
	+ tokens[1] = i_str
	+ l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+
	+
	+
	+ # --- BONDS AND BOND COEFFS ---
	+
	+ # delete lines from data_bonds if they involve atoms we don't care about
	+ i_line = 0
	+ while i_line < len(l_data_bonds):
	+ line = l_data_bonds[i_line]
	+ tokens = line.strip().split()
	+ assert(len(tokens) == 4)
	+
	+ bondid = Intify(tokens[0])
	+ bondtype = Intify(tokens[1])
	+ atomid1 = Intify(tokens[2])
	+ atomid2 = Intify(tokens[3])
	+ #if ((atomid1 in needed_atomids) and
	+ # (atomid2 in needed_atomids)):
	+ tokens[0] = '$bond:id'+str(bondid)
	+ tokens[1] = '@bond:type'+str(bondtype)
	+ tokens[2] = '$atom:id'+str(atomid1)
	+ tokens[3] = '$atom:type'+str(atomid2)
	+ needed_bondids.add(bondid)
	+ needed_bondtypes.add(bondtype)
	+ l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ #else:
	+ # del(l_data_bonds[i_line])
	+
	+ # delete data_bond_coeffs for bondtypes we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_bond_coeffs):
	+ line = l_data_bond_coeffs[i_line]
	+ tokens = line.strip().split()
	+ bondtype = Intify(tokens[0])
	+ if (not (bondtype in needed_bondtypes)):
	+ del(l_data_bond_coeffs[i_line])
	+ else:
	+ tokens[0] = '@bond:type'+str(bondtype)
	+ l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+ # delete in_bond_coeffs for bondtypes we don't care about anymore:
	+ for bondtype in needed_bondtypes:
	+ if type(bondtype) is int:
	+ if ((min_needed_bondtype == None) or
	+ (min_needed_bondtype > bondtype)):
	+ min_needed_bondtype = bondtype
	+ if ((max_needed_bondtype == None) or
	+ (max_needed_bondtype < bondtype)):
	+ max_needed_bondtype = bondtype
	+ i_line = 0
	+ while i_line < len(l_in_bond_coeffs):
	+ line = l_in_bond_coeffs[i_line]
	+ tokens = line.strip().split()
	+ bondtype_str = tokens[1]
	+
	+
	+ if ('*' in bondtype_str):
	+ bondtype_tokens = bondtype_str.split('*')
	+
	+ if bondtype_tokens[0] == '':
	+ i_a = min_needed_bondtype
	+ else:
	+ i_a = Intify(bondtype_tokens[0])
	+
	+ if bondtype_tokens[1] == '':
	+ i_b = max_needed_bondtype
	+ else:
	+ i_b = Intify(bondtype_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(bondtype_str)
	+
	+ if i_a < min_needed_bondtype:
	+ i_a = min_needed_bondtype
	+ if i_b > max_needed_bondtype:
	+ i_b = max_needed_bondtype
	+
	+ if i_a == i_b:
	+ i_str = '@bond:type'+str(i_a)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{bond:type'+str(j_a_final)+'}*@{bond:type'+str(j_b_final)+'}'
	+
	+ if ((i_a in needed_bondtypes) and
	+ (i_b in needed_bondtypes)):
	+ l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ else:
	+ del(l_in_bond_coeffs[i_line])
	+
	+
	+
	+ # --- ANGLES AND ANGLE COEFFS ---
	+
	+ # delete lines from data_angles if they involve atoms we don't care about
	+ i_line = 0
	+ while i_line < len(l_data_angles):
	+ line = l_data_angles[i_line]
	+ tokens = line.strip().split()
	+ assert(len(tokens) == 5)
	+
	+ angleid = Intify(tokens[0])
	+ angletype = Intify(tokens[1])
	+ atomid1 = Intify(tokens[2])
	+ atomid2 = Intify(tokens[3])
	+ atomid3 = Intify(tokens[4])
	+ #if ((atomid1 in needed_atomids) and
	+ # (atomid2 in needed_atomids)):
	+ tokens[0] = '$angle:id'+str(angleid)
	+ tokens[1] = '@angle:type'+str(angletype)
	+ tokens[2] = '$atom:id'+str(atomid1)
	+ tokens[3] = '$atom:id'+str(atomid2)
	+ tokens[4] = '$atom:id'+str(atomid3)
	+ needed_angleids.add(angleid)
	+ needed_angletypes.add(angletype)
	+ l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ #else:
	+ # del(l_data_angles[i_line])
	+
	+ # delete data_angle_coeffs for angletypes we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_angle_coeffs):
	+ line = l_data_angle_coeffs[i_line]
	+ tokens = line.strip().split()
	+ angletype = Intify(tokens[0])
	+ if (not (angletype in needed_angletypes)):
	+ del(l_data_angle_coeffs[i_line])
	+ else:
	+ tokens[0] = '@angle:type'+str(angletype)
	+ l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+ # delete in_angle_coeffs for angletypes we don't care about anymore:
	+ for angletype in needed_angletypes:
	+ if type(angletype) is int:
	+ if ((min_needed_angletype == None) or
	+ (min_needed_angletype > angletype)):
	+ min_needed_angletype = angletype
	+ if ((max_needed_angletype == None) or
	+ (max_needed_angletype < angletype)):
	+ max_needed_angletype = angletype
	+ i_line = 0
	+ while i_line < len(l_in_angle_coeffs):
	+ line = l_in_angle_coeffs[i_line]
	+ tokens = line.strip().split()
	+ angletype_str = tokens[1]
	+
	+
	+ if ('*' in angletype_str):
	+ angletype_tokens = angletype_str.split('*')
	+
	+ if angletype_tokens[0] == '':
	+ i_a = min_needed_angletype
	+ else:
	+ i_a = Intify(angletype_tokens[0])
	+
	+ if angletype_tokens[1] == '':
	+ i_b = max_needed_angletype
	+ else:
	+ i_b = Intify(angletype_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(angletype_str)
	+
	+ if i_a < min_needed_angletype:
	+ i_a = min_needed_angletype
	+ if i_b > max_needed_angletype:
	+ i_b = max_needed_angletype
	+
	+ if i_a == i_b:
	+ i_str = '@angle:type'+str(i_a)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{angle:type'+str(j_a_final)+'}*@{angle:type'+str(j_b_final)+'}'
	+
	+ if ((i_a in needed_angletypes) and
	+ (i_b in needed_angletypes)):
	+ l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ else:
	+ del(l_in_angle_coeffs[i_line])
	+
	+
	+
	+ # --- DIHEDRALS AND DIHEDRAL COEFFS ---
	+
	+ # delete lines from data_dihedrals if they involve atoms we don't care about
	+ i_line = 0
	+ while i_line < len(l_data_dihedrals):
	+ line = l_data_dihedrals[i_line]
	+ tokens = line.strip().split()
	+ assert(len(tokens) == 6)
	+
	+ dihedralid = Intify(tokens[0])
	+ dihedraltype = Intify(tokens[1])
	+ atomid1 = Intify(tokens[2])
	+ atomid2 = Intify(tokens[3])
	+ atomid3 = Intify(tokens[4])
	+ atomid4 = Intify(tokens[5])
	+ #if ((atomid1 in needed_atomids) and
	+ # (atomid2 in needed_atomids)):
	+ tokens[0] = '$dihedral:id'+str(dihedralid)
	+ tokens[1] = '@dihedral:type'+str(dihedraltype)
	+ tokens[2] = '$atom:id'+str(atomid1)
	+ tokens[3] = '$atom:id'+str(atomid2)
	+ tokens[4] = '$atom:id'+str(atomid3)
	+ tokens[5] = '$atom:id'+str(atomid4)
	+ needed_dihedralids.add(dihedralid)
	+ needed_dihedraltypes.add(dihedraltype)
	+ l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ #else:
	+ # del(l_data_dihedrals[i_line])
	+
	+ # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_dihedral_coeffs):
	+ line = l_data_dihedral_coeffs[i_line]
	+ tokens = line.strip().split()
	+ dihedraltype = Intify(tokens[0])
	+ if (not (dihedraltype in needed_dihedraltypes)):
	+ del(l_data_dihedral_coeffs[i_line])
	+ else:
	+ tokens[0] = '@dihedral:type'+str(dihedraltype)
	+ l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+ # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore:
	+ for dihedraltype in needed_dihedraltypes:
	+ if type(dihedraltype) is int:
	+ if ((min_needed_dihedraltype == None) or
	+ (min_needed_dihedraltype > dihedraltype)):
	+ min_needed_dihedraltype = dihedraltype
	+ if ((max_needed_dihedraltype == None) or
	+ (max_needed_dihedraltype < dihedraltype)):
	+ max_needed_dihedraltype = dihedraltype
	+ i_line = 0
	+ while i_line < len(l_in_dihedral_coeffs):
	+ line = l_in_dihedral_coeffs[i_line]
	+ tokens = line.strip().split()
	+ dihedraltype_str = tokens[1]
	+
	+
	+ if ('*' in dihedraltype_str):
	+ dihedraltype_tokens = dihedraltype_str.split('*')
	+
	+ if dihedraltype_tokens[0] == '':
	+ i_a = min_needed_dihedraltype
	+ else:
	+ i_a = Intify(dihedraltype_tokens[0])
	+
	+ if dihedraltype_tokens[1] == '':
	+ i_b = max_needed_dihedraltype
	+ else:
	+ i_b = Intify(dihedraltype_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(dihedraltype_str)
	+
	+ if i_a < min_needed_dihedraltype:
	+ i_a = min_needed_dihedraltype
	+ if i_b > max_needed_dihedraltype:
	+ i_b = max_needed_dihedraltype
	+
	+ if i_a == i_b:
	+ i_str = '@dihedral:type'+str(i_a)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{dihedral:type'+str(j_a_final)+'}*@{dihedral:type'+str(j_b_final)+'}'
	+
	+ if ((i_a in needed_dihedraltypes) and
	+ (i_b in needed_dihedraltypes)):
	+ l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ else:
	+ del(l_in_dihedral_coeffs[i_line])
	+
	+
	+
	+
	+
	+ # --- IMPROPERS AND IMPROPER COEFFS ---
	+
	+ # delete lines from data_impropers if they involve atoms we don't care about
	+ i_line = 0
	+ while i_line < len(l_data_impropers):
	+ line = l_data_impropers[i_line]
	+ tokens = line.strip().split()
	+ assert(len(tokens) == 6)
	+
	+ improperid = Intify(tokens[0])
	+ impropertype = Intify(tokens[1])
	+ atomid1 = Intify(tokens[2])
	+ atomid2 = Intify(tokens[3])
	+ atomid3 = Intify(tokens[4])
	+ atomid4 = Intify(tokens[5])
	+ #if ((atomid1 in needed_atomids) and
	+ # (atomid2 in needed_atomids)):
	+ tokens[0] = '$improper:id'+str(improperid)
	+ tokens[1] = '@improper:type'+str(impropertype)
	+ tokens[2] = '$atom:id'+str(atomid1)
	+ tokens[3] = '$atom:id'+str(atomid2)
	+ tokens[4] = '$atom:id'+str(atomid3)
	+ tokens[5] = '$atom:id'+str(atomid4)
	+ needed_improperids.add(improperid)
	+ needed_impropertypes.add(impropertype)
	+ l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ #else:
	+ # del(l_data_impropers[i_line])
	+
	+ # delete data_improper_coeffs for impropertypes we don't care about anymore:
	+ i_line = 0
	+ while i_line < len(l_data_improper_coeffs):
	+ line = l_data_improper_coeffs[i_line]
	+ tokens = line.strip().split()
	+ impropertype = Intify(tokens[0])
	+ if (not (impropertype in needed_impropertypes)):
	+ del(l_data_improper_coeffs[i_line])
	+ else:
	+ tokens[0] = '@improper:type'+str(impropertype)
	+ l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+
	+ # delete in_improper_coeffs for impropertypes we don't care about anymore:
	+ for impropertype in needed_impropertypes:
	+ if type(impropertype) is int:
	+ if ((min_needed_impropertype == None) or
	+ (min_needed_impropertype > impropertype)):
	+ min_needed_impropertype = impropertype
	+ if ((max_needed_impropertype == None) or
	+ (max_needed_impropertype < impropertype)):
	+ max_needed_impropertype = impropertype
	+ i_line = 0
	+ while i_line < len(l_in_improper_coeffs):
	+ line = l_in_improper_coeffs[i_line]
	+ tokens = line.strip().split()
	+ impropertype_str = tokens[1]
	+
	+
	+ if ('*' in impropertype_str):
	+ impropertype_tokens = impropertype_str.split('*')
	+
	+ if impropertype_tokens[0] == '':
	+ i_a = min_needed_impropertype
	+ else:
	+ i_a = Intify(impropertype_tokens[0])
	+
	+ if impropertype_tokens[1] == '':
	+ i_b = max_needed_impropertype
	+ else:
	+ i_b = Intify(impropertype_tokens[1])
	+
	+ else:
	+ i_a = i_b = Intify(impropertype_str)
	+
	+ if i_a < min_needed_impropertype:
	+ i_a = min_needed_impropertype
	+ if i_b > max_needed_impropertype:
	+ i_b = max_needed_impropertype
	+
	+ if i_a == i_b:
	+ i_str = '@improper:type'+str(i_a)
	+ tokens[1] = i_str
	+ else:
	+ i_str = '@{improper:type'+str(j_a_final)+'}*@{improper:type'+str(j_b_final)+'}'
	+
	+ if ((i_a in needed_impropertypes) and
	+ (i_b in needed_impropertypes)):
	+ l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
	+ i_line += 1
	+ else:
	+ del(l_in_improper_coeffs[i_line])
	+
	+
	+
	+
	+
	+
	+
	+
	+ if not some_pair_coeffs_read:
	+ sys.stderr.write('Warning: No \"pair coeffs\" set.\n'
	+ ' (No interactions between non-bonded atoms defined.)\n')
	+
	+ #sys.stderr.write('Writing ttree data to standard out.\n'
	+ # ' You can redirect this to a file using:\n'+
	+ # ' '+' '.join(sys.argv)+' > filename.ttree\n'
	+ # ' ----------------------\n')
	+
	+ if mol_name != '':
	+ sys.stdout.write(mol_name + ' {\n')
	+ if len(l_data_masses) > 0:
	+ l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n')
	+ l_data_masses.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_masses))
	+ if len(l_data_bond_coeffs) > 0:
	+ l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n')
	+ l_data_bond_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_bond_coeffs))
	+ if len(l_data_angle_coeffs) > 0:
	+ l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n')
	+ l_data_angle_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angle_coeffs))
	+ if len(l_data_dihedral_coeffs) > 0:
	+ l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n')
	+ l_data_dihedral_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_dihedral_coeffs))
	+ if len(l_data_improper_coeffs) > 0:
	+ l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n')
	+ l_data_improper_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_improper_coeffs))
	+ if len(l_data_pair_coeffs) > 0:
	+ l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n')
	+ l_data_pair_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_pair_coeffs))
	+
	+ # class2 force fields:
	+ if len(l_data_bondbond_coeffs) > 0:
	+ l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n')
	+ l_data_bondbond_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_bondbond_coeffs))
	+ if len(l_data_bondangle_coeffs) > 0:
	+ l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n')
	+ l_data_bondangle_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_bondangle_coeffs))
	+ if len(l_data_middlebondtorsion_coeffs) > 0:
	+ l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n')
	+ l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs))
	+ if len(l_data_endbondtorsion_coeffs) > 0:
	+ l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n')
	+ l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_endbondtorsion_coeffs))
	+ if len(l_data_angletorsion_coeffs) > 0:
	+ l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n')
	+ l_data_angletorsion_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angletorsion_coeffs))
	+ if len(l_data_angleangletorsion_coeffs) > 0:
	+ l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n')
	+ l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angleangletorsion_coeffs))
	+ if len(l_data_bondbond13_coeffs) > 0:
	+ l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n')
	+ l_data_bondbond13_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_bondbond13_coeffs))
	+ if len(l_data_angleangle_coeffs) > 0:
	+ l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n')
	+ l_data_angleangle_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angleangle_coeffs))
	+
	+ # automatic generation of bonded interactions by type:
	+ if len(l_data_angles_by_type) > 0:
	+ l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n')
	+ l_data_angles_by_type.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angles_by_type))
	+ if len(l_data_dihedrals_by_type) > 0:
	+ l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n')
	+ l_data_dihedrals_by_type.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_dihedrals_by_type))
	+ if len(l_data_impropers_by_type) > 0:
	+ l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n')
	+ l_data_impropers_by_type.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_impropers_by_type))
	+
	+ if len(l_data_atoms) > 0:
	+ l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n')
	+ l_data_atoms.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_atoms))
	+ else:
	+ sys.stderr.write('Warning: missing \"Atoms\" section.\n'
	+ ' (Did you include a LAMMPS data file in your argument list?)\n')
	+
	+ # non-point-like particles
	+ if len(l_data_ellipsoids) > 0:
	+ l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n')
	+ l_data_ellipsoids.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_ellipsoids))
	+ if len(l_data_lines) > 0:
	+ l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n')
	+ l_data_lines.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_lines))
	+ if len(l_data_triangles) > 0:
	+ l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n')
	+ l_data_triangles.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_triangles))
	+
	+ if len(l_data_velocities) > 0:
	+ l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n')
	+ l_data_velocities.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_velocities))
	+ if len(l_data_bonds) > 0:
	+ l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n')
	+ l_data_bonds.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_bonds))
	+ if len(l_data_angles) > 0:
	+ l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n')
	+ l_data_angles.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_angles))
	+ if len(l_data_dihedrals) > 0:
	+ l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n')
	+ l_data_dihedrals.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_dihedrals))
	+ if len(l_data_impropers) > 0:
	+ l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n')
	+ l_data_impropers.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_data_impropers))
	+ if len(l_in_pair_coeffs) > 0:
	+ l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_pair_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_pair_coeffs))
	+ if len(l_in_bond_coeffs) > 0:
	+ l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_bond_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_bond_coeffs))
	+ if len(l_in_angle_coeffs) > 0:
	+ l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_angle_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_angle_coeffs))
	+ if len(l_in_dihedral_coeffs) > 0:
	+ l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_dihedral_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_dihedral_coeffs))
	+ if len(l_in_improper_coeffs) > 0:
	+ l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_improper_coeffs.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_improper_coeffs))
	+ if len(l_in_masses) > 0:
	+ l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_masses.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_masses))
	+
	+ if len(l_in_settings) > 0:
	+ l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
	+ l_in_settings.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_settings))
	+ if len(l_in_init) > 0:
	+ l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n')
	+ l_in_init.append((' '*cindent)+'}\n')
	+ sys.stdout.write('\n')
	+ sys.stdout.write(''.join(l_in_init))
	+
	+ if mol_name != '':
	+ sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n')
	+
	+except (ValueError, InputError) as err:
	+ sys.stderr.write('\n'+str(err)+'\n')
	+ sys.exit(-1)
	diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py
	new file mode 100755
	index 000000000..24951e78a
	--- /dev/null
	+++ b/tools/moltemplate/src/lttree.py
	@@ -0,0 +1,732 @@
	+#!/usr/bin/env python
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2011, Regents of the University of California
	+# All rights reserved.
	+
	+"""
	+lttree.py
	+
	+lttree.py is an extension of the generic ttree.py program.
	+This version can understand and manipulate ttree-style templates which
	+are specialized for storing molecule-specific data for use in LAMMPS.
	+
	+The main difference between lttree.py and ttree.py is:
	+Unlike ttree.py, lttree.py understands rigid-body movement commands like
	+"rot()" and "move()" which allows it to reorient and move each copy
	+of a molecule to a new location. (ttree.py just ignores these commands.
	+Consequently LAMMPS input file (fragments) created with ttree.py have
	+invalid (overlapping) atomic coordinates and must be modified or aguemted
	+later (by loading atomic coordinates from a PDB file or an XYZ file).
	+lttree.py understands the "Data Atoms" section of a LAMMPS
	+data file (in addition to the various "atom_styles" which effect it).
	+
	+Additional LAMMPS-specific features may be added in the future.
	+
	+"""
	+
	+import sys
	+from ttree import *
	+from lttree_styles import *
	+from ttree_matrix_stack import *
	+
	+try:
	+ unicode
	+except NameError:
	+ # Python 3
	+ basestring = unicode = str
	+
	+
	+data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data.
	+
	+
	+
	+class LttreeSettings(BasicUISettings):
	+ def __init__(self,
	+ user_bindings_x=None,
	+ user_bindings=None,
	+ order_method='by_command'):
	+
	+ BasicUISettings.__init__(self,
	+ user_bindings_x,
	+ user_bindings,
	+ order_method)
	+
	+ # The following new member data indicate which columns store
	+ # LAMMPS-specific information.
	+ # The next 6 members store keep track of the different columns
	+ # of the "Data Atoms" section of a LAMMPS data file:
	+ self.column_names = [] #<--A list of column names (optional)
	+ self.ii_coords=[] #<--A list of triplets of column indexes storing coordinate data
	+ self.ii_vects=[] #<--A list of triplets of column indexes storing directional data
	+ # (such as dipole or ellipsoid orientations)
	+ self.i_atomid=None #<--An integer indicating which column has the atomid
	+ self.i_atomtype=None #<--An integer indicating which column has the atomtype
	+ self.i_molid=None #<--An integer indicating which column has the molid, if applicable
	+
	+
	+
	+
	+def LttreeParseArgs(argv, settings):
	+
	+ BasicUIParseArgs(argv, settings)
	+
	+ # Loop over the remaining arguments not processed yet.
	+ # These arguments are specific to the lttree.py program
	+ # and are not understood by ttree.py:
	+ i = 1
	+ while i < len(argv):
	+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
	+ if ((argv[i].lower() == '-atomstyle') or
	+ (argv[i].lower() == '-atom-style') or
	+ (argv[i].lower() == '-atom_style')):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
	+ ' (Or single quoted string which includes a space-separated\n'
	+ ' list of column names.)\n')
	+ settings.column_names = AtomStyle2ColNames(argv[i+1])
	+ sys.stderr.write('\n \"'+data_atoms+'\" column format:\n')
	+ sys.stderr.write(' '+(' '.join(settings.column_names))+'\n\n')
	+ settings.ii_coords = ColNames2Coords(settings.column_names)
	+ settings.ii_vects = ColNames2Vects(settings.column_names)
	+ settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
	+ del(argv[i:i+2])
	+ elif (argv[i].lower() == '-icoord'):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
	+ ' corresponding to column numbers for coordinates in\n'
	+ ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n')
	+ ilist = argv[i+1].split()
	+ if (len(ilist) % 3) != 0:
	+ raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
	+ ' This is usually a list of 3 integers, but it can contain more.\n'
	+ ' The number of cooridnate columns must be divisible by 3,\n'
	+ ' (even if the simulation is in 2 dimensions)\n')
	+ settings.iaffinevects = []
	+ for i in range(0, len(ilist)/3):
	+ cols = [int(ilist[3*i])+1,
	+ int(ilist[3*i+1])+1,
	+ int(ilist[3*i+2])+1]
	+ settings.iaffinevects.append(cols)
	+ del(argv[i:i+2])
	+ elif (argv[i].lower() == '-ivect'):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
	+ ' corresponding to column numbers for direction vectors in\n'
	+ ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n')
	+ ilist = argv[i+1].split()
	+ if (len(ilist) % 3) != 0:
	+ raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
	+ ' This is usually a list of 3 integers, but it can contain more.\n'
	+ ' The number of cooridnate columns must be divisible by 3,\n'
	+ ' (even if the simulation is in 2 dimensions)\n')
	+ settings.ivects = []
	+ for i in range(0, len(ilist)/3):
	+ cols = [int(ilist[3*i])+1,
	+ int(ilist[3*i+1])+1,
	+ int(ilist[3*i+2])+1]
	+ settings.ivects.append(cols)
	+ del(argv[i:i+2])
	+ elif ((argv[i].lower() == '-iatomid') or
	+ (argv[i].lower() == '-iid') or
	+ (argv[i].lower() == '-iatom-id')):
	+ if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
	+ ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
	+ ' LAMMPS data file contains the atom id number (typically 1).\n'
	+ ' (This argument is unnecessary if you use the -atomstyle argument.)\n')
	+ i_atomid = int(argv[i+1])-1
	+ del(argv[i:i+2])
	+ elif ((argv[i].lower() == '-iatomtype') or
	+ (argv[i].lower() == '-itype') or
	+ (argv[i].lower() == '-iatom-type')):
	+ if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
	+ ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
	+ ' LAMMPS data file contains the atom type.\n'
	+ ' (This argument is unnecessary if you use the -atomstyle argument.)\n')
	+ i_atomtype = int(argv[i+1])-1
	+ del(argv[i:i+2])
	+ elif ((argv[i].lower() == '-imolid') or
	+ (argv[i].lower() == '-imol') or
	+ (argv[i].lower() == '-imol-id') or
	+ (argv[i].lower() == '-imoleculeid') or
	+ (argv[i].lower() == '-imolecule-id')):
	+ if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
	+ ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
	+ ' LAMMPS data file contains the molecule id number.\n'
	+ ' (This argument is unnecessary if you use the -atomstyle argument.)\n')
	+ i_molid = int(argv[i+1])-1
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i][0] == '-') and (__name__ == "__main__")):
	+ #elif (__name__ == "__main__"):
	+ raise InputError('Error('+__file__+'):\n'
	+ 'Unrecogized command line argument \"'+argv[i]+'\"\n')
	+ else:
	+ i += 1
	+
	+
	+ if __name__ == "__main__":
	+
	+ # Instantiate the lexer we will be using.
	+ # (The lexer's __init__() function requires an openned file.
	+ # Assuming __name__ == "__main__", then the name of that file should
	+ # be the last remaining (unprocessed) argument in the argument list.
	+ # Otherwise, then name of that file will be determined later by the
	+ # python script which imports this module, so we let them handle it.)
	+
	+ if len(argv) == 1:
	+ raise InputError('Error: This program requires at least one argument\n'
	+ ' the name of a file containing ttree template commands\n')
	+ elif len(argv) == 2:
	+ try:
	+ settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
	+ except IOError:
	+ sys.stderr.write('Error: unable to open file\n'
	+ ' \"'+argv[1]+'\"\n'
	+ ' for reading.\n')
	+ sys.exit(1)
	+ del(argv[1:2])
	+
	+ else:
	+ # if there are more than 2 remaining arguments,
	+ problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
	+ raise InputError('Syntax Error('+__file__+'):\n\n'
	+ ' Problem with argument list.\n'
	+ ' The remaining arguments are:\n\n'
	+ ' '+(' '.join(problem_args))+'\n\n'
	+ ' (The actual problem may be earlier in the argument list.\n'
	+ ' If these arguments are source files, then keep in mind\n'
	+ ' that this program can not parse multiple source files.)\n'
	+ ' Check the syntax of the entire argument list.\n')
	+
	+
	+
	+ if len(settings.ii_coords) == 0:
	+ sys.stderr.write('########################################################\n'
	+ '## WARNING: atom_style unspecified ##\n'
	+ '## --> \"'+data_atoms+'\" column data has an unknown format ##\n'
	+ '## Assuming atom_style = \"full\" ##\n'
	+ # '########################################################\n'
	+ # '## To specify the \"'+data_atoms+'\" column format you can: ##\n'
	+ # '## 1) Use the -atomstyle \"STYLE\" argument ##\n'
	+ # '## where \"STYLE\" is a string indicating a LAMMPS ##\n'
	+ # '## atom_style, including hybrid styles.(Standard ##\n'
	+ # '## atom styles defined in 2011 are supported.) ##\n'
	+ # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n'
	+ # '## where \"COL_LIST" is a quoted list of strings ##\n'
	+ # '## indicating the name of each column. ##\n'
	+ # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n'
	+ # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n'
	+ # '## are interpreted as direction vectors. ##\n'
	+ # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n'
	+ # '## where \"cx cy cz\" is a list of integers ##\n'
	+ # '## indicating the column numbers for the x,y,z ##\n'
	+ # '## coordinates of each atom. ##\n'
	+ # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n'
	+ # '## where \"cmux cmuy cmuz...\" is a list of ##\n'
	+ # '## integers indicating the column numbers for ##\n'
	+ # '## the vector that determines the direction of a ##\n'
	+ # '## dipole or ellipsoid (ie. a rotateable vector).##\n'
	+ # '## (More than one triplet can be specified. The ##\n'
	+ # '## number of entries must be divisible by 3.) ##\n'
	+ #'## 5) Include a ##\n'
	+ #'## write(\"Init.txt\"){atom_style ...} ##\n'
	+ #'## statement in your .ttree file. ##\n'
	+ '########################################################\n')
	+
	+ # The default atom_style is "full"
	+ settings.column_names = AtomStyle2ColNames('full')
	+ settings.ii_coords = ColNames2Coords(settings.column_names)
	+ settings.ii_vects = ColNames2Vects(settings.column_names)
	+ settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
	+
	+
	+
	+
	+
	+
	+
	+
	+
	+def TransformAtomText(text, matrix):
	+ """ Apply transformations to the coordinates and other vector degrees
	+ of freedom stored in the \"Data Atoms\" section of a LAMMPS data file.
	+ This is the \"text\" argument.
	+ The \"matrix\" stores the aggregate sum of combined transformations
	+ to be applied.
	+
	+ """
	+
	+ #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
	+
	+ lines = text.split('\n')
	+ for i in range(0, len(lines)):
	+ line = lines[i]
	+ columns = line.split()
	+ if len(columns) > 0:
	+ if len(columns) == len(settings.column_names)+3:
	+ raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n'
	+ ' within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
	+ ' Instead please add the appropriate offsets (these offsets\n'
	+ ' should be multiples of the cell size) to the atom coordinates\n'
	+ ' in the data file, and eliminate the extra columns. Then try again.\n'
	+ ' (If you get this message often, email me and I\'ll fix this limitation.)')
	+ if len(columns) < len(settings.column_names):
	+ raise InputError('Error: The number of columns in your data file does not\n'
	+ ' match the LAMMPS atom_style you selected.\n'
	+ ' Use the -atomstyle <style> command line argument.\n')
	+ x0 = [0.0, 0.0, 0.0]
	+ x = [0.0, 0.0, 0.0]
	+ # Atomic coordinates transform using "affine" transformations
	+ # (translations plus rotations [or other linear transformations])
	+ for cxcycz in settings.ii_coords:
	+ for d in range(0,3):
	+ x0[d] = float(columns[cxcycz[d]])
	+ AffineTransform(x, matrix, x0) # x = matrix * x0 + b
	+ for d in range(0,3): #("b" is part of "matrix")
	+ columns[cxcycz[d]] = str(x[d])
	+ # Dipole moments and other direction-vectors
	+ # are not effected by translational movement
	+ for cxcycz in settings.ii_vects:
	+ for d in range(0,3):
	+ x0[d] = float(columns[cxcycz[d]])
	+ LinearTransform(x, matrix, x0) # x = matrix * x0
	+ for d in range(0,3):
	+ columns[cxcycz[d]] = str(x[d])
	+ lines[i] = ' '.join(columns)
	+ return '\n'.join(lines)
	+
	+
	+
	+def CalcCM(text_Atoms,
	+ text_Masses=None,
	+ settings=None):
	+ types2masses = None
	+ # Loop through the "Masses" section: what is the mass of each atom type?
	+ if text_Masses != None:
	+ types2masses = {}
	+ lines = text_Masses.split('\n')
	+ for i in range(0, len(lines)):
	+ line = lines[i]
	+ columns = line.split()
	+ if len(columns) == 2:
	+ atomtype = columns[0]
	+ m = float(columns[1])
	+ types2masses[atomtype] = m
	+
	+ lines = text_Atoms.split('\n')
	+ # Pass 1 through the "Data Atoms" section: Determine each atom's mass
	+ if text_Masses != None:
	+ assert(settings != None)
	+ for i in range(0, len(lines)):
	+ line = lines[i]
	+ columns = line.split()
	+ atomid = columns[settings.i_atomid]
	+ atomtype = columns[settings.i_atomtype]
	+ if atomtype not in types2masses[atomtype]:
	+ raise InputError('Error(lttree): You have neglected to define the mass of atom type: \"'+atomtype+'\"\n'
	+ 'Did you specify the mass of every atom type using write(\"Masses\"){}?')
	+ atomid2mass[atomid] = atomtype2mass[atomtype]
	+
	+ # Pass 2 through the "Data Atoms" section: Find the center of mass.
	+ for i in range(0, len(lines)):
	+ line = lines[i]
	+ columns = line.split()
	+ if len(columns) > 0:
	+ if len(columns) == len(settings.column_names)+3:
	+ raise InputError('Error: lttree.py does not yet support integer unit-cell counters (ix, iy, iz)\n'
	+ ' within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
	+ ' Instead please add the appropriate offsets (these offsets\n'
	+ ' should be multiples of the cell size) to the atom coordinates\n'
	+ ' in the data file, and eliminate the extra columns. Then try again.\n'
	+ ' (If you get this message often, email me and I\'ll fix this limitation.)')
	+ if len(columns) != len(settings.column_names):
	+ raise InputError('Error: The number of columns in your data file does not\n'
	+ ' match the LAMMPS atom_style you selected.\n'
	+ ' Use the -atomstyle <style> command line argument.\n')
	+ x = [0.0, 0.0, 0.0]
	+ if atomids2masses != None:
	+ m = atomids2masses[atomid]
	+ else:
	+ m = 1.0
	+ tot_m += m
	+ for cxcycz in settings.ii_coords:
	+ for d in range(0,3):
	+ x[d] = float(columns[cxcycz[d]])
	+ tot_x[d] += x[d]
	+ # Note: dipole moments and other direction vectors don't effect
	+ # the center of mass. So I commented out the loop below.
	+ #for cxcycz in settings.ii_vects:
	+ # for d in range(0,3):
	+ # v[d] = float(columns[cxcycz[d]])
	+ lines[i] = ' '.join(columns)
	+
	+ xcm = [0.0, 0.0, 0.0]
	+ for d in range(0,3):
	+ xcm[d] = tot_x[d] / tot_m
	+ return xcm
	+
	+
	+
	+def _ExecCommands(command_list,
	+ index,
	+ global_files_content,
	+ settings,
	+ matrix_stack,
	+ current_scope_id=None,
	+ substitute_vars=True):
	+ """
	+ _ExecCommands():
	+ The argument "commands" is a nested list of lists of
	+ "Command" data structures (defined in ttree.py).
	+
	+ Carry out the write() and write_once() commands (which
	+ write out the contents of the templates contain inside them).
	+ Instead of writing the files, save their contents in a string.
	+
	+ The argument "global_files_content" should be of type defaultdict(list)
	+ It is an associative array whose key is a string (a filename)
	+ and whose value is a lists of strings (of rendered templates).
	+
	+ """
	+ files_content = defaultdict(list)
	+ postprocessing_commands = []
	+
	+ while index < len(command_list):
	+ command = command_list[index]
	+ index += 1
	+
	+ # For debugging only
	+ #if ((not isinstance(command, StackableCommand)) and
	+ # (not isinstance(command, ScopeCommand))):
	+ sys.stderr.write(str(command)+'\n')
	+
	+
	+ if isinstance(command, PopCommand):
	+ assert(current_scope_id != None)
	+ if command.context_node == None:
	+ command.context_node = current_scope_id
	+ if isinstance(command, PopRightCommand):
	+ matrix_stack.PopRight(which_stack = command.context_node)
	+ elif isinstance(command, PopLeftCommand):
	+ matrix_stack.PopLeft(which_stack = command.context_node)
	+ else:
	+ assert(False)
	+
	+ elif isinstance(command, PushCommand):
	+ assert(current_scope_id != None)
	+ if command.context_node == None:
	+ command.context_node = current_scope_id
	+ # Some commands are post-processing commands, and must be
	+ # carried out AFTER all the text has been rendered. For example
	+ # the "movecm(0,0,0)" waits until all of the coordinates have
	+ # been rendered, calculates the center-of-mass, and then applies
	+ # a translation moving the center of mass to the origin (0,0,0).
	+ # We need to figure out which of these commands need to be
	+ # postponed, and which commands can be carried out now.
	+ # ("now"=pushing transformation matrices onto the matrix stack).
	+ # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY
	+ transform_list = command.contents.split('.')
	+ transform_blocks = []
	+ i_post_process = -1
	+ # Example: Suppose:
	+ #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)'
	+ # then
	+ #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)']
	+ # Note: the first command 'rot(30,0,0,1)' is carried out now.
	+ # The remaining commands are carried out during post-processing,
	+ # (when processing the "ScopeEnd" command.
	+ #
	+ # We break up the commands into "blocks" separated by center-
	+ # of-mass transformations ('movecm', 'rotcm', or 'scalecm')
	+ #
	+ # transform_blocks = ['.rot(30,0,0,1)',
	+ # '.movecm(0,0,0).rot(45,1,0,0)',
	+ # '.scalecm(2.0).move(-2,1,0)']
	+
	+ i = 0
	+ while i < len(transform_list):
	+ transform_block = ''
	+ while i < len(transform_list):
	+ transform = transform_list[i]
	+ i += 1
	+ if transform != '':
	+ transform_block += '.' + transform
	+ transform = transform.split('(')[0]
	+ if ((transform == 'movecm') or
	+ (transform == 'rotcm') or
	+ (transform == 'scalecm')):
	+ break
	+ transform_blocks.append(transform_block)
	+
	+ if len(postprocessing_commands) == 0:
	+ # The first block (before movecm, rotcm, or scalecm)
	+ # can be executed now by modifying the matrix stack.
	+ if isinstance(command, PushRightCommand):
	+ matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'),
	+ command.srcloc,
	+ which_stack=command.context_node)
	+ elif isinstance(command, PushLeftCommand):
	+ matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'),
	+ command.srcloc,
	+ which_stack=command.context_node)
	+ # Everything else must be saved for later.
	+ postprocessing_blocks = transform_blocks[1:]
	+ else:
	+ # If we already encountered a "movecm" "rotcm" or "scalecm"
	+ # then all of the command blocks must be handled during
	+ # postprocessing.
	+ postprocessing_blocks = transform_blocks
	+
	+ for transform_block in postprocessing_blocks:
	+ assert(isinstance(block, basestring))
	+ if isinstance(command, PushRightCommand):
	+ postprocessing_commands.append(PushRightCommand(transform_block,
	+ command.srcloc,
	+ command.context_node))
	+ elif isinstance(command, PushLeftCommand):
	+ postprocessing_commands.append(PushLeftCommand(transform_block,
	+ command.srcloc,
	+ command.context_node))
	+
	+
	+ elif isinstance(command, WriteFileCommand):
	+
	+ if ((len(command.tmpl_list) > 1) and
	+ (isinstance(command.tmpl_list[1], VarRef)) and
	+ (command.tmpl_list[1].binding.full_name == '$/atom:polymer/monomers[6]/CA')):
	+ pass
	+
	+ # --- Throw away lines containin references to deleted variables:---
	+
	+ # First: To edit the content of a template,
	+ # you need to make a deep local copy of it
	+ tmpl_list = []
	+ for entry in command.tmpl_list:
	+ if isinstance(entry, TextBlock):
	+ tmpl_list.append(TextBlock(entry.text,
	+ entry.locBeg,
	+ entry.locEnd))
	+ else:
	+ tmpl_list.append(entry)
	+
	+
	+ # Now throw away lines with deleted variables
	+
	+ DeleteLinesWithBadVars(tmpl_list)
	+
	+ # --- Now render the text ---
	+ text = Render(tmpl_list,
	+ substitute_vars)
	+
	+ # ---- Coordinates of the atoms, must be rotated
	+ # and translated after rendering.
	+ # In addition, other vectors (dipoles, ellipsoid orientations)
	+ # must be processed.
	+ # This requires us to re-parse the contents of this text
	+ # (after it has been rendered), and apply these transformations
	+ # before passing them on to the caller.
	+ if command.file_name == data_atoms:
	+ text = TransformAtomText(text, matrix_stack.M)
	+
	+ files_content[command.file_name].append(text)
	+
	+
	+ elif isinstance(command, ScopeBegin):
	+
	+ if isinstance(command.node, InstanceObj):
	+ if ((command.node.children != None) and
	+ (len(command.node.children) > 0)):
	+ matrix_stack.PushStack(command.node)
	+
	+ # "command_list" is a long list of commands.
	+ # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose
	+ # the commands which are issued for a single class or
	+ # class instance. _ExecCommands() carries out the commands for
	+ # a single class/instance. If we reach a ScopeBegin(),
	+ # then recursively process the commands belonging to the child.
	+ index = _ExecCommands(command_list,
	+ index,
	+ files_content,
	+ settings,
	+ matrix_stack,
	+ command.node,
	+ substitute_vars)
	+
	+ elif isinstance(command, ScopeEnd):
	+ if 'Data Atoms' in files_content:
	+ for ppcommand in postprocessing_commands:
	+ if 'Data Masses' in files_content:
	+ xcm = CalcCM(files_content['Data Atoms'],
	+ files_content['Data Masses'],
	+ settings)
	+ else:
	+ xcm = CalcCM(files_content['Data Atoms'])
	+ if isinstance(ppcommand, PushRightCommand):
	+ matrix_stack.PushCommandsRight(ppcommand.contents,
	+ ppcommand.srcloc,
	+ xcm,
	+ which_stack=command.context_node)
	+ elif isinstance(ppcommand, PushLeftCommand):
	+ matrix_stack.PushCommandsLeft(ppcommand.contents,
	+ ppcommand.srcloc,
	+ xcm,
	+ which_stack=command.context_node)
	+ files_content['Data Atoms'] = \
	+ TransformAtomText(Files_content['Data Atoms'],
	+ matrix_stack.M)
	+
	+ for ppcommand in postprocessing_commands:
	+ matrix_stack.Pop(which_stack = command.context_node)
	+ #(same as PopRight())
	+
	+ if isinstance(command.node, InstanceObj):
	+ if ((command.node.children != None) and
	+ (len(command.node.children) > 0)):
	+ matrix_stack.PopStack()
	+
	+ # "ScopeEnd" means we're done with this class/instance.
	+ break
	+
	+ else:
	+ assert(False)
	+ # no other command types allowed at this point
	+
	+
	+ # After processing the commands in this list,
	+ # merge the templates with the callers template list
	+ for file_name, tmpl_list in files_content.items():
	+ global_files_content[file_name] += \
	+ files_content[file_name]
	+
	+ return index
	+
	+
	+
	+def ExecCommands(commands,
	+ files_content,
	+ settings,
	+ substitute_vars=True):
	+
	+ matrix_stack = MultiAffineStack()
	+
	+ index = _ExecCommands(commands,
	+ 0,
	+ files_content,
	+ settings,
	+ matrix_stack,
	+ None,
	+ substitute_vars)
	+ assert(index == len(commands))
	+
	+
	+
	+
	+def WriteFiles(files_content, suffix='', write_to_stdout=True):
	+ for file_name, str_list in files_content.items():
	+ if file_name != None:
	+ out_file = None
	+ if file_name == '':
	+ if write_to_stdout:
	+ out_file = sys.stdout
	+ else:
	+ out_file = open(file_name+suffix, 'a')
	+ if out_file != None:
	+ out_file.write(''.join(str_list))
	+ if file_name != '':
	+ out_file.close()
	+
	+
	+
	+
	+if __name__ == "__main__":
	+
	+ """
	+ This is is a "main module" wrapper for invoking lttree.py
	+ as a stand alone program. This program:
	+
	+ 1)reads a ttree file,
	+ 2)constructs a tree of class definitions (g_objectdefs)
	+ 3)constructs a tree of instantiated class objects (g_objects),
	+ 4)automatically assigns values to the variables,
	+ 5)and carries out the "write" commands to write the templates a file(s).
	+
	+ """
	+ g_program_name = 'lttree.py'
	+ g_date_str = '2012-10-19'
	+ g_version_str = '0.35'
	+
	+ ####### Main Code Below: #######
	+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
	+ sys.stderr.write('\n(python version '+str(sys.version)+')\n')
	+ if sys.version < '2.6':
	+ raise InputError('Error: Alas, you must upgrade to a newever version of python.')
	+
	+ try:
	+
	+ #settings = BasicUISettings()
	+ #BasicUIParseArgs(sys.argv, settings)
	+ settings = LttreeSettings()
	+ LttreeParseArgs(sys.argv, settings)
	+
	+ # Data structures to store the class definitionss and instances
	+ g_objectdefs = StaticObj('', None) # The root of the static tree
	+ # has name '' (equivalent to '/')
	+ g_objects = InstanceObj('', None) # The root of the instance tree
	+ # has name '' (equivalent to '/')
	+
	+ # A list of commands to carry out
	+ g_static_commands = []
	+ g_instance_commands = []
	+
	+
	+ BasicUI(settings,
	+ g_objectdefs,
	+ g_objects,
	+ g_static_commands,
	+ g_instance_commands)
	+
	+ # Now, carry out the commands
	+ # This involves rendering the templates and post-processing them.
	+
	+ sys.stderr.write(' done\nbuilding templates...')
	+
	+ files_content = defaultdict(list)
	+
	+ ExecCommands(g_static_commands,
	+ files_content,
	+ settings,
	+ False)
	+ ExecCommands(g_instance_commands,
	+ files_content,
	+ settings,
	+ False)
	+
	+ # Erase the files that will be written to:
	+ sys.stderr.write(' done\nwriting templates...')
	+ EraseTemplateFiles(g_static_commands)
	+ EraseTemplateFiles(g_instance_commands)
	+
	+ # Write the files as templates
	+ # (with the original variable names present)
	+ WriteFiles(files_content, suffix=".template", write_to_stdout=False)
	+
	+ # Write the files with the variables substituted by values
	+ sys.stderr.write(' done\nbuilding and rendering templates...')
	+ files_content = defaultdict(list)
	+ ExecCommands(g_static_commands, files_content, settings, True)
	+ ExecCommands(g_instance_commands, files_content, settings, True)
	+ sys.stderr.write(' done\nwriting rendered templates...\n')
	+ WriteFiles(files_content)
	+
	+ sys.stderr.write(' done\n')
	+
	+ except (ValueError, InputError) as err:
	+ sys.stderr.write('\n\n'+str(err)+'\n')
	+ sys.exit(-1)
	+
	diff --git a/tools/moltemplate/src/lttree_check.py b/tools/moltemplate/src/lttree_check.py
	new file mode 100755
	index 000000000..ec3e5c569
	--- /dev/null
	+++ b/tools/moltemplate/src/lttree_check.py
	@@ -0,0 +1,859 @@
	+#!/usr/bin/env python
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2011, Regents of the University of California
	+# All rights reserved.
	+
	+"""
	+ltree_check.py
	+
	+The original lttree-file format supports any variables or file names.
	+However if you plan to process lttree-files using lttree.py, then
	+lttree.py requires that variables and file names obey certain naming
	+conventions.
	+This program makes an attempt to check that the variables and file names
	+which appear in an "lttree" file are not mispelled (or miscapitlised).
	+(This is not the pretiest code I've ever written.)
	+
	+"""
	+
	+
	+import sys
	+#from ttree import *
	+from lttree_styles import *
	+from lttree import *
	+from ttree_lex import InputError
	+
	+if sys.version < '2.6':
	+ raise InputError('Error: Alas, you must upgrade to a newever version of python.')
	+
	+
	+def CheckVarNames(prefix, descr_str, suffix, srcloc):
	+ """ Check the name of variables in a lttree-file to confirm
	+ that they follow the conventions used by lttree.
	+ Almost any variable/category name is permitted, except for
	+ names which closely match those reserved by lttree.
	+
	+ """
	+
	+ cat_name, cat_ptkns, leaf_ptkns = \
	+ DescrToCatLeafPtkns(descr_str,
	+ srcloc)
	+
	+ if (cat_name.lower()=='mol'):
	+ if (cat_name != 'mol'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Perhaps you meant \"mol\"?')
	+
	+ elif (cat_name.lower()=='group'):
	+ if (cat_name != 'group'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Perhaps you meant \"group\"?')
	+ elif (cat_name.lower()=='fix'):
	+ if (cat_name != 'fix'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Use \"fix\" instead.')
	+ elif (cat_name.lower()=='atom'):
	+ if (cat_name != 'atom'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Illegal lttree variable category: \"'+cat_name+'\"\n'+
	+ 'Use \"atom\" instead.')
	+ elif (cat_name.lower()=='bond'):
	+ if (cat_name != 'bond'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Use \"bond\" instead.')
	+ elif (cat_name.lower()=='angle'):
	+ if (cat_name != 'angle'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Use \"angle\" instead.')
	+ elif (cat_name.lower()=='dihedral'):
	+ if (cat_name != 'dihedral'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Use \"dihedral\" instead.')
	+ elif (cat_name.lower()=='improper'):
	+ if (cat_name != 'improper'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Variable category: \"'+cat_name+'\" does not match, yet overlaps\n'+
	+ 'closely with a reserved lttree variable category.\n'
	+ 'Use \"improper\" instead.')
	+ else:
	+ sys.stderr.write('-----------------------------------------------------\n'+
	+ 'WARNING: in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ ' Unrecognised template variable category: \"'+cat_name+'\"\n'+
	+ '-----------------------------------------------------\n')
	+
	+
	+
	+
	+
	+
	+def CheckDataFileNames(file_name,
	+ srcloc,
	+ write_command,
	+ fnames_found):
	+ N_data_prefix = len(data_prefix)
	+ #data_prefix_no_space = data_prefix.rstrip()
	+ N_data_prefix_no_space = len(data_prefix)
	+
	+ section_name = file_name[N_data_prefix:]
	+
	+ if ((section_name.lower() == 'atom') or
	+ (section_name.lower() == 'atoms')):
	+ if (file_name != data_atoms):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_atoms+'\"?')
	+
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+
	+ elif ((section_name.lower() == 'velocities') or
	+ (section_name.lower() == 'velocity')):
	+ if (file_name != data_velocities):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_velocities+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+
	+ elif ((section_name.lower() == 'mass') or
	+ (section_name.lower() == 'masses')):
	+ if (file_name != data_masses):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_masses+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'ellipsoids') or
	+ (section_name.lower() == 'ellipsoid') or
	+ (section_name.lower() == 'elipsoids') or
	+ (section_name.lower() == 'elipsoid')):
	+ if (file_name != data_ellipsoids):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_ellipsoids+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'triangle') or
	+ (section_name.lower() == 'triangles')):
	+ if (file_name != data_triangles):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_triangles+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'line') or
	+ (section_name.lower() == 'lines')):
	+ if (file_name != data_lines):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_lines+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('pair coef') == 0) or
	+ (section_name.lower().find('pair_coef') == 0) or
	+ (section_name.lower().find('paircoef') == 0) or
	+ (section_name.lower().find('pair by type') == 0) or
	+ (section_name.lower().find('pair bytype') == 0) or
	+ (section_name.lower().find('pair_by_type') == 0) or
	+ (section_name.lower().find('pair_bytype') == 0) or
	+ (section_name.lower().find('pairbytype') == 0)):
	+ if (file_name != data_pair_coeffs):
	+ err_msg = 'Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+\
	+ 'Output file name (\"'+file_name+'\") does not match,\n'+\
	+ 'yet overlaps closely with reserved lttree-file name.\n'+\
	+ 'Perhaps you meant \"'+data_pair_coeffs+'\"?'
	+ if ((section_name.lower().find('by type') != -1) or
	+ (section_name.lower().find('by_type') != -1) or
	+ (section_name.lower().find('bytype') != -1)):
	+ err_msg += '\n (Note: "pair" parameters are always assigned by type.\n'+\
	+ ' There\'s no need to specify \"by type\")'
	+ raise InputError(err_msg)
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('bond coef') == 0) or
	+ (section_name.lower().find('bond_coef') == 0) or
	+ (section_name.lower().find('bondcoef') == 0)):
	+ if (file_name != data_bond_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_bond_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('angle coef') == 0) or
	+ (section_name.lower().find('angle_coef') == 0) or
	+ (section_name.lower().find('anglecoef') == 0)):
	+ if (file_name != data_angle_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angle_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('dihedral coef') == 0) or
	+ (section_name.lower().find('dihedral_coef') == 0) or
	+ (section_name.lower().find('dihedralcoef') == 0)):
	+ if (file_name != data_dihedral_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_dihedral_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('improper coef') == 0) or
	+ (section_name.lower().find('improper_coef') == 0) or
	+ (section_name.lower().find('impropercoef') == 0)):
	+ if (file_name != data_improper_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_improper_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+
	+ # -- class2 data sections --
	+ elif ((section_name.lower().find('bondbond coef') == 0) or
	+ (section_name.lower().find('bondbond_coef') == 0) or
	+ (section_name.lower().find('bondbondcoef') == 0)):
	+ if (file_name != data_bondbond_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_bondbond_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('bondangle coef') == 0) or
	+ (section_name.lower().find('bondangle_coef') == 0) or
	+ (section_name.lower().find('bondanglecoef') == 0)):
	+ if (file_name != data_bondangle_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_bondangle_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('middlebondtorsion coef') == 0) or
	+ (section_name.lower().find('middlebondtorsion_coef') == 0) or
	+ (section_name.lower().find('middlebondtorsioncoef') == 0) or
	+ (section_name.lower().find('middlebondtorision coef') == 0) or
	+ (section_name.lower().find('middlebondtorision_coef') == 0) or
	+ (section_name.lower().find('middlebondtorisioncoef') == 0)):
	+ if (file_name != data_middlebondtorsion_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_middlebondtorsion_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('endbondtorsion coef') == 0) or
	+ (section_name.lower().find('endbondtorsion_coef') == 0) or
	+ (section_name.lower().find('endbondtorsioncoef') == 0) or
	+ (section_name.lower().find('endbondtorision coef') == 0) or
	+ (section_name.lower().find('endbondtorision_coef') == 0) or
	+ (section_name.lower().find('endbondtorisioncoef') == 0)):
	+ if (file_name != data_endbondtorsion_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_endbondtorsion_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('angletorsion coef') == 0) or
	+ (section_name.lower().find('angletorsion_coef') == 0) or
	+ (section_name.lower().find('angletorsioncoef') == 0) or
	+ (section_name.lower().find('angletorision coef') == 0) or
	+ (section_name.lower().find('angletorision_coef') == 0) or
	+ (section_name.lower().find('angletorisioncoef') == 0)):
	+ if (file_name != data_angletorsion_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angletorsion_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('angleangletorsion coef') == 0) or
	+ (section_name.lower().find('angleangletorsion_coef') == 0) or
	+ (section_name.lower().find('angleangletorsioncoef') == 0) or
	+ (section_name.lower().find('angleangletorision coef') == 0) or
	+ (section_name.lower().find('angleangletorision_coef') == 0) or
	+ (section_name.lower().find('angleangletorisioncoef') == 0)):
	+ if (file_name != data_angleangletorsion_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angleangletorsion_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('bondbond13 coef') == 0) or
	+ (section_name.lower().find('bondbond13_coef') == 0) or
	+ (section_name.lower().find('bondbond13coef') == 0)):
	+ if (file_name != data_bondbond13_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_bondbond13_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower().find('angleangle coef') == 0) or
	+ (section_name.lower().find('angleangle_coef') == 0) or
	+ (section_name.lower().find('angleanglecoef') == 0)):
	+ if (file_name != data_angleangle_coeffs):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angleangle_coeffs+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+
	+
	+
	+
	+
	+ elif ((section_name.lower() == 'angles by type') or
	+ (section_name.lower() == 'angles bytype') or
	+ (section_name.lower() == 'angles_by_type') or
	+ (section_name.lower() == 'angles_bytype') or
	+ (section_name.lower() == 'anglesbytype') or
	+ (section_name.lower() == 'angle by type') or
	+ (section_name.lower() == 'angle bytype') or
	+ (section_name.lower() == 'angle_by_type') or
	+ (section_name.lower() == 'angle_bytype') or
	+ (section_name.lower() == 'anglebytype')):
	+ if (file_name != data_angles_by_type):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angles_by_type+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'dihedrals by type') or
	+ (section_name.lower() == 'dihedrals bytype') or
	+ (section_name.lower() == 'dihedrals_by_type') or
	+ (section_name.lower() == 'dihedrals_bytype') or
	+ (section_name.lower() == 'dihedralsbytype') or
	+ (section_name.lower() == 'dihedral by type') or
	+ (section_name.lower() == 'dihedral bytype') or
	+ (section_name.lower() == 'dihedral_by_type') or
	+ (section_name.lower() == 'dihedral_bytype') or
	+ (section_name.lower() == 'dihedralbytype')):
	+ if (file_name != data_dihedrals_by_type):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_dihedrals_by_type+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'impropers by type') or
	+ (section_name.lower() == 'impropers bytype') or
	+ (section_name.lower() == 'impropers_by_type') or
	+ (section_name.lower() == 'impropers_bytype') or
	+ (section_name.lower() == 'impropersbytype') or
	+ (section_name.lower() == 'improper by type') or
	+ (section_name.lower() == 'improper bytype') or
	+ (section_name.lower() == 'improper_by_type') or
	+ (section_name.lower() == 'improper_bytype') or
	+ (section_name.lower() == 'improperbytype')):
	+ if (file_name != data_impropers_by_type):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_impropers_by_type+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+
	+
	+
	+ elif ((section_name.lower() == 'bonds') or
	+ (section_name.lower() == 'bond')):
	+ if (file_name != data_bonds):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_bonds+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'angles') or
	+ (section_name.lower() == 'angle')):
	+ if (file_name != data_angles):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_angles+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'dihedrals') or
	+ (section_name.lower() == 'dihedral')):
	+ if (file_name != data_dihedrals):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_dihedrals+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'impropers') or
	+ (section_name.lower() == 'improper')):
	+ if (file_name != data_impropers):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_impropers+'\"?')
	+ elif (write_command == 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write(\"'+file_name+'\") instead.\n')
	+
	+ elif ((section_name.lower() == 'box boundaries') or
	+ (section_name.lower() == 'box boundary') or
	+ (section_name.lower() == 'boundaries') or
	+ (section_name.lower() == 'boundary') or
	+ (section_name.lower() == 'boundary conditions') or
	+ (section_name.lower() == 'periodic boundaries') or
	+ (section_name.lower() == 'periodic boundary conditions') or
	+ (section_name.lower() == 'periodic_boundaries') or
	+ (section_name.lower() == 'periodic_boundary_conditions') or
	+ (section_name.lower() == 'pbc')):
	+ if ((file_name != data_boundary) and
	+ (file_name != data_pbc)):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_boundary+'\"?\n'
	+ '(Specify periodic boundary conditions this way.)')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+ elif (file_name == data_pbc):
	+ sys.stderr.write('WARNING: write_once(\"'+data_pbc+'\") is depreciated.\n'
	+ ' Use write_once(\"'+data_boundary+'\") instead.\n')
	+
	+
	+
	+
	+def CheckFileNames(file_name,
	+ srcloc,
	+ write_command,
	+ file_names_found):
	+ """
	+ Check the write() or write_once() statements in a
	+ lttree-file to make sure that the files being written
	+ follow the conventions used by lttree.
	+ Almost any file name is permitted, except for file names
	+ which closely match those reserved by lttree.
	+
	+ """
	+
	+ file_names_found.add(file_name)
	+
	+ N_data_prefix = len(data_prefix)
	+ #data_prefix_no_space = data_prefix.rstrip()
	+ N_data_prefix_no_space = len(data_prefix_no_space)
	+
	+ if ((file_name[:N_data_prefix].lower() == data_prefix.lower()) and
	+ (file_name[:N_data_prefix] != data_prefix)):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'The beginning of output file (\"'+file_name+'\")\n'
	+ 'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
	+ '(\"'+data_prefix+'\"). Perhaps you meant \"'+data_prefix+filename[N_data_prefix:]+'\"?')
	+
	+ # check did they forget the space?
	+ if (file_name[:N_data_prefix_no_space] == data_prefix_no_space):
	+ if (file_name[:N_data_prefix] == data_prefix):
	+
	+ CheckDataFileNames(file_name,
	+ srcloc,
	+ write_command,
	+ file_names_found)
	+
	+ else:
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'The beginning of output file (\"'+file_name+'\")\n'
	+ 'does not match yet overlaps closely with a reserved lttree-file name prefix.\n'
	+ '(\"'+data_prefix+'\"). Perhaps you meant \"'+data_prefix+filename[N_data_prefix_no_space:]+'\"?')
	+
	+
	+ elif ((file_name.lower() == 'box boundaries') or
	+ (file_name.lower() == 'box boundary') or
	+ (file_name.lower() == 'boundaries') or
	+ (file_name.lower() == 'boundary') or
	+ (file_name.lower() == 'boundary conditions') or
	+ (file_name.lower() == 'periodic boundaries') or
	+ (file_name.lower() == 'periodic boundary conditions') or
	+ (file_name.lower() == 'periodic_boundaries') or
	+ (file_name.lower() == 'periodic_boundary_conditions') or
	+ (file_name.lower() == 'pbc')):
	+ # In that case (for one thing) they forgot the data_prefix
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+data_boundary+'\"?\n'
	+ '(Specify periodic boundary conditions this way.)')
	+
	+
	+
	+ elif ((file_name.lower() == 'init') or
	+ (file_name.lower() == 'in init') or
	+ (file_name.lower() == 'ininit') or
	+ (file_name.lower() == 'initialize') or
	+ (file_name.lower() == 'in initialize') or
	+ (file_name.lower() == 'ininitialize')):
	+ if (file_name != in_init):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+in_init+'\"?')
	+ elif (write_command != 'write_once'):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'When using moltemplate.sh to build LAMMPS input files, you probably do not\n'
	+ 'want to use the '+write_command+'() command with \"'+file_name+'\".\n'
	+ 'You should probably use write_once(\"'+file_name+'\") instead.\n')
	+
	+ elif ((file_name.lower() == 'settings') or
	+ (file_name.lower() == 'in settings') or
	+ (file_name.lower() == 'insettings')):
	+
	+ if (file_name != in_settings):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+in_settings+'\"?')
	+
	+ elif ((file_name.lower() == 'set_coords') or
	+ (file_name.lower() == 'set coords') or
	+ (file_name.lower() == 'setcoords') or
	+ (file_name.lower() == 'in set_coords') or
	+ (file_name.lower() == 'in set coords') or
	+ (file_name.lower() == 'in setcoords')):
	+ if (file_name != in_set_coords):
	+ raise InputError('Probable typo in '+ErrorLeader(srcloc.infile,srcloc.lineno)+'\n\n'+
	+ 'Output file name (\"'+file_name+'\") does not match,\n'
	+ 'yet overlaps closely with reserved lttree-file name.\n'
	+ 'Perhaps you meant \"'+in_set_coords+'\"?')
	+
	+
	+
	+
	+
	+
	+
	+def CheckSyntax(lex):
	+
	+ """ Parse() builds a static tree of StaticObjs by parsing text file.
	+ -The "lex" argument is afile or input stream which has been converted
	+ to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
	+ """
	+
	+ fnames_found = set([])
	+ prematurely_read_token = None
	+
	+ while True:
	+
	+ if prematurely_read_token == None:
	+ command = lex.get_token()
	+ else:
	+ command = prematurely_read_token
	+ prematurely_read_token = None
	+
	+ #print('Parse(): token = \"'+command+'\", '+lex.error_leader())
	+
	+ if command == lex.eof:
	+ #print('Parse(): EOF encountered\n')
	+ break
	+
	+ if ((command == 'write') or (command == 'write_once')):
	+ open_paren = lex.get_token()
	+
	+ #print('Parse(): open_paren=\"'+open_paren+'\"')
	+
	+ if open_paren=='{':
	+ # ..then the user neglected to specify the "file_name" file-name
	+ # argument. In that case, supply the default, ''.
	+ # (which is shorthand for the standard out in this case)
	+ open_curly = open_paren[0]
	+ open_paren = ''
	+ close_paren = ''
	+ file_name = ''
	+ srcloc = lex.GetSrcLoc()
	+ else:
	+ file_name = lex.get_token()
	+ if file_name == ')':
	+ file_name == ''
	+ close_paren = ')'
	+ else:
	+ close_paren = lex.get_token()
	+ open_curly = lex.get_token()
	+ srcloc = lex.GetSrcLoc()
	+
	+ if ((open_curly != '{') or
	+ ((open_paren == '') and (close_paren != '')) or
	+ ((open_paren == '(') and (close_paren != ')'))):
	+ raise InputError('Error: in '+lex.error_leader()+'\n\n'
	+ 'Syntax error at beginning of '+command+' command.')
	+
	+ file_name = RemoveOuterQuotes(file_name, lex.quotes)
	+ # The previous line is similar to:
	+ #file_name = file_name.strip(lex.quotes)
	+
	+
	+ CheckFileNames(file_name, lex.GetSrcLoc(), command, fnames_found)
	+
	+
	+ templ_contents = lex.ReadTemplate()
	+
	+
	+ for entry in templ_contents:
	+ if (type(entry) is VarRef):
	+
	+ CheckVarNames(entry.prefix,
	+ entry.descr_str,
	+ entry.suffix,
	+ entry.srcloc)
	+
	+
	+ #if (data_velocities not in fnames_found):
	+ # sys.stderr.write('-------------------------------------------------\n'
	+ # 'WARNING: \"'+data_velocities+'\" file not found\n'
	+ # '-------------------------------------------------\n')
	+ #if (data_pair_coeffs not in fnames_found):
	+ # sys.stderr.write('-------------------------------------------------\n'
	+ # 'WARNING: \"'+data_pair_coeffs+'\" file not found\n'
	+ # '-------------------------------------------------\n')
	+ if (data_atoms not in fnames_found):
	+ sys.stderr.write('WARNING: \"'+data_atoms+'\" file not found\n')
	+ if (data_masses not in fnames_found):
	+ sys.stderr.write('WARNING: \"'+data_masses+'\" file not found\n')
	+ #if (data_bonds not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_bonds+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_angles not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_angles+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_dihedrals not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_dihedrals+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_impropers not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_impropers+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_bond_coeffs not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_bond_coeffs+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_angle_coeffs not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_angle_coeffs+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_dihedral_coeffs not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_dihedral_coeffs+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ #if (data_improper_coeffs not in fnames_found):
	+ # sys.stderr.write('--------------------------------------------------\n'
	+ # 'WARNING: \"'+data_imrpoper_coeffs+'\" file not found\n'
	+ # '--------------------------------------------------\n')
	+ if (in_init not in fnames_found):
	+ sys.stderr.write('WARNING: \"'+in_init+'\" file not found\n')
	+
	+ if (in_settings not in fnames_found):
	+ sys.stderr.write('WARNING: \"'+in_settings+'\" file not found\n')
	+
	+
	+
	+
	+def LttreeCheckParseArgs(argv, settings):
	+
	+ LttreeParseArgs(sys.argv, settings)
	+
	+ if __name__ == "__main__":
	+ # Instantiate the lexer we will be using.
	+ # (The lexer's __init__() function requires an openned file.
	+ # Assuming __name__ == "__main__", then the name of that file should
	+ # be the last remaining (unprocessed) argument in the argument list.)
	+ if len(argv) == 1:
	+ raise InputError('Error: This program requires at least one argument\n'
	+ ' the name of a file containing ttree template commands\n')
	+ elif len(argv) == 2:
	+ try:
	+ settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
	+ except IOError:
	+ sys.stderr.write('Error: unable to open file\n'
	+ ' \"'+argv[1]+'\"\n'
	+ ' for reading.\n')
	+ sys.exit(1)
	+ del(argv[1:2])
	+
	+ else:
	+ # if there are more than 2 remaining arguments,
	+ problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
	+ raise InputError('Syntax Error('+__file__+'):\n\n'
	+ ' Unrecognized argument.\n'
	+ ' (That or there is some other problem with the argument list.)\n'
	+ ' The problem begins with these arguments:\n'
	+ ' '+(' '.join(problem_args))+'\n\n'
	+ ' (The actual problem may be earlier in the argument list.\n'
	+ ' If these arguments are source files, then keep in mind\n'
	+ ' that this program can not parse multiple source files.)\n'
	+ ' Check the syntax of the entire argument list.\n')
	+
	+
	+
	+
	+
	+####### control flow begins here: #######
	+
	+
	+if __name__ == "__main__":
	+
	+ g_program_name = 'lttree_check.py'
	+ g_version_str = '0.23'
	+ g_date_str = '2012-7-31'
	+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
	+
	+ try:
	+ # Parse the argument list and instantiate the lexer we will be using:
	+
	+ #settings = BasicUISettings()
	+ #BasicUIParseArgs(sys.argv, settings)
	+ settings = LttreeSettings()
	+ LttreeCheckParseArgs(sys.argv, settings)
	+
	+ #Invoke syntax checker:
	+ CheckSyntax(settings.lex);
	+
	+ # If no errors so far, then print an encouraging message.
	+ #sys.stdout.write(g_program_name+': No obvious lttree syntax errors\nwere detected in file \"'+lex.infile+'\".\n')
	+ exit(0)
	+ # Alternatley, you can use lex.error_leader() in place of lex.infile().
	+
	+ except (ValueError, InputError) as err:
	+ # (note to self: I need to learn more about exceptions.
	+ # some examples at: http://www.doughellmann.com/PyMOTW/shlex/)
	+ sys.stderr.write('\n'+str(err)+'\n')
	+ sys.exit(1)
	+
	diff --git a/tools/moltemplate/src/lttree_missing_coeffs.py b/tools/moltemplate/src/lttree_missing_coeffs.py
	new file mode 100644
	index 000000000..93221707a
	--- /dev/null
	+++ b/tools/moltemplate/src/lttree_missing_coeffs.py
	@@ -0,0 +1,38 @@
	+if __name__ == "__main__":
	+
	+ try:
	+
	+ # Data structures to store the class definitionss and instances
	+ static_tree_root = StaticObj('', None) # The root of the static tree
	+ # has name ''
	+
	+ # Parsing, and compiling is a multi-pass process.
	+
	+ # Step 1: Read in the StaticObj (class) defintions, without checking
	+ # whether or not the instance_children refer to valid StaticObj types.
	+
	+ #sys.stderr.write('parsing the class definitions...')
	+ static_tree_root.Parse(settings.lex)
	+
	+ #sys.stderr.write('static = ' + str(static_tree_root) + '\n')
	+
	+ # Step 2: Now that the static tree has been constructed, lookup
	+ # any references to classes (StaticObjs), contained within
	+ # the instance_children or class_parents of each node in
	+ # static_tree_root. Replace them with (pointers to)
	+ # the StaticObjs they refer to (and check validity).
	+ # (Note: Variables stored within the templates defined by write()
	+ # and write_once() statements may also refer to StaticObjs in
	+ # the tree, but we leave these references alone. We handle
	+ # these assignments later using "AssignVarPtrs()" below.)
	+ #sys.stderr.write(' done\nlooking up classes...')
	+ static_tree_root.LookupStaticRefs()
	+
	+ # Step 3: Now scan through all the (static) variables within the templates
	+ # and replace the (static) variable references to pointers
	+ # to nodes in the StaticObj tree:
	+ #sys.stderr.write(' done\nlooking up @variables...')
	+ AssignVarPtrs(static_tree_root, search_instance_commands=False)
	+ AssignVarPtrs(static_tree_root, search_instance_commands=True)
	+ #sys.stderr.write(' done\nconstructing the tree of class definitions...')
	+ sys.stderr.write(' done\n\nclass_def_tree = '+str(static_tree_root)+'\n\n')
	diff --git a/tools/moltemplate/src/lttree_styles.py b/tools/moltemplate/src/lttree_styles.py
	new file mode 100644
	index 000000000..b36935417
	--- /dev/null
	+++ b/tools/moltemplate/src/lttree_styles.py
	@@ -0,0 +1,235 @@
	+#!/usr/bin/env python
	+# -- coding: utf-8 --
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+from ttree_lex import InputError
	+
	+
	+# Users of lttree typically generate the following files:
	+# The variable below refer to file names generated by
	+# write() and write_once() commands in a lttree-file.
	+# (I keep changing my mind what I want these names to be.)
	+data_prefix="Data "
	+data_prefix_no_space="Data"
	+data_atoms="Data Atoms"
	+data_masses="Data Masses"
	+data_velocities="Data Velocities"
	+data_bonds="Data Bonds"
	+data_angles="Data Angles"
	+data_dihedrals="Data Dihedrals"
	+data_impropers="Data Impropers"
	+data_bond_coeffs="Data Bond Coeffs"
	+data_angle_coeffs="Data Angle Coeffs"
	+data_dihedral_coeffs="Data Dihedral Coeffs"
	+data_improper_coeffs="Data Improper Coeffs"
	+data_pair_coeffs="Data Pair Coeffs"
	+
	+# interactions-by-type (not id. This is not part of the LAMMPS standard.)
	+data_angles_by_type="Data Angles By Type"
	+data_dihedrals_by_type="Data Dihedrals By Type"
	+data_impropers_by_type="Data Impropers By Type"
	+
	+# class2 data sections
	+data_bondbond_coeffs="Data BondBond Coeffs"
	+data_bondangle_coeffs="Data BondAngle Coeffs"
	+data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
	+data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
	+data_angletorsion_coeffs="Data AngleTorsion Coeffs"
	+data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
	+data_bondbond13_coeffs="Data BondBond13 Coeffs"
	+data_angleangle_coeffs="Data AngleAngle Coeffs"
	+
	+# sections for non-point-like particles:
	+data_ellipsoids="Data Ellipsoids"
	+data_lines="Data Lines"
	+data_triangles="Data Triangles"
	+
	+# periodic boundary conditions
	+data_boundary="Data Boundary"
	+# (for backward compatibility), an older version of this file was named:
	+data_pbc="Data PBC"
	+
	+# The files are fragments of a LAMMPS data file (see "read_data").
	+# In addition, moltemplate may also generate the following files:
	+in_prefix="In "
	+in_prefix_no_space="In"
	+in_init="In Init"
	+in_settings="In Settings"
	+in_coords="In Coords"
	+# These files represent different sections of the LAMMPS input script.
	+
	+
	+
	+# Atom Styles in LAMMPS as of 2011-7-29
	+g_style_map = {'angle': ['atom-ID','molecule-ID','atom-type','x','y','z'],
	+ 'atomic': ['atom-ID','atom-type','x','y','z'],
	+ 'bond': ['atom-ID','molecule-ID','atom-type','x','y','z'],
	+ 'charge': ['atom-ID','atom-type','q','x','y','z'],
	+ 'dipole': ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
	+ 'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
	+ 'ellipsoid': ['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
	+ 'full': ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
	+ 'line': ['atom-ID','molecule-ID','atom-type','lineflag','density','x','y','z'],
	+ 'meso': ['atom-ID','atom-type','rho','e','cv','x','y','z'],
	+ 'molecular': ['atom-ID','molecule-ID','atom-type','x','y','z'],
	+ 'peri': ['atom-ID','atom-type','volume','density','x','y','z'],
	+ 'sphere': ['atom-ID','atom-type','diameter','density','x','y','z'],
	+ 'tri': ['atom-ID','molecule-ID','atom-type','triangleflag','density','x','y','z'],
	+ 'wavepacket':['atom-ID','atom-type','charge','spin','eradius','etag','cs_re','cs_im','x','y','z'],
	+ 'hybrid': ['atom-ID','atom-type','x','y','z'],
	+ # The following styles were removed from LAMMPS as of 2012-3
	+ 'colloid': ['atom-ID','atom-type','x','y','z'],
	+ 'granular': ['atom-ID','atom-type','diameter','density','x','y','z']}
	+
	+
	+
	+
	+def AtomStyle2ColNames(atom_style_string):
	+
	+ atom_style_string = atom_style_string.strip()
	+ if len(atom_style_string) == 0:
	+ raise InputError('Error: Invalid atom_style\n'
	+ ' (The atom_style command was followed by an empty string.)\n')
	+ atom_style_args = atom_style_string.split()
	+ atom_style = atom_style_args[0]
	+
	+ hybrid_args = atom_style_args[1:]
	+ if (atom_style not in g_style_map):
	+ if (len(atom_style_args) >= 2):
	+ # If the atom_style_string includes at least 2 words, then we
	+ # interpret this as a list of the individual column names
	+ return atom_style_args
	+ else:
	+ raise InputError('Error: Unrecognized atom_style: \"'+atom_style+'\"\n')
	+
	+ if (atom_style != 'hybrid'):
	+ return g_style_map[atom_style]
	+ else:
	+ column_names = ['atom-ID','atom-type','x','y','z']
	+ if (len(hybrid_args)==0):
	+ raise InputError('Error: atom_style hybrid must be followed by a sub_style.\n')
	+ for sub_style in hybrid_args:
	+ if (sub_style not in g_style_map):
	+ raise InputError('Error: Unrecognized atom_style: \"'+sub_style+'\"\n')
	+ for cname in g_style_map[sub_style]:
	+ if cname not in column_names:
	+ column_names.append(cname)
	+
	+ return column_names
	+
	+
	+def ColNames2AidAtypeMolid(column_names):
	+ # Because of the diversity of ways that these
	+ # numbers are referred to in the LAMMPS documentation,
	+ # we have to be flexible and allow the user to refer
	+ # to these quantities in a variety of ways.
	+ # Hopefully this covers everything:
	+
	+ if 'atom-ID' in column_names:
	+ i_atomid = column_names.index('atom-ID')
	+ elif 'atomâID' in column_names: # (â is the character used in the manual)
	+ i_atomid = column_names.index('atomâID')
	+ elif 'atomID' in column_names:
	+ i_atomid = column_names.index('atomID')
	+ elif 'atomid' in column_names:
	+ i_atomid = column_names.index('atomid')
	+ elif 'id' in column_names:
	+ i_atomid = column_names.index('id')
	+ elif 'atom' in column_names:
	+ i_atomid = column_names.index('atom')
	+ elif '$atom' in column_names:
	+ i_atomid = column_names.index('$atom')
	+ else:
	+ raise InputError('Error: List of column names lacks an \"atom-ID\"\n')
	+
	+ if 'atom-type' in column_names:
	+ i_atomtype = column_names.index('atom-type')
	+ elif 'atomâtype' in column_names: # (â hyphen character used in manual)
	+ i_atomtype = column_names.index('atomâtype')
	+ elif 'atomtype' in column_names:
	+ i_atomtype = column_names.index('atomtype')
	+ elif 'type' in column_names:
	+ i_atomtype = column_names.index('type')
	+ elif '@atom' in column_names:
	+ i_atomtype = column_names.index('@atom')
	+ else:
	+ raise InputError('Error: List of column names lacks an \"atom-type\"\n')
	+
	+ i_molid = None
	+ if 'molecule-ID' in column_names:
	+ i_molid = column_names.index('molecule-ID')
	+ elif 'moleculeâID' in column_names: # (â hyphen character used in manual)
	+ i_molid = column_names.index('moleculeâID')
	+ elif 'moleculeID' in column_names:
	+ i_molid = column_names.index('moleculeID')
	+ elif 'moleculeid' in column_names:
	+ i_molid = column_names.index('moleculeid')
	+ elif 'molecule' in column_names:
	+ i_molid = column_names.index('molecule')
	+ elif 'molID' in column_names:
	+ i_molid = column_names.index('molID')
	+ elif 'molid' in column_names:
	+ i_molid = column_names.index('molid')
	+ elif 'mol' in column_names:
	+ i_molid = column_names.index('mol')
	+ else:
	+ pass # some atom_types do not have a valid molecule-ID
	+
	+ return i_atomid, i_atomtype, i_molid
	+
	+
	+
	+def ColNames2Coords(column_names):
	+ """ Which of the columns correspond to coordinates
	+ which must be transformed using rigid-body
	+ (affine: rotation + translation) transformations?
	+ This function outputs a list of lists of triplets of integers.
	+
	+ """
	+ i_x = None
	+ i_y = None
	+ i_z = None
	+ if 'x' in column_names:
	+ i_x = column_names.index('x')
	+ if 'y' in column_names:
	+ i_y = column_names.index('y')
	+ if 'z' in column_names:
	+ i_z = column_names.index('z')
	+ if (((i_x != None) != (i_y != None)) or
	+ ((i_y != None) != (i_z != None)) or
	+ ((i_z != None) != (i_x != None))):
	+ raise InputError('Error: custom atom_style list must define x, y, and z.\n')
	+ return [[i_x, i_y, i_z]]
	+
	+
	+def ColNames2Vects(column_names):
	+ """ Which of the columns correspond to coordinates
	+ which must be transformed using rotations?
	+ Some coordinates like dipole moments and
	+ ellipsoid orientations should only be rotated
	+ (not translated).
	+ This function outputs a list of lists of triplets of integers.
	+
	+ """
	+ vects = []
	+ i_mux = None
	+ i_muy = None
	+ i_muz = None
	+ if 'mux' in column_names:
	+ i_mux = column_names.index('mux')
	+ if 'muy' in column_names:
	+ i_muy = column_names.index('muy')
	+ if 'muz' in column_names:
	+ i_muz = column_names.index('muz')
	+ if (((i_mux != None) != (i_muy != None)) or
	+ ((i_muy != None) != (i_muz != None)) or
	+ ((i_muz != None) != (i_mux != None))):
	+ raise InputError('Error: custom atom_style list must define mux, muy, and muz or none.\n')
	+ if i_mux != None:
	+ vects.append([i_mux, i_muy, i_muz])
	+ return vects
	diff --git a/tools/moltemplate/src/moltemplate.sh b/tools/moltemplate/src/moltemplate.sh
	new file mode 100755
	index 000000000..cf9d61254
	--- /dev/null
	+++ b/tools/moltemplate/src/moltemplate.sh
	@@ -0,0 +1,1394 @@
	+#!/bin/sh
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+
	+# First, determine the directory in which this shell script is located.
	+# (The python script files should also be located here as well.)
	+# method 1:
	+# SCRIPT_DIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
	+# method 2:
	+# SOURCE="${BASH_SOURCE[0]}"
	+# while [ -h "$SOURCE" ] ; do SOURCE="$(readlink "$SOURCE")"; done
	+# SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )"
	+# method 3:
	+SCRIPT_DIR=$(dirname $0)
	+
	+
	+#if which python3 > /dev/null; then
	+# PYTHON_COMMAND='python3'
	+#else
	+# PYTHON_COMMAND='python'
	+#fi
	+#
	+# COMMENTING OUT: I don't use python3 any more because python3 has a larger
	+# memory footprint. Just use regular python instead.)
	+PYTHON_COMMAND='python'
	+
	+
	+IMOLPATH=""
	+if [ -n "${MOLTEMPLATE_PATH}" ]; then
	+ IMOLPATH="-importpath ${MOLTEMPLATE_PATH}"
	+fi
	+
	+# command that invokes lttree_check.py
	+LTTREE_CHECK_COMMAND="$PYTHON_COMMAND ${SCRIPT_DIR}/lttree_check.py ${IMOLPATH}"
	+
	+# command that invokes lttree.py
	+LTTREE_COMMAND="$PYTHON_COMMAND ${SCRIPT_DIR}/lttree.py ${IMOLPATH}"
	+
	+# command that invokes nbody_by_type.py
	+NBODY_COMMAND="$PYTHON_COMMAND ${SCRIPT_DIR}/nbody_by_type.py"
	+
	+# command that invokes nbody_fix_ttree_assignments.py
	+NBODY_FIX_COMMAND="$PYTHON_COMMAND ${SCRIPT_DIR}/nbody_fix_ttree_assignments.py"
	+
	+# command that invokes ttree_render.py
	+TTREE_RENDER="$PYTHON_COMMAND ${SCRIPT_DIR}/ttree_render.py"
	+
	+
	+# What is the name of the .LT file we are reading?
	+for LAST_ARG; do true; done
	+# (I copied this code from a web page:
	+# http://stackoverflow.com/questions/1853946/getting-the-last-argument-passed-to-a-shell-script)
	+
	+# Check to see if this string ends in .lt or .LT
	+# If so, then set the base name of the output files
	+# to equal the base name of the .LT file being read.
	+# (Being careful here.
	+# Sometimes the last argument is not the .lt or .LT file.
	+# Sometimes that file appears earlier in the argument list.
	+# I want to supply a default value.)
	+#
	+# Note, in bash you can use:
	+# if [ "${LAST_ARG/%.lt/}" -neq "$LAST_ARG" ]; then
	+# OUT_FILE_BASE="${LAST_ARG/%.lt/}"
	+# But in the original bourn shell (sh), this does not work.
	+# Instead we use a hack involving basename and dirname:
	+LTFILE="$LAST_ARG"
	+LTFILE_DIR=`dirname "$LTFILE"`
	+LTFILE_BASE=`basename "$LTFILE" .lt`
	+LTFILE_NO_EXT="${LTFILE_DIR}/${LTFILE_BASE}"
	+OUT_FILE_BASE="system"
	+if [ "$LTFILE_NO_EXT" != "$LTFILE" ]; then
	+ OUT_FILE_BASE="$LTFILE_BASE"
	+else
	+ LTFILE_BASE=`basename "$LAST_ARG" .LT`
	+ LTFILE_NO_EXT="${LTFILE_DIR}/${LTFILE_BASE}"
	+ if [ "$LTFILE_NO_EXT" != "$LTFILE" ]; then
	+ OUT_FILE_BASE="$LTFILE_BASE"
	+ fi
	+fi
	+OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in"
	+OUT_FILE_INIT="${OUT_FILE_BASE}.in.init"
	+OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings"
	+OUT_FILE_DATA="${OUT_FILE_BASE}.data"
	+OUT_FILE_COORDS="${OUT_FILE_BASE}.in.coords"
	+
	+rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_DATA" "$OUT_FILE_COORDS"
	+
	+
	+# -----------------------------------------------------------
	+# If everything worked, then running ttree usually
	+# generates the following files:
	+#
	+# Users of lttree typically generate the following files:
	+# The variable below refer to file names generated by
	+# write() and write_once() commands in a lttree-file.
	+# (I keep changing my mind what I want these names to be.)
	+data_prefix="Data "
	+data_prefix_no_space="Data"
	+data_header="Data Header"
	+data_atoms="Data Atoms"
	+data_masses="Data Masses"
	+data_velocities="Data Velocities"
	+data_bonds="Data Bonds"
	+data_angles="Data Angles"
	+data_dihedrals="Data Dihedrals"
	+data_impropers="Data Impropers"
	+data_bond_coeffs="Data Bond Coeffs"
	+data_angle_coeffs="Data Angle Coeffs"
	+data_dihedral_coeffs="Data Dihedral Coeffs"
	+data_improper_coeffs="Data Improper Coeffs"
	+data_pair_coeffs="Data Pair Coeffs"
	+
	+# interactions-by-type (not id. This is not part of the LAMMPS standard.)
	+data_angles_by_type="Data Angles By Type"
	+data_dihedrals_by_type="Data Dihedrals By Type"
	+data_impropers_by_type="Data Impropers By Type"
	+
	+# class2 data sections
	+data_bondbond_coeffs="Data BondBond Coeffs"
	+data_bondangle_coeffs="Data BondAngle Coeffs"
	+data_middlebondtorsion_coeffs="Data MiddleBondTorsion Coeffs"
	+data_endbondtorsion_coeffs="Data EndBondTorsion Coeffs"
	+data_angletorsion_coeffs="Data AngleTorsion Coeffs"
	+data_angleangletorsion_coeffs="Data AngleAngleTorsion Coeffs"
	+data_bondbond13_coeffs="Data BondBond13 Coeffs"
	+data_angleangle_coeffs="Data AngleAngle Coeffs"
	+
	+# sections for non-point-like particles:
	+data_ellipsoids="Data Ellipsoids"
	+data_lines="Data Lines"
	+data_triangles="Data Triangles"
	+
	+# periodic boundary conditions
	+data_boundary="Data Boundary"
	+# (for backward compatibility), an older version of this file was named:
	+data_pbc="Data PBC"
	+
	+# ---------------------------------------------------------------
	+# Note: The files above are fragments of a LAMMPS data file.
	+# In addition, moltemplate will probably also generate the following files:
	+# (These files represent different sections of the LAMMPS input script.)
	+# ---------------------------------------------------------------
	+
	+in_prefix="In "
	+in_prefix_no_space="In"
	+in_init="In Init"
	+in_settings="In Settings"
	+in_coords="In Coords"
	+
	+# If present, the various "In " files contain commands which should be
	+# included by the user in their LAMMPS input script. (This task is left
	+# to the user.) However, the "Data " files are processed and pasted together
	+# automatically in order to build a LAMMPS data file.
	+# ---------------------------------------------------------------
	+
	+tmp_atom_coords="tmp_atom_coords.dat" #<-temporary file for storing coordinates
	+
	+
	+
	+MOLTEMPLATE_TEMP_FILES=$(cat <<EOF
	+*.template
	+ttree_assignments.txt
	+$tmp_atom_coords
	+$data_masses
	+$data_pair_coeffs
	+$data_bond_coeffs
	+$data_angle_coeffs
	+$data_dihedral_coeffs
	+$data_improper_coeffs
	+$data_atoms
	+$data_velocities
	+$data_bonds
	+$data_angles
	+$data_dihedrals
	+$data_impropers
	+$data_bondbond_coeffs
	+$data_bondangle_coeffs
	+$data_middlebondtorsion_coeffs
	+$data_endbondtorsion_coeffs
	+$data_angletorsion_coeffs
	+$data_angleangletorsion_coeffs
	+$data_bondbond13_coeffs
	+$data_angleangle_coeffs
	+$data_ellipsoids
	+$data_lines
	+$data_triangles
	+$data_boundary
	+$data_angles_by_type
	+$data_dihedrals_by_type
	+$data_impropers_by_type
	+$in_init
	+$in_settings
	+EOF
	+)
	+
	+OIFS=$IFS
	+#IFS=$'\n'
	+IFS="
	+"
	+for f in $MOLTEMPLATE_TEMP_FILES; do
	+ #echo "removing [$f]"
	+ rm -f "$f"
	+done
	+IFS=$OIFS
	+
	+rm -rf output_ttree
	+
	+
	+
	+
	+SYNTAX_MSG=$(cat <<EOF
	+Syntax example:
	+Usage:
	+
	+moltemplate.sh [-atomstyle style] \
	+ [-pdb/-xyz coord_file] \
	+ [-a assignments.txt] file.lt
	+
	+Optional arguments:
	+
	+-atomstyle style By default, moltemplate.sh assumes you are using the "full"
	+ atom style in LAMMPS. You can change the atom style to "dipole"
	+ using -atomstyle dipole. If you are using a hybrid style,
	+ you must enclose the list of styles in quotes. For example:
	+ -atomstyle "hybrid full dipole"
	+ For custom atom styles, you can also specify the
	+ list of column names manually (enclosed in quotes):
	+ -atomstyle "molid x y z atomid atomtype mux muy muz"
	+
	+-xyz xyz_file An optional xyz_file argument can be supplied as an argument
	+ following "-xyz".
	+ This file should contain the atomic coordinates in xyz format.
	+ (The atoms must appear in the same order in the data file.)
	+
	+-pdb pdb_file An optional pdb_file argument can be supplied as an argument
	+ following "-pdb".
	+
	+ This should be a PDB file (with ATOM or HETATM records) with
	+ the coordinates you wish to appear in the LAMMPS data file.
	+ (The atoms must appear in the same order in the data file.)
	+
	+ If the PDB file contains periodic boundary box information
	+ (ie., a "CRYST1" record), this information is also copied
	+ to the LAMMPS data file.
	+ (Support for triclinic cells is experimental as of 2012-2-13.
	+ Other molecular structure formats may be supported later.)
	+-a "@atom:x 1"
	+-a assignments.txt
	+ The user can customize the numbers assigned to atom, bond,
	+ angle, dihedral, and improper types or id numbers by using
	+ -a "VARIABLE_NAME VALUE"
	+ for each variable you want to modify. If there are many
	+ variables you want to modify, you can save them in a file
	+ (one variable per line). For an example of the file format
	+ run moltemplat.sh once and search for a file named
	+ "ttree_assignments.txt". (This file is often located in
	+ the "output_ttree/" directory.) Once assigned, the remaining
	+ variables in the same category will be automatically assigned
	+ to values which do not overlap with your chosen values.
	+-b assignments.txt
	+ "-b" is similar to "-a". However, in this case, no attempt
	+ is made to assign exclusive (unique) values to each variable.
	+-nocheck
	+ Normally moltemplate.sh checks for common errors and typos and
	+ halts if it thinks it has found one. This forces the variables
	+ and categories as well as write(file) and write_once(file)
	+ commands to obey standard naming conventions. The "-nocheck"
	+ argument bypasses these checks and eliminates these restrictions.
	+EOF
	+)
	+
	+# --- Periodic boundary box information (default) ---
	+
	+# We will determine these numbers later.
	+TRICLINIC=""
	+BOXSIZE_MINX=0.0
	+BOXSIZE_MINY=0.0
	+BOXSIZE_MINZ=0.0
	+BOXSIZE_MAXX=""
	+BOXSIZE_MAXY=""
	+BOXSIZE_MAXZ=""
	+BOXSIZE_XY=0.0
	+BOXSIZE_XZ=0.0
	+BOXSIZE_YZ=0.0
	+
	+
	+
	+if [ "$1" = "--help" ]; then
	+ echo "$SYNTAX_MSG" >&2
	+ exit 0
	+fi
	+
	+
	+
	+# --- Did the user specify a file containing atomic coordinates?
	+
	+rm -f "$tmp_atom_coords"
	+
	+# Optional files containing atom coordinates:
	+PDB_FILE=""
	+XYZ_FILE=""
	+# REMOVE_DUPLICATE variables:
	+# ...If true (default), then any duplicate entries in the lists of bonds
	+# bonds, angles, dihedrals, or impropers in the LAMMPS DATA file
	+# are removed, giving priority to the most recent entry in the list.
	+# (This might not be necessary, but I want to be careful.)
	+REMOVE_DUPLICATE_BONDS="true"
	+REMOVE_DUPLICATE_ANGLES="true"
	+REMOVE_DUPLICATE_DIHEDRALS="true"
	+REMOVE_DUPLICATE_IMPROPERS="true"
	+
	+
	+ARGC=0
	+for A in "$@"; do
	+ ARGC=$((ARGC+1))
	+ eval ARGV${ARGC}=\"$A\"
	+done
	+
	+TTREE_ARGS=""
	+
	+i=0
	+while [ "$i" -lt "$ARGC" ]; do
	+ i=$((i+1))
	+ eval A=\${ARGV${i}}
	+ if [ "$A" = "-nocheck" ]; then
	+ # Disable syntax checking by undefining LTTREE_CHECK_COMMAND
	+ unset LTTREE_CHECK_COMMAND
	+ elif [ "$A" = "-overlay-bonds" ]; then
	+ # In that case, do not remove duplicate bond interactions
	+ unset REMOVE_DUPLICATE_BONDS
	+ elif [ "$A" = "-overlay-angles" ]; then
	+ # In that case, do not remove duplicate angle interactions
	+ unset REMOVE_DUPLICATE_ANGLES
	+ elif [ "$A" = "-overlay-dihdedrals" ]; then
	+ # In that case, do not remove duplicate dihedral interactions
	+ unset REMOVE_DUPLICATE_DIHEDRALS
	+ elif [ "$A" = "-overlay-impropers" ]; then
	+ # In that case, do not remove duplicate improper interactions
	+ unset REMOVE_DUPLICATE_IMPROPERS
	+ elif [ "$A" = "-xyz" ]; then
	+ if [ "$i" -eq "$ARGC" ]; then
	+ echo "$SYNTAX_MSG" >&2
	+ exit 2
	+ fi
	+ # "isnum(x)" returns 1 or 0 depending upon whether or not
	+ # a string is numeric.
	+ #http://rosettacode.org/wiki/Determine_if_a_string_is_numeric#AWK
	+ i=$((i+1))
	+ eval A=\${ARGV${i}}
	+ XYZ_FILE=$A
	+ if [ ! -s "$XYZ_FILE" ]; then
	+ echo "$SYNTAX_MSG" >&2
	+ echo "-----------------------" >&2
	+ echo "" >&2
	+ echo "Error: Unable to open XYZ-file \"$XYZ_FILE\"." >&2
	+ echo " (File is empty or does not exist.)" >&2
	+ exit 3
	+ fi
	+ #echo " (extracting coordinates from \"$XYZ_FILE\")" >&2
	+ awk 'function isnum(x){return(x==x+0)} BEGIN{targetframe=1;framecount=0} {if (isnum($0)) {framecount++} else{if (framecount==targetframe){ if (NF>0) { if ((NF==3) && isnum($1)) {print $1" "$2" "$3} else if ((NF==4) && isnum($2)) {print $2" "$3" "$4} }}}}' < "$XYZ_FILE" > "$tmp_atom_coords"
	+
	+ elif [ "$A" = "-pdb" ]; then
	+ if [ "$i" -eq "$ARGC" ]; then
	+ echo "$SYNTAX_MSG" >&2
	+ exit 2
	+ fi
	+ i=$((i+1))
	+ eval A=\${ARGV${i}}
	+ PDB_FILE=$A
	+ if [ ! -s "$PDB_FILE" ]; then
	+ echo "$SYNTAX_MSG" >&2
	+ echo "-----------------------" >&2
	+ echo "" >&2
	+ echo "Error: Unable to open PDB-file \"$PDB_FILE\"." >&2
	+ echo " (File is empty or does not exist.)" >&2
	+ exit 3
	+ fi
	+ #echo " (extracting coordinates from \"$PDB_FILE\")" >&2
	+ if grep -q '^ATOM \\|^HETATM' "$PDB_FILE"; then
	+ # Extract the coords from the "ATOM" records in the PDB file
	+ pdbsort.py < "$PDB_FILE" \| awk '/^ATOM \|^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"
	+ else
	+ echo "$SYNTAX_MSG" >&2
	+ echo "-----------------------" >&2
	+ echo "" >&2
	+ echo "Error: File \"$PDB_FILE\" is not a valid PDB file." >&2
	+ exit 4
	+ fi
	+ # Now extract the periodic bounding-box informatio from the PDB file
	+ # The CRYST1 records are described at:
	+ # http://deposit.rcsb.org/adit/docs/pdb_atom_format.html
	+ BOXSIZE_A=-1.0
	+ BOXSIZE_B=-1.0
	+ BOXSIZE_C=-1.0
	+ ALPHA=" 90.00" #Note: The space before the number in " 90.00" is intentional.
	+ BETA=" 90.00" # Later we will check to see if the system is triclinic
	+ GAMMA=" 90.00" # by comparing these strings for equality with " 90.00"
	+ if grep -qF "CRYST1" "$PDB_FILE"; then
	+ BOXSIZE_A=`awk '/CRYST1/{print substr($0,8,8)}' < "$PDB_FILE"`
	+ BOXSIZE_B=`awk '/CRYST1/{print substr($0,17,8)}' < "$PDB_FILE"`
	+ BOXSIZE_C=`awk '/CRYST1/{print substr($0,26,8)}' < "$PDB_FILE"`
	+ ALPHA=`awk '/CRYST1/{print substr($0,35,6)}' < "$PDB_FILE"`
	+ BETA=`awk '/CRYST1/{print substr($0,42,6)}' < "$PDB_FILE"`
	+ GAMMA=`awk '/CRYST1/{print substr($0,49,6)}' < "$PDB_FILE"`
	+ fi
	+ if [ `echo "$ALPHA!=90.0"\|bc` -eq 1 ] \|\| [ `echo "$BETA!=90.0"\|bc` -eq 1 ] \|\| [ `echo "$GAMMA!=90.0"\|bc` -eq 1 ]; then
	+ # I transform the parameters from one format to the other by inverting
	+ # the transformation formula from the LAMMPS documentation (which matches
	+ # http://www.ccl.net/cca/documents/molecular-modeling/node4.html)
	+ # Disclaimer:
	+ # As of September 2012, I have not tested the code below. I think the
	+ # equations are correct, but I don't know if their are special cases
	+ # that require the coordinates to be rotated or processed beforehand.
	+ # This is an experimental feature.
	+ TRICLINIC="True"
	+ PI=3.1415926535897931
	+ BOXSIZE_X=$BOXSIZE_A
	+ BOXSIZE_Y=`awk "BEGIN{print $BOXSIZE_Bsin($GAMMA$PI/180.0)}"`
	+ BOXSIZE_XY=`awk "BEGIN{print $BOXSIZE_Bcos($GAMMA$PI/180.0)}"`
	+ BOXSIZE_XZ=`awk "BEGIN{print $BOXSIZE_Ccos($BETA$PI/180.0)}"`
	+ BOXSIZE_YZ=`awk "BEGIN{ca=cos($ALPHA$PI/180.0); cb=cos($BETA$PI/180.0); cg=cos($GAMMA$PI/180.0); sg=sin($GAMMA$PI/180.0); c=$BOXSIZE_C; print c(ca-(cgcb))/sg}"`
	+ BOXSIZE_Z=`awk "BEGIN{print sqrt(($BOXSIZE_C2)-(($BOXSIZE_XZ2)+($BOXSIZE_YZ**2)))}"`
	+ else
	+ BOXSIZE_X=$BOXSIZE_A
	+ BOXSIZE_Y=$BOXSIZE_B
	+ BOXSIZE_Z=$BOXSIZE_C
	+ BOXSIZE_XY=0.0
	+ BOXSIZE_XZ=0.0
	+ BOXSIZE_YZ=0.0
	+ fi
	+ BOXSIZE_MINX=0.0
	+ BOXSIZE_MINY=0.0
	+ BOXSIZE_MINZ=0.0
	+ BOXSIZE_MAXX=$BOXSIZE_X
	+ BOXSIZE_MAXY=$BOXSIZE_Y
	+ BOXSIZE_MAXZ=$BOXSIZE_Z
	+
	+ #else: If the arguments are not understood in this script, then
	+ # pass them on to "lttree.py"
	+ else
	+ if [ -z "$TTREE_ARGS" ]; then
	+ TTREE_ARGS="\"$A\""
	+ else
	+ TTREE_ARGS="${TTREE_ARGS} \"$A\""
	+ fi
	+ fi
	+done
	+
	+
	+
	+
	+
	+
	+
	+
	+# --------------------------------------------------------------------
	+# --- Now run ttree/lttree to generate the file fragments we need. ---
	+# ------ (Afterwards, we will paste these fragments together.) -----
	+# --------------------------------------------------------------------
	+
	+
	+
	+
	+
	+# If checking is not disabled, then first check for common spelling errors.
	+
	+if [ -n "$LTTREE_CHECK_COMMAND" ]; then
	+ if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS; then
	+ exit 1
	+ fi
	+fi
	+
	+
	+# --- Run ttree. ---
	+#
	+# 3, 2, 1, ...
	+
	+if ! eval $LTTREE_COMMAND $TTREE_ARGS; then
	+ exit 1
	+fi
	+
	+# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
	+# > Traceback (most recent call last):
	+# > File "./lttree.py", line...
	+# .-.
	+# (0.0)
	+# '=.\|m\|.='
	+# .='`"``=.
	+#
	+# Hopefully this does not happen.
	+# !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
	+
	+echo "" >&2
	+
	+
	+if [ -s "${data_atoms}" ]; then
	+ remove_duplicate_atoms.py < "${data_atoms}" > "${data_atoms}.tmp"
	+ mv -f "${data_atoms}.tmp" "${data_atoms}"
	+ remove_duplicate_atoms.py < "${data_atoms}".template > "${data_atoms}.tmp"
	+ mv -f "${data_atoms}.tmp" "${data_atoms}".template
	+ renumber_DATA_first_column.py < ${data_atoms} > "${data_atoms}.tmp"
	+ mv -f "${data_atoms}.tmp" "${data_atoms}"
	+else
	+ echo "Error: There are no atoms in your system." >&2
	+ echo "" >&2
	+ echo " Make sure that the object(s) you created are indeed molecules." >&2
	+ echo " (Molecule objects must contain at least one" >&2
	+ echo " write(\"${data_atoms}\") command.)" >&2
	+ echo "" >&2
	+ echo " (This error often occurs if you instantiated an object" >&2
	+ echo " which you thought was a molecule, but it is actually" >&2
	+ echo " only a namespace, a force-field name or category" >&2
	+ echo " containing the definitions of other molecules.)" >&2
	+ echo "" >&2
	+ exit 1
	+fi
	+
	+
	+
	+
	+
	+# ---------------- Interactions By Type -----------------
	+# At the time of writing, bonded-interactions-by-atom-type were not
	+# understood by LAMMPS. These features require auxilliary python scripts.
	+# These data sections must be processed before everything else (because
	+# they effect the other data sections, and the ttree_assignments.txt file.)
	+# -------------------------------------------------------
	+if [ -s "$data_angles_by_type" ]; then
	+ echo "\nGenerating 3-body angle interactions by atom/bond type" >&2
	+ #-- Generate a file containing the list of interactions on separate lines --
	+ if ! $NBODY_COMMAND Angles \
	+ -atoms "${data_atoms}.template" \
	+ -bonds "${data_bonds}.template" \
	+ -nbodybytype "${data_angles_by_type}.template" \
	+ -prefix '$/angle:bytype' > gen_Angles.template.tmp; then
	+ exit 1
	+ fi
	+
	+ # ---- cleanup: ----
	+ # ---- Re-build the "${data_angles}.template" file ----
	+ # Instert these lines into the "${data_angles}.template" file which includes
	+ # the newly generated interactions. (Note: these are in .template format)
	+
	+ cp gen_Angles.template.tmp new_Angles.template.tmp
	+ if [ -s "${data_angles}.template" ]; then
	+ # Then append existing "Angles" to the end of the generated interactions
	+ # (Hopefully this way they will override those interactions.)
	+ cat "${data_angles}.template" >> new_Angles.template.tmp
	+ fi
	+ mv -f new_Angles.template.tmp "${data_angles}.template"
	+
	+ echo "(Repairing ttree_assignments.txt file after angles added.)" >&2
	+
	+ # ---- Repair the ttree_assignments.txt file ----
	+ # The next 2 lines extract the variable names from data_new.template.tmp
	+ # and instert them into the appropriate place in ttree_assignments.txt
	+ # (renumbering the relevant variable-assignments to avoid clashes).
	+ if ! $NBODY_FIX_COMMAND '/angle' gen_Angles.template.tmp \
	+ < ttree_assignments.txt \
	+ > ttree_assignments.tmp; then
	+ exit 1
	+ fi
	+
	+ echo "(Rendering ttree_assignments.tmp file after angles added.)" >&2
	+
	+ # ---- Re-build (render) the "$data_angles" file ----
	+ # Now substitute these variable values (assignments) into the variable
	+ # names present in the .template file. (We want to convert the file from
	+ # a .template format into an ordinary (numeric) LAMMPS data-section format.)
	+ if ! $TTREE_RENDER ttree_assignments.tmp \
	+ < "${data_angles}.template" \
	+ > "$data_angles"; then
	+ exit 1
	+ fi
	+
	+ mv -f ttree_assignments.tmp ttree_assignments.txt
	+ rm -f gen_Angles.template.tmp new_Angles.template.tmp
	+fi
	+
	+
	+
	+if [ -s "$data_dihedrals_by_type" ]; then
	+ echo "\nGenerating 4-body dihedral interactions by atom/bond type" >&2
	+ #-- Generate a file containing the list of interactions on separate lines --
	+ if ! $NBODY_COMMAND Dihedrals \
	+ -atoms "${data_atoms}.template" \
	+ -bonds "${data_bonds}.template" \
	+ -nbodybytype "${data_dihedrals_by_type}.template" \
	+ -prefix '$/dihedral:bytype' > gen_Dihedrals.template.tmp; then
	+ exit 1
	+ fi
	+ # ---- cleanup: ----
	+ # ---- Re-build the "${data_dihedrals}.template" file ----
	+ # Instert these lines into the "${data_dihedrals}.template" file which includes
	+ # the newly generated interactions. (Note: these are in .template format)
	+
	+ cp -f gen_Dihedrals.template.tmp new_Dihedrals.template.tmp
	+ if [ -s "${data_dihedrals}.template" ]; then
	+ # Then append existing "Dihedrals" to the end of the generated interactions
	+ # (Hopefully this way they will override those interactions.)
	+ cat "${data_dihedrals}.template" >> new_Dihedrals.template.tmp
	+ fi
	+ mv -f new_Dihedrals.template.tmp "${data_dihedrals}.template"
	+
	+ echo "(Repairing ttree_assignments.txt file after dihedrals added.)" >&2
	+
	+ # ---- Repair the ttree_assignments.txt file ----
	+ # The next 2 lines extract the variable names from data_new.template.tmp
	+ # and instert them into the appropriate place in ttree_assignments.txt
	+ # (renumbering the relevant variable-assignments to avoid clashes).
	+ if ! $NBODY_FIX_COMMAND '/dihedral' gen_Dihedrals.template.tmp \
	+ < ttree_assignments.txt \
	+ > ttree_assignments.tmp; then
	+ exit 1
	+ fi
	+
	+ echo "(Rendering ttree_assignments.tmp file after dihedral added.)" >&2
	+
	+ # ---- Re-build (render) the "$data_dihedrals" file ----
	+ # Now substitute these variable values (assignments) into the variable
	+ # names present in the .template file. (We want to convert the file from
	+ # a .template format into an ordinary (numeric) LAMMPS data-section format.)
	+ if ! $TTREE_RENDER ttree_assignments.tmp \
	+ < "${data_dihedrals}.template" \
	+ > "$data_dihedrals"; then
	+ exit 1
	+ fi
	+
	+ mv -f ttree_assignments.tmp ttree_assignments.txt
	+ rm -f gen_Dihedrals.template.tmp new_Dihedrals.template.tmp
	+fi
	+
	+
	+
	+if [ -s "$data_impropers_by_type" ]; then
	+ echo "Generating 4-body impropers interactions by atom/bond type" >&2
	+ #-- Generate a file containing the list of interactions on separate lines --
	+ if ! $NBODY_COMMAND Impropers \
	+ -atoms "${data_atoms}.template" \
	+ -bonds "${data_bonds}.template" \
	+ -nbodybytype "${data_impropers_by_type}.template" \
	+ -prefix '$/improper:bytype' > gen_Impropers.template.tmp; then
	+ exit 1
	+ fi
	+ # ---- cleanup: ----
	+ # ---- Re-build the "${data_impropers}.template" file ----
	+ # Instert these lines into the "${data_impropers}.template" file which includes
	+ # the newly generated interactions. (Note: these are in .template format)
	+
	+ cp gen_Impropers.template.tmp new_Impropers.template.tmp
	+ if [ -s "${data_impropers}.template" ]; then
	+ # Then append existing "Impropers" to the end of the generated interactions
	+ # (Hopefully this way they will override those interactions.)
	+ cat "${data_impropers}.template" >> new_Impropers.template.tmp
	+ fi
	+ mv -f new_Impropers.template.tmp "${data_impropers}.template"
	+
	+ echo "(Repairing ttree_assignments.txt file after impropers added.)" >&2
	+
	+ # ---- Repair the ttree_assignments.txt file ----
	+ # The next 2 lines extract the variable names from data_new.template.tmp
	+ # and instert them into the appropriate place in ttree_assignments.txt
	+ # (renumbering the relevant variable-assignments to avoid clashes).
	+ if ! $NBODY_FIX_COMMAND '/improper' gen_Impropers.template.tmp \
	+ < ttree_assignments.txt \
	+ > ttree_assignments.tmp; then
	+ exit 1
	+ fi
	+
	+ echo "(Rendering ttree_assignments.tmp file after impropers added.)" >&2
	+
	+ # ---- Re-build (render) the "$data_impropers" file ----
	+ # Now substitute these variable values (assignments) into the variable
	+ # names present in the .template file. (We want to convert the file from
	+ # a .template format into an ordinary (numeric) LAMMPS data-section format.)
	+ if ! $TTREE_RENDER ttree_assignments.tmp \
	+ < "${data_impropers}.template" \
	+ > "$data_impropers"; then
	+ exit 1
	+ fi
	+
	+ mv -f ttree_assignments.tmp ttree_assignments.txt
	+ rm -f gen_Impropers.template.tmp new_Impropers.template.tmp
	+fi
	+
	+
	+# -------------------------------------------------------
	+# If present, then remove duplicate bonds, angles, dihedrals, and impropers
	+# (unless overridden by the user).
	+# -------------------------------------------------------
	+
	+
	+if [ -s "${data_masses}" ]; then
	+ remove_duplicate_atoms.py < "${data_masses}" > "${data_masses}.tmp"
	+ mv -f "${data_masses}.tmp" "${data_masses}"
	+fi
	+
	+
	+
	+if [ -s "${data_bonds}" ]; then
	+ if [ ! -z $REMOVE_DUPLICATE_BONDS ]; then
	+ remove_duplicates_nbody.py 2 < "${data_bonds}" > "${data_bonds}.tmp"
	+ mv "${data_bonds}.tmp" "${data_bonds}"
	+ remove_duplicates_nbody.py 2 < "${data_bonds}".template > "${data_bonds}.tmp"
	+ mv "${data_bonds}.tmp" "${data_bonds}".template
	+ fi
	+ renumber_DATA_first_column.py < ${data_bonds} > "${data_bonds}.tmp"
	+ mv -f "${data_bonds}.tmp" "${data_bonds}"
	+fi
	+
	+
	+if [ -s "${data_angles}" ]; then
	+ if [ ! -z $REMOVE_DUPLICATE_ANGLES ]; then
	+ remove_duplicates_nbody.py 3 < "${data_angles}" > "${data_angles}.tmp"
	+ mv "${data_angles}.tmp" "${data_angles}"
	+ remove_duplicates_nbody.py 3 < "${data_angles}".template > "${data_angles}.tmp"
	+ mv "${data_angles}.tmp" "${data_angles}".template
	+ fi
	+ renumber_DATA_first_column.py < ${data_angles} > "${data_angles}.tmp"
	+ mv -f "${data_angles}.tmp" "${data_angles}"
	+fi
	+
	+
	+if [ -s "${data_dihedrals}" ]; then
	+ if [ ! -z $REMOVE_DUPLICATE_DIHEDRALS ]; then
	+ remove_duplicates_nbody.py 4 < "${data_dihedrals}" > "${data_dihedrals}.tmp"
	+ mv "${data_dihedrals}.tmp" "${data_dihedrals}"
	+ remove_duplicates_nbody.py 4 < "${data_dihedrals}".template > "${data_dihedrals}.tmp"
	+ mv "${data_dihedrals}.tmp" "${data_dihedrals}".template
	+ fi
	+ renumber_DATA_first_column.py < ${data_dihedrals} > "${data_dihedrals}.tmp"
	+ mv -f "${data_dihedrals}.tmp" "${data_dihedrals}"
	+fi
	+
	+
	+if [ -s "${data_impropers}" ]; then
	+ if [ ! -z $REMOVE_DUPLICATE_IMPROPERS ]; then
	+ remove_duplicates_nbody.py 4 < "${data_impropers}" > "${data_impropers}.tmp"
	+ mv "${data_impropers}.tmp" "${data_impropers}"
	+ remove_duplicates_nbody.py 4 < "${data_impropers}".template > "${data_impropers}.tmp"
	+ mv "${data_impropers}.tmp" "${data_impropers}".template
	+ fi
	+ renumber_DATA_first_column.py < ${data_impropers} > "${data_impropers}.tmp"
	+ mv -f "${data_impropers}.tmp" "${data_impropers}"
	+fi
	+
	+# -------------------------------------------------------
	+
	+
	+NATOMTYPES=`awk '/^@\/atom:/{n++}END{print n}' < ttree_assignments.txt`
	+NBONDTYPES=`awk '/^@\/bond:/{n++}END{print n}' < ttree_assignments.txt`
	+NANGLETYPES=`awk '/^@\/angle:/{n++}END{print n}' < ttree_assignments.txt`
	+NDIHEDRALTYPES=`awk '/^@\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
	+NIMPROPERTYPES=`awk '/^@\/improper:/{n++}END{print n}' < ttree_assignments.txt`
	+
	+#NATOMS=`awk '/^\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
	+#NBONDS=`awk '/^\$\/bond:/{n++}END{print n}' < ttree_assignments.txt`
	+#NANGLES=`awk '/^\$\/angle:/{n++}END{print n}' < ttree_assignments.txt`
	+#NDIHEDRALS=`awk '/^\$\/dihedral:/{n++}END{print n}' < ttree_assignments.txt`
	+#NIMPROPERS=`awk '/^\$\/improper:/{n++}END{print n}' < ttree_assignments.txt`
	+
	+NATOMS="0"
	+NBONDS="0"
	+NANGLES="0"
	+NDIHEDRALS="0"
	+NIMPROPERS="0"
	+
	+if [ -s "${data_atoms}" ]; then
	+ NATOMS=`awk 'END{print NR}' < ${data_atoms}`
	+fi
	+if [ -s "${data_bonds}" ]; then
	+ NBONDS=`awk 'END{print NR}' < ${data_bonds}`
	+fi
	+if [ -s "${data_angles}" ]; then
	+ NANGLES=`awk 'END{print NR}' < ${data_angles}`
	+fi
	+if [ -s "${data_dihedrals}" ]; then
	+ NDIHEDRALS=`awk 'END{print NR}' < ${data_dihedrals}`
	+fi
	+if [ -s "${data_impropers}" ]; then
	+ NIMPROPERS=`awk 'END{print NR}' < ${data_impropers}`
	+fi
	+
	+
	+rm -f "$OUT_FILE_DATA"
	+
	+
	+echo "LAMMPS Description" > "$OUT_FILE_DATA"
	+echo "" >> "$OUT_FILE_DATA"
	+echo " $NATOMS atoms" >> "$OUT_FILE_DATA"
	+if [ -n "$NBONDS" ]; then
	+ echo " $NBONDS bonds" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NANGLES" ]; then
	+ echo " $NANGLES angles" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NDIHEDRALS" ]; then
	+ echo " $NDIHEDRALS dihedrals" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NIMPROPERS" ]; then
	+ echo " $NIMPROPERS impropers" >> "$OUT_FILE_DATA"
	+fi
	+
	+echo "" >> "$OUT_FILE_DATA"
	+echo " $NATOMTYPES atom types" >> "$OUT_FILE_DATA"
	+
	+if [ -n "$NBONDTYPES" ]; then
	+ echo " $NBONDTYPES bond types" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NANGLETYPES" ]; then
	+ echo " $NANGLETYPES angle types" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NDIHEDRALTYPES" ]; then
	+ echo " $NDIHEDRALTYPES dihedral types" >> "$OUT_FILE_DATA"
	+fi
	+if [ -n "$NIMPROPERTYPES" ]; then
	+ echo " $NIMPROPERTYPES improper types" >> "$OUT_FILE_DATA"
	+fi
	+echo "" >> "$OUT_FILE_DATA"
	+
	+
	+# --- PERIODIC BOUNDARY CONDITIONS ---
	+
	+# Note: If there is a "$data_boundary" file present, it overrides any settings
	+# which may have been stored in a pdb file or other external file.
	+
	+if [ -s "$data_pbc" ] && [ ! -s "$data_boundary" ]; then
	+ mv -f "$data_pbc" "$data_boundary"
	+ echo "WARNING: write_once(\"$data_pbc\") is depreciated" >&2
	+ echo " Use write_once(\"$data_boundary\") instead" >&2
	+fi
	+
	+if [ -s "$data_boundary" ]; then
	+ # Copy the boundary conditions from the "$data_boundary" file.
	+ # Don't assume there is only one line containing "xlo xhi", for example.
	+ # It's possible the user wrote the boundary conditions multiple times.
	+ # As always, the most recent setting overrides the earlier settings.
	+ BOXSIZE_MINX=`awk '{if ($3=="xlo") {xlo=$1}} END{print xlo}' < "$data_boundary"`
	+ BOXSIZE_MAXX=`awk '{if ($4=="xhi") {xhi=$2}} END{print xhi}' < "$data_boundary"`
	+
	+ BOXSIZE_MINY=`awk '{if ($3=="ylo") {ylo=$1}} END{print ylo}' < "$data_boundary"`
	+ BOXSIZE_MAXY=`awk '{if ($4=="yhi") {yhi=$2}} END{print yhi}' < "$data_boundary"`
	+
	+ BOXSIZE_MINZ=`awk '{if ($3=="zlo") {zlo=$1}} END{print zlo}' < "$data_boundary"`
	+ BOXSIZE_MAXZ=`awk '{if ($4=="zhi") {zhi=$2}} END{print zhi}' < "$data_boundary"`
	+
	+ if [ -z "$BOXSIZE_MINX" ] \|\| [ -z "$BOXSIZE_MAXX" ]; then
	+ echo "Error: Problem with box boundary format (\"xlo xhi\") in \"$data_boundary\"" >&2
	+ exit 7
	+ fi
	+ if [ -z "$BOXSIZE_MINY" ] \|\| [ -z "$BOXSIZE_MAXY" ]; then
	+ echo "Error: Problem with box boundary format (\"ylo yhi\") in \"$data_boundary\"" >&2
	+ exit 8
	+ fi
	+ if [ -z "$BOXSIZE_MINZ" ] \|\| [ -z "$BOXSIZE_MAXZ" ]; then
	+ echo "Error: Problem with box boundary format (\"zlo zhi\") in \"$data_boundary\"" >&2
	+ exit 9
	+ fi
	+
	+ BOXSIZE_XY=`awk '{if ($4=="xy") {xy=$1}} END{print xy}' < "$data_boundary"`
	+ BOXSIZE_XZ=`awk '{if ($5=="xz") {xz=$2}} END{print xz}' < "$data_boundary"`
	+ BOXSIZE_YZ=`awk '{if ($6=="yz") {yz=$3}} END{print yz}' < "$data_boundary"`
	+
	+ if [ -n "$BOXSIZE_XY" ] \|\| [ -n "$BOXSIZE_XZ" ] \|\| [ -n "$BOXSIZE_YZ" ]; then
	+ if [ -n "$BOXSIZE_XY" ] && [ -n "$BOXSIZE_XZ" ] && [ -n "$BOXSIZE_YZ" ]; then
	+ TRICLINIC="True"
	+ else
	+ echo "Error: Problem with triclinic format (\"xy xz yz\") in \"$data_boundary\"" >&2
	+ exit 10
	+ fi
	+ fi
	+fi
	+
	+
	+
	+
	+if [ -z "$BOXSIZE_MINX" ] \|\| [ -z "$BOXSIZE_MAXX" ] \|\| [ -z "$BOXSIZE_MINY" ] \|\| [ -z "$BOXSIZE_MAXY" ] \|\| [ -z "$BOXSIZE_MINZ" ] \|\| [ -z "$BOXSIZE_MAXZ" ]; then
	+ echo "Periodic boundary conditions unspecified. Attempting to generate automatically." >&2
	+
	+ # By default, disable triclinic
	+ BOXSIZE_XY=""
	+ BOXSIZE_XZ=""
	+ BOXSIZE_YZ=""
	+ TRICLINIC=""
	+
	+ if [ -s "$tmp_atom_coords" ]; then
	+ # Estimate the minimimum, maximum x,y,z values
	+ # from the coordinate data.
	+
	+ MINMAX_BOUNDS=`awk 'BEGIN{first=1}{if (NF>=3){x=$1; y=$2; z=$3; if (first) {first=0; xmin=x; xmax=x; ymin=y; ymax=y; zmin=z; zmax=z;} else {if (x<xmin) xmin=x; if (x>xmax) xmax=x; if (y<ymin) ymin=y; if (y>ymax) ymax=y; if (z<zmin) zmin=z; if (z>zmax) zmax=z;}}} END{print xmin" "xmax" "ymin" "ymax" "zmin" "zmax;}' < "$tmp_atom_coords"`
	+
	+ # ...and add a narrow margin (10%) around the boundaries:
	+ BOXSIZE_MINX=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$2-$1; print $1-0.5marginwidth}"`
	+ BOXSIZE_MAXX=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$2-$1; print $2+0.5marginwidth}"`
	+ BOXSIZE_MINY=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$4-$3; print $3-0.5marginwidth}"`
	+ BOXSIZE_MAXY=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$4-$3; print $4+0.5marginwidth}"`
	+ BOXSIZE_MINZ=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$6-$5; print $5-0.5marginwidth}"`
	+ BOXSIZE_MAXZ=`echo $MINMAX_BOUNDS \| awk "{margin=0.1; width=$6-$5; print $6+0.5marginwidth}"`
	+ else
	+ # By default, choose some reasonably large box:
	+ BOXSIZE_MINX="-100.0"
	+ BOXSIZE_MAXX="100.0"
	+ BOXSIZE_MINY="-100.0"
	+ BOXSIZE_MAXY="100.0"
	+ BOXSIZE_MINZ="-100.0"
	+ BOXSIZE_MAXZ="100.0"
	+ # ...and print message scolding the user for being lazy
	+ echo "----------------------------------------------------------------------" >&2
	+ echo "---- WARNING: Unable to determine periodic boundary conditions. ----" >&2
	+ echo "---- (A default cube of volume=(200.0)^3 was used. ----" >&2
	+ echo "---- This is probably not what you want!) ----" >&2
	+ echo "---- It is recommended that you specify your periodic boundary ----" >&2
	+ echo "---- by adding a write_once(\"Boundary\") command to your .lt file. ----" >&2
	+ echo "---- For example: ----" >&2
	+ #echo "----------------------------------------------------------------------" >&2
	+ echo "---- ----" >&2
	+ echo "---- write_once(\"Boundary\") { ----" >&2
	+ echo "---- 2.51 46.79 xlo xhi ----" >&2
	+ echo "---- -4.38 35.824 ylo yhi ----" >&2
	+ echo "---- 0.3601 42.95 zlo zhi ----" >&2
	+ echo "---- } ----" >&2
	+ echo "----------------------------------------------------------------------" >&2
	+ fi
	+fi
	+
	+
	+
	+
	+if [ -n $TRICLINIC ]; then
	+ echo " $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
	+ echo " $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
	+ echo " $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
	+else
	+ # Otherwise, this is a triclinic (non orthoganal) crystal basis.
	+ # LAMMPS represents triclinic symmetry using a different set of parameters
	+ # (lx,ly,lz,xy,xz,yz) than the PDB file format (alpha,beta,gamma).
	+ echo " $BOXSIZE_MINX $BOXSIZE_MAXX xlo xhi" >> "$OUT_FILE_DATA"
	+ echo " $BOXSIZE_MINY $BOXSIZE_MAXY ylo yhi" >> "$OUT_FILE_DATA"
	+ echo " $BOXSIZE_MINZ $BOXSIZE_MAXZ zlo zhi" >> "$OUT_FILE_DATA"
	+ #echo " 0.000000 $BOXSIZE_X xlo xhi" >> "$OUT_FILE_DATA"
	+ #echo " 0.000000 $BOXSIZE_Y ylo yhi" >> "$OUT_FILE_DATA"
	+ #echo " 0.000000 $BOXSIZE_Z zlo zhi" >> "$OUT_FILE_DATA"
	+ echo " $BOXSIZE_XY $BOXSIZE_XZ $BOXSIZE_YZ xy xz yz" >> "$OUT_FILE_DATA"
	+ #echo "a,b,c,alpha,beta,gamma = $BOXSIZE_A,$BOXSIZE_B,$BOXSIZE_C,$ALPHA,$BETA,$GAMMA"
	+fi
	+echo "" >> "$OUT_FILE_DATA"
	+
	+
	+
	+
	+if [ -s "$data_header" ]; then
	+ cat "$data_header" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+
	+if [ -s "$data_masses" ]; then
	+ echo "Masses" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_masses" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ echo "WARNING: missing file \"$data_masses\"" >&2
	+fi
	+
	+
	+if [ -s "$data_pair_coeffs" ]; then
	+ echo "Pair Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_pair_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ if [ ! -s "$in_settings" ] \|\| (! grep -q pair_coeff "$in_settings"); then
	+ echo "WARNING: no pair coeffs have been set!" >&2
	+ fi
	+fi
	+
	+
	+if [ -s "$data_bond_coeffs" ]; then
	+ echo "Bond Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_bond_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ if [ -n "$NBONDTYPES" ] && ( [ ! -s "$in_settings" ] \|\| (! grep -q bond_coeff "$in_settings") ); then
	+ echo "WARNING: no bond coeff have been set!" >&2
	+ fi
	+fi
	+
	+
	+if [ -s "$data_angle_coeffs" ]; then
	+ echo "Angle Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_angle_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ if [ -n "$NANGLETYPES" ] && ( [ ! -s "$in_settings" ] \|\| (! grep -q angle_coeff "$in_settings") ); then
	+ echo "WARNING: no angle coeffs have been set!" >&2
	+ fi
	+fi
	+
	+if [ -s "$data_dihedral_coeffs" ]; then
	+ echo "Dihedral Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_dihedral_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ if [ -n "$NDIHEDRALTYPES" ] && ( [ ! -s "$in_settings" ] \|\| (! grep -q dihedral_coeff "$in_settings") ); then
	+ echo "WARNING: no dihedral coeffs have been set!" >&2
	+ fi
	+fi
	+
	+if [ -s "$data_improper_coeffs" ]; then
	+ echo "Improper Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_improper_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ if [ -n "$NIMPROPERTYPES" ] && ( [ ! -s "$in_settings" ] \|\| (! grep -q improper_coeff "$in_settings") ); then
	+ echo "WARNING: no improper coeffs have been set!" >&2
	+ fi
	+fi
	+
	+
	+# data file sections specific to class2 force-fields:
	+
	+if [ -s "$data_bondbond_coeffs" ]; then
	+ echo "BondBond Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_bondbond_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_bondangle_coeffs" ]; then
	+ echo "BondAngle Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_bondangle_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_middlebondtorsion_coeffs" ]; then
	+ echo "MiddleBondTorsion Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_middlebondtorsion_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_endbondtorsion_coeffs" ]; then
	+ echo "EndBondTorsion Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_endbondtorsion_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_angletorsion_coeffs" ]; then
	+ echo "AngleTorsion Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_angletorsion_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_angleangletorsion_coeffs" ]; then
	+ echo "AngleAngleTorsion Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_angleangletorsion_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_bondbond13_coeffs" ]; then
	+ echo "BondBond13 Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_bondbond13_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_angleangle_coeffs" ]; then
	+ echo "AngleAngle Coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_angleangle_coeffs" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+
	+
	+if [ -s "$data_atoms" ]; then
	+ echo "Atoms" >> "$OUT_FILE_DATA"
	+ if [ -s "$tmp_atom_coords" ]; then
	+ echo "# (Note: x,y,z coordinates may overlap and can be modified later.)" >> "$OUT_FILE_DATA"
	+ else
	+ echo "" >> "$OUT_FILE_DATA"
	+ fi
	+ cat "$data_atoms" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+else
	+ echo "WARNING: missing file \"$data_atoms\"" >&2
	+fi
	+
	+if [ -s "$data_ellipsoids" ]; then
	+ echo "Ellipsoids" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_ellipsoids" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_triangles" ]; then
	+ echo "Triangles" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_triangles" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_lines" ]; then
	+ echo "Lines" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_lines" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_velocities" ]; then
	+ echo "Velocities" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_velocities" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+#else
	+# echo "Velocities" >> "$OUT_FILE_DATA"
	+# echo "" >> "$OUT_FILE_DATA"
	+# awk '{print $1 " 0.0 0.0 0.0"}' < "$data_atoms" >> "$OUT_FILE_DATA"
	+# echo "" >> "$OUT_FILE_DATA"
	+fi
	+
	+if [ -s "$data_bonds" ]; then
	+ echo "Bonds" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_bonds" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+#else
	+# echo "WARNING: missing file \"$data_bonds\"" >&2
	+fi
	+
	+
	+
	+if [ -s "$data_angles" ]; then
	+ echo "Angles" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_angles" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+#else
	+# echo "WARNING: missing file \"$data_angles\"" >&2
	+fi
	+
	+if [ -s "$data_dihedrals" ]; then
	+ echo "Dihedrals" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_dihedrals" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+#else
	+# echo "WARNING: missing file \"$data_dihedrals\"" >&2
	+fi
	+
	+if [ -s "$data_impropers" ]; then
	+ echo "Impropers" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_impropers" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+#else
	+# echo "WARNING: missing file \"$data_impropers\"" >&2
	+fi
	+
	+
	+
	+
	+
	+
	+rm -f $OUT_FILE_INPUT_SCRIPT
	+
	+if [ -s "$in_init" ]; then
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ cp -f "$in_init" $OUT_FILE_INIT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "# ----------------- Init Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "include \"$OUT_FILE_INIT\"" >> $OUT_FILE_INPUT_SCRIPT
	+ #echo "# \"$in_init\" typically contains various styles, dimensions, and units:" >> $OUT_FILE_INPUT_SCRIPT
	+ #echo "include \"$in_init\"" >> $OUT_FILE_INPUT_SCRIPT
	+ #cat "$in_init" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+fi
	+
	+
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# ----------------- Atom Definition Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+echo "read_data \"$OUT_FILE_DATA\"" >> $OUT_FILE_INPUT_SCRIPT
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# ----------------- Settings Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+
	+
	+if [ -s "$in_settings" ]; then
	+ #echo "# \"$in_settings\" typically contains coeffs, fixes, groups & modify commands:" >> $OUT_FILE_INPUT_SCRIPT
	+ #echo "include \"$in_settings\"" >> $OUT_FILE_INPUT_SCRIPT
	+ #cat "$in_settings" >> $OUT_FILE_INPUT_SCRIPT
	+ cp -f "$in_settings" $OUT_FILE_SETTINGS
	+ echo "include \"$OUT_FILE_SETTINGS\"" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+fi
	+
	+
	+if [ -s "$tmp_atom_coords" ]; then
	+ rm -f "$OUT_FILE_COORDS"
	+ awk '{if (NF>=3) {natom++; print "set atom "natom" x "$1" y "$2" z "$3" image 0 0 0"}}' < "$tmp_atom_coords" >> "$OUT_FILE_COORDS"
	+ echo "# Load the atom coordinates:" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "include \"$OUT_FILE_COORDS\"" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ NATOMS=`awk '/^\\\$\/atom:/{n++}END{print n}' < ttree_assignments.txt`
	+ NATOMCRDS=`awk '{if (NF>=3) natom+=1} END{print(natom)}' < "$tmp_atom_coords"`
	+ if [ $NATOMS -ne $NATOMCRDS ]; then
	+ echo "Error: Number of atoms in coordinate file provided by user ($NATOMCRDS)" >&2
	+ echo "does not match the number of atoms generated in ttree file ($NATOMS)" >&2
	+ exit 6
	+ fi
	+else
	+ rm -f "$OUT_FILE_COORDS"
	+# echo "Warning: (moltemplate.sh)" >&2
	+# echo " Atomic coordinates were not supplied externally" >&2
	+# echo " (for example using the \"-pdb\" or \"-xyz\" arguments)." >&2
	+# echo " Hopefully you used rot(), trans() lttree commands to move" >&2
	+# echo " molecules to non-overlapping positions." >&2
	+fi
	+
	+
	+
	+
	+# ############## CLEAN UP ################
	+
	+# A lot of files have been created along the way.
	+# However only a few of them are actually useful.
	+#
	+# Optional: clean up some non-essential temporary
	+# files created by running ttree
	+# We move the non-essential files into a different directory
	+# (but we don't delete them).
	+
	+if [ ! -d output_ttree ]; then
	+ mkdir output_ttree
	+fi
	+
	+
	+
	+
	+# Move temporary files into the "output_ttree/" directory:
	+OIFS=$IFS
	+#IFS=$'\n'
	+IFS="
	+"
	+for file in $MOLTEMPLATE_TEMP_FILES; do
	+ #echo "file=\"$file\""
	+ rm -f "output_ttree/$file" >/dev/null 2>&1 \|\| true
	+ mv "$file" output_ttree/ >/dev/null 2>&1 \|\| true
	+done
	+IFS=$OIFS
	+
	+
	+
	+
	+
	+# ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################
	+
	+
	+N_data_prefix=`expr length "$data_prefix"`
	+ls "${data_prefix}"* 2> /dev/null \| while read file_name; do
	+ #If using bash:
	+ #section_name="${file_name:$N_data_prefix}"
	+ #If using sh:
	+ section_name=`expr substr "$file_name" $(($N_data_prefix+1)) 1000000`
	+ # Create a new section in the data file
	+ # matching the portion of the name of
	+ # the file after the data_prefix.
	+ echo "" >> "$OUT_FILE_DATA"
	+ echo "$section_name" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$file_name" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ mv -f "$file_name" output_ttree/
	+done
	+
	+if [ -e "$data_prefix_no_space" ]; then
	+ echo "" >> "$OUT_FILE_DATA"
	+ cat "$data_prefix_no_space" >> "$OUT_FILE_DATA"
	+ echo "" >> "$OUT_FILE_DATA"
	+ mv -f "$data_prefix_no_space" output_ttree/
	+fi
	+
	+
	+
	+N_in_prefix=`expr length "$in_prefix"`
	+ls "${in_prefix}"* 2> /dev/null \| while read file_name; do
	+ #If using bash:
	+ #section_name="${file_name:$N_in_prefix}"
	+ #If using sh:
	+ section_name=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000`
	+ # Create a new section in the lammps input script
	+ # matching the portion of the name of
	+ # the file after the in_prefix.
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "# ----------------- $section_name Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ cat "$file_name" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ mv -f "$file_name" output_ttree/
	+done
	+
	+if [ -e "$in_prefix_no_space" ]; then
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ cat "$in_prefix_no_space" >> $OUT_FILE_INPUT_SCRIPT
	+ echo "" >> $OUT_FILE_INPUT_SCRIPT
	+ mv -f "$in_prefix_no_space" output_ttree/
	+fi
	+
	+
	+# Swap the order of atom types I, J in all "pair_coeff I J ..." commands
	+# whenever I > J. Do this for every input script file generated by moltemplate.
	+# (Perhaps later I'll check to make sure the user did not specify contradictory
	+# "pair_coeff I J ..." and "pair_coeff J I ..." commands, but I won't do it
	+# here, because at this point we've thrown away the original atom type names,
	+# so there's no easy way to explain the problem to the user if there is one.)
	+
	+echo "" > input_scripts_so_far.tmp
	+
	+for file_name in "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS" "$OUT_FILE_INIT"; do
	+ if [ -s "$file_name" ]; then
	+ echo "postprocessing file \"$file_name\"" >&2
	+ postprocess_input_script.py input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp
	+ echo "" >&2
	+ mv "$file_name".tmp "$file_name"
	+ cat "$file_name" >> input_scripts_so_far.tmp
	+ fi
	+done
	+
	+
	+ls "${in_prefix}"* 2> /dev/null \| while read file_name; do
	+ echo "postprocessing file \"$file_name\"" >&2
	+ postprocess_input_script.py input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp
	+ echo "" >&2
	+ mv "$file_name".tmp "$file_name"
	+ cat "$file_name" >> input_scripts_so_far.tmp
	+done
	+
	+rm -f input_scripts_so_far.tmp
	+
	+
	+# ############ Optional: Add a fake run section as an example ############
	+
	+
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# ----------------- Run Section -----------------" >> $OUT_FILE_INPUT_SCRIPT
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# The lines above define the system you want to simulate." >> $OUT_FILE_INPUT_SCRIPT
	+echo "# What you do next is up to you." >> $OUT_FILE_INPUT_SCRIPT
	+echo "# Typically a user would minimize and equilibrate" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# the system using commands similar to the following:" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# ---- examples ----" >> $OUT_FILE_INPUT_SCRIPT
	+echo "#" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- minimize --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# minimize 1.0e-5 1.0e-7 1000 10000" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# (Note: Some fixes, for example \"shake\", interfere with the minimize command," >> $OUT_FILE_INPUT_SCRIPT
	+echo "# You can use the \"unfix\" command to disable them before minimization.)" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- declare time step for normal MD --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- run at constant pressure (Nose-Hoover)--" >> $OUT_FILE_INPUT_SCRIPT
	+#echo "# timestep 1.0" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0">>$OUT_FILE_INPUT_SCRIPT
	+echo "# -- ALTERNATELY, run at constant volume (Nose-Hoover) --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- ALTERNATELY, run at constant volume using Langevin dynamics. --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- (This is good for sparse CG polymers in implicit solvent.) --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "fix fxlan all langevin 300.0 300.0 5000 48279" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# -- Now, finally run the simulation --" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# run 50000" >> $OUT_FILE_INPUT_SCRIPT
	+#echo "# write_restart system_after_nvt.rst" >> $OUT_FILE_INPUT_SCRIPT
	+#echo "# run 50000" >> $OUT_FILE_INPUT_SCRIPT
	+#echo "# write_restart system_after_npt.rst" >> $OUT_FILE_INPUT_SCRIPT
	+echo "# ---- (end of examples) ----">> $OUT_FILE_INPUT_SCRIPT
	+#echo "# It is the responsibility of the user to learn LAMMPS and specify these">>$OUT_FILE_INPUT_SCRIPT
	+#echo "# these commands." >> $OUT_FILE_INPUT_SCRIPT
	+echo "" >> $OUT_FILE_INPUT_SCRIPT
	+
	diff --git a/tools/moltemplate/src/nbody_Angles.py b/tools/moltemplate/src/nbody_Angles.py
	new file mode 100644
	index 000000000..df2bb0185
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_Angles.py
	@@ -0,0 +1,41 @@
	+from nbody_graph_search import Ugraph
	+
	+# To find 3-body "angle" interactions, we would use this subgraph:
	+#
	+#
	+# ------* => 1st bond connects atoms 0 and 1
	+# 0 1 2 2nd bond connects atoms 1 and 2
	+#
	+
	+bond_pattern = Ugraph([(0,1), (1,2)])
	+# (Ugraph atom indices begin at 0, not 1)
	+
	+
	+# The next function eliminates the redundancy between 0-1-2 and 2-1-0:
	+def canonical_order(match):
	+ """
	+ When searching for atoms with matching bond patterns GraphMatcher
	+ often returns redundant results. We must define a "canonical_order"
	+ function which sorts the atoms and bonds in a way which is consistent
	+ with the type of N-body interaction being considered.
	+ The atoms (and bonds) in a candidate match are rearranged by the
	+ canonical_order(). Then the re-ordered list of atom and bond ids is
	+ tested against the list of atom/bond ids in the matches-found-so-far,
	+ before it is added to the list of interactions found so far.
	+ (For example, it does not make sense to define a separate 3-body angle
	+ interaction between atoms 1, 2, 3 AND 3, 2, 1. This is the same triplet
	+ of atoms, and the angle between them is the same.)
	+
	+ """
	+ # match[0][0:2] contains the ID numbers for the 3 atoms in the match
	+ atom0 = match[0][0]
	+ atom1 = match[0][1]
	+ atom2 = match[0][2]
	+ # match[1][0:1] contains the ID numbers for the 2 bonds
	+ bond0 = match[1][0]
	+ bond1 = match[1][1]
	+ if atom0 < atom2:
	+ #return ((atom0, atom1, atom2), (bond0, bond1)) same thing as:
	+ return match
	+ else:
	+ return ((atom2, atom1, atom0), (bond1, bond0))
	diff --git a/tools/moltemplate/src/nbody_Dihedrals.py b/tools/moltemplate/src/nbody_Dihedrals.py
	new file mode 100644
	index 000000000..d3243b0d4
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_Dihedrals.py
	@@ -0,0 +1,44 @@
	+from nbody_graph_search import Ugraph
	+
	+# To find 4-body "dihedral" interactions, we would use this subgraph:
	+#
	+# 1st bond connects atoms 0 and 1
	+# --------- => 2nd bond connects atoms 1 and 2
	+# 0 1 2 3 3rd bond connects atoms 2 and 3
	+#
	+
	+bond_pattern = Ugraph([(0,1), (1,2), (2,3)])
	+# (Ugraph atom indices begin at 0, not 1)
	+
	+
	+def canonical_order(match):
	+ """
	+ When searching for atoms with matching bond patterns GraphMatcher
	+ often returns redundant results. We must define a "canonical_order"
	+ function which sorts the atoms and bonds in a way which is consistent
	+ with the type of N-body interaction being considered.
	+ The atoms (and bonds) in a candidate match are rearranged by the
	+ canonical_order(). Then the re-ordered list of atom and bond ids is
	+ tested against the list of atom/bond ids in the matches-found-so-far,
	+ before it is added to the list of interactions found so far.
	+ (For example, it does not make sense to define a separate 4-body dihedral-
	+ angle interaction between atoms 1, 2, 3, 4 AND 4, 3, 2, 1. The dihedral-
	+ angle is not altered when the order of atoms is reversed, so we arbitrarily
	+ choose whichever order causes the first atom to have the lower atomID.)
	+
	+ """
	+
	+ # match[0][0:3] contains the ID numbers of the 4 atoms in the match
	+ atom0 = match[0][0]
	+ atom1 = match[0][1]
	+ atom2 = match[0][2]
	+ atom3 = match[0][3]
	+ # match[1][0:2] contains the ID numbers of the the 3 bonds
	+ bond0 = match[1][0]
	+ bond1 = match[1][1]
	+ bond2 = match[1][2]
	+ if atom0 < atom3:
	+ #return ((atom0, atom1, atom2, atom3), (bond0, bond1, bond2)) same as:
	+ return match
	+ else:
	+ return ((atom3, atom2, atom1, atom0), (bond2, bond1, bond0))
	diff --git a/tools/moltemplate/src/nbody_Impropers.py b/tools/moltemplate/src/nbody_Impropers.py
	new file mode 100644
	index 000000000..fdc2c9b7a
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_Impropers.py
	@@ -0,0 +1,41 @@
	+from nbody_graph_search import Ugraph
	+
	+# To find 4-body "improper" interactions, we would use this subgraph:
	+# 3
	+# * 1st bond connects atoms 0 and 1
	+# \| => 2nd bond connects atoms 0 and 2
	+# _.*._ 3rd bond connects atoms 0 and 3
	+# ' 0 `
	+# 1 2
	+#
	+
	+bond_pattern = Ugraph([(0,1), (0,2), (0,3)])
	+# (Ugraph atom indices begin at 0, not 1)
	+
	+
	+def canonical_order(match):
	+ """
	+ When searching for atoms with matching bond patterns GraphMatcher
	+ often returns redundant results. We must define a "canonical_order"
	+ function which sorts the atoms and bonds in a way which is consistent
	+ with the type of N-body interaction being considered.
	+ The atoms (and bonds) in a candidate match are rearranged by the
	+ canonical_order(). Then the re-ordered list of atom and bond ids is
	+ tested against the list of atom/bond ids in the matches-found-so-far,
	+ before it is added to the list of interactions found so far.
	+ (For example, it does not make sense to define a separate 4-body improper-
	+ angle interaction between atoms 1, 2, 3, 4 AND 1, 3, 2, 4. The improper-
	+ angle is defined as the angle between planes formed by atoms 1,2,3 & 2,3,4.
	+ This is not effected by swapping the middle pair of atoms so we arbitrarily
	+ sort them so that the second atom has a lower atomID than the third atom.)
	+
	+ """
	+ atom0 = match[0][0]
	+ atom1 = match[0][1]
	+ atom2 = match[0][2]
	+ atom3 = match[0][3]
	+ if atom1 <= atom2:
	+ #return ((atom0,atom1,atom2,atom3), match[1]) same thing as:
	+ return match
	+ else:
	+ return ((atom0,atom2,atom1,atom3), match[1])
	diff --git a/tools/moltemplate/src/nbody_by_type.py b/tools/moltemplate/src/nbody_by_type.py
	new file mode 100755
	index 000000000..79a1175b2
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_by_type.py
	@@ -0,0 +1,582 @@
	+#!/usr/bin/env python
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2011, Regents of the University of California
	+# All rights reserved.
	+
	+man_page_text = """
	+
	+ nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
	+ data file containing bonded many-body interactions by atom type
	+ (and bond type), and generates a list of additional interactions
	+ in LAMMPS format consistent with those type (to the standard out).
	+
	+ Typical Usage:
	+
	+ nbody_by_type.py X < old.data > new.data
	+
	+ --or--
	+
	+ nbody_by_type.py X \\
	+ -atoms atoms.data \\
	+ -bonds bonds.data \\
	+ -nbody X.data \\
	+ -nbodybytype X_by_type.data \\
	+ > new_X.data
	+
	+ In both cases "X" denotes the interaction type, which
	+ is either "Angles", "Dihedrals", or "Impropers".
	+ (Support for other interaction types can be added by the user. See below.)
	+
	+ -------- Example 1 -------
	+
	+ nbody_by_type.py X < old.data > new.data
	+
	+ In this example, nbody_by_type.py reads a LAMMPS data file
	+ "orig.data", and extracts the relevant section ("Angles",
	+ "Dihedrals", or "Impropers"). It also looks a section named "X By Type",
	+ (eg. "Angles By type", "Impropers By type", "Impropers By type")
	+ which contains a list of criteria for automatically defining additional
	+ interactions of that type. For example, this file might contain:
	+
	+ Angle By Type
	+
	+ 7 1 2 1 * *
	+ 8 2 2 * * *
	+ 9 3 4 3 * *
	+
	+ The first column is an interaction type ID.
	+ The next 3 columns are atom type identifiers.
	+ The final 2 columns are bond type identifiers.
	+ The * is a wildcard symbol indicating there is no preference for bond types
	+ in this example. (Optionally, regular expressions can also be used to
	+ define a type match, by enclosing the atom or bond type in / slashes.)
	+
	+ The first line tells us to that there should be a 3-body "Angle"
	+ interaction of type "7" whenever an atom of type 1 is bonded to an atom
	+ of type "2", which is bonded to another atom of type "1" again.
	+ The second line tells us that an angle is defined whenever three atoms
	+ are bonded together and the first two are of type "2".
	+ (Redundant angle interactions are filtered.)
	+
	+ New interactions are created for every group of bonded
	+ atoms which match these criteria if they are bonded together
	+ in the relevant way for that interaction type (as determined by
	+ nbody_X.py), and printed to the standard output. For example,
	+ suppose you are automatically generating 3-body "Angle" interactions using:
	+
	+ nbody_by_type Angles < old.data > new.data
	+
	+ The file "new.data" will be identical to "old.data", however the
	+ "Angles By Type" section will be deleted, and the following lines of
	+ text will be added to the "Angles" section:
	+
	+ 394 7 5983 5894 5895
	+ 395 7 5984 5895 5896
	+ 396 7 5985 5896 5897
	+ : : : : :
	+ 847 9 14827 14848 14849
	+
	+ The numbers in the first column are counters which assign a ID to
	+ every interaction of that type, and start where the original "Angles"
	+ data left off (New angle ID numbers do not overlap with old ID numbers).
	+ The text in the second column ("7", "9", ...) matches the text from the
	+ first column of the "Angle By Type" section of the input file.
	+
	+ -------- Example 2 -------
	+
	+ nbody_by_type.py X \\
	+ -atoms atoms.data \\
	+ -bonds bonds.data \\
	+ -nbody X.data \\
	+ -nbodybytype X_by_type.data \\
	+ -prefix "SOMESTRING" -suffix "ANOTHERSTRING" \\
	+ > new_X.data
	+
	+ In particular, for Angle interactions:
	+
	+ nbody_by_type.py Angles \\
	+ -atoms atoms.data \\
	+ -bonds bonds.data \\
	+ -nbody angles.data \\
	+ -nbodybytype angles_by_type.data \\
	+ > new_Angles.data
	+
	+ When run this way, nbody_by_type.py behaves exactly the same way
	+ as in Example 1, however only the lines of text corresponding to
	+ the new generated interactions are printed, (not the entire data file).
	+ Also note, that when run this way, nbody_by_type.py does not read the
	+ LAMMPS data from the standard input. Instead, it reads each section of
	+ the data file from a different file indicated by the arguments following
	+ the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags.
	+
	+ "Angles" is a 3-body interaction style. So when run this way,
	+ nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data).
	+
	+Note: the atom, bond and other IDs/types in need not be integers.
	+
	+Note: This program must be distributed with several python modules, including:
	+ nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py. These
	+ contain bond definitions for angular, dihedral, and improper interactions.
	+ (In case any new interaction types are ever added to LAMMPS, with only
	+ a few lines of python it is easy to edit to define new bonded
	+ interaction types by supplying new "nbody_X.py" python module.
	+ Refer to the modules listed above for examples.)
	+
	+Note: Optional "-prefix" and "-suffix" arguments can be included to decorate
	+ the interaction IDs (first column). For example, -prefix "auto_" and
	+ -suffix "_angle", causes "new_Angles.data" to contain the following text:
	+
	+ auto_394_angle 7 5983 5894 5895
	+ auto_395_angle 7 5984 5895 5896
	+ auto_396_angle 7 5985 5896 5897
	+ : : : : :
	+ auto_847_angle 9 14827 14848 14849
	+
	+"""
	+
	+
	+import sys
	+from extract_lammps_data import *
	+from nbody_by_type_lib import GenInteractions_str
	+from ttree_lex import *
	+from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
	+
	+
	+
	+def GenInteractions_lines(lines_atoms,
	+ lines_bonds,
	+ lines_nbody,
	+ lines_nbodybytype,
	+ atom_style,
	+ g_bond_pattern,
	+ canonical_order, #function to sort atoms and bonds
	+ prefix='',
	+ suffix='',
	+ report_progress = False):
	+
	+ column_names = AtomStyle2ColNames(atom_style)
	+ i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
	+
	+ atomids_str = []
	+ atomtypes_str = []
	+
	+ for iv in range(0, len(lines_atoms)):
	+ line = lines_atoms[iv].strip()
	+ if '#' in line:
	+ icomment = line.find('#')
	+ line = (line[:icomment]).strip()
	+ if len(line) > 0:
	+ tokens = SplitQuotedString(line)
	+ if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
	+ raise(InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
	+ tokens = SplitQuotedString(line)
	+ atomids_str.append(EscCharStrToChar(tokens[i_atomid]))
	+ atomtypes_str.append(EscCharStrToChar(tokens[i_atomtype]))
	+
	+ bondids_str = []
	+ bondtypes_str = []
	+ bond_pairs = []
	+ for ie in range(0, len(lines_bonds)):
	+ line = lines_bonds[ie].strip()
	+ if '#' in line:
	+ icomment = line.find('#')
	+ line = (line[:icomment]).strip()
	+ if len(line) > 0:
	+ tokens = SplitQuotedString(line)
	+ if len(tokens) < 4:
	+ raise(InputError('Error not enough columns on line '+str(ie+1)+' of \"Bonds\" section.'))
	+ bondids_str.append(EscCharStrToChar(tokens[0]))
	+ bondtypes_str.append(EscCharStrToChar(tokens[1]))
	+ bond_pairs.append( (EscCharStrToChar(tokens[2]),
	+ EscCharStrToChar(tokens[3])) )
	+
	+ typepattern_to_coefftypes = []
	+
	+ for i in range(0, len(lines_nbodybytype)):
	+ line = lines_nbodybytype[i].strip()
	+ if '#' in line:
	+ icomment = line.find('#')
	+ line = (line[:icomment]).strip()
	+ if len(line) > 0:
	+ tokens = SplitQuotedString(line)
	+
	+ if ((len(tokens) != 1 + g_bond_pattern.GetNumVerts()) and
	+ (len(tokens) != 1 + g_bond_pattern.GetNumVerts()
	+ + g_bond_pattern.GetNumEdges())):
	+ raise(InputError('Error: Wrong number of columns in \"By Type\" section of data file.\n'
	+ 'Offending line:\n'+
	+ '\"'+line+'\"\n'
	+ 'Expected either '+
	+ str(1 + g_bond_pattern.GetNumVerts()) + ' or ' +
	+ str(1 + g_bond_pattern.GetNumVerts() +
	+ g_bond_pattern.GetNumEdges())
	+ + ' colunms.'))
	+
	+ coefftype = EscCharStrToChar(tokens[0])
	+ typepattern = []
	+
	+ for typestr in tokens[1:]:
	+ if ((len(typestr) >= 2) and
	+ (typestr[0] == '/') and (typestr[-1] == '/')):
	+ regex_str = typestr[1:-1]
	+ typepattern.append( re.compile(regex_str) )
	+ else:
	+ typepattern.append(EscCharStrToChar(typestr))
	+
	+ # If the user neglected to specify the bond types, assume '*'
	+ if len(tokens) == 1 + g_bond_pattern.GetNumVerts():
	+ typepattern += [''] g_bond_pattern.GetNumEdges()
	+
	+ typepattern_to_coefftypes.append([typepattern, coefftype])
	+
	+ coefftype_to_atomids_str = GenInteractions_str(bond_pairs,
	+ g_bond_pattern,
	+ typepattern_to_coefftypes,
	+ canonical_order,
	+ atomids_str,
	+ atomtypes_str,
	+ bondids_str,
	+ bondtypes_str,
	+ report_progress)
	+ lines_nbody_new = []
	+ for coefftype, atomids_list in coefftype_to_atomids_str.items():
	+ for atomids_found in atomids_list:
	+ n = len(lines_nbody) + len(lines_nbody_new) + 1
	+ line = prefix+str(n)+suffix+' '+ \
	+ coefftype+' '+(' '.join(atomids_found))+'\n'
	+ lines_nbody_new.append(line)
	+
	+ return lines_nbody_new
	+
	+
	+
	+def GenInteractions_files(lines_data,
	+ src_bond_pattern,
	+ fname_atoms,
	+ fname_bonds,
	+ fname_nbody,
	+ fname_nbodybytype,
	+ section_name,
	+ section_name_bytype,
	+ atom_style,
	+ prefix='',
	+ suffix='',
	+ report_progress = False):
	+
	+ if fname_atoms == None:
	+ lines_atoms = [line for line in ExtractDataSection(lines_data, 'Atoms')]
	+ else:
	+ try:
	+ f = open(fname_atoms, 'r')
	+ except:
	+ sys.stderr.write('Error: Unable to open file \"'+fname_atoms+'\" for reading.\n')
	+ sys.exit(-1)
	+ lines_atoms = [line for line in f.readlines()
	+ if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
	+ f.close()
	+
	+
	+ if fname_bonds == None:
	+ lines_bonds = [line for line in ExtractDataSection(lines_data, 'Bonds')]
	+ else:
	+ try:
	+ f = open(fname_bonds, 'r')
	+ except IOError:
	+ sys.stderr.write('Error: Unable to open file \"'+fname_bonds+'\" for reading.\n')
	+ sys.exit(-1)
	+ lines_bonds = [line for line in f.readlines()
	+ if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
	+ f.close()
	+
	+
	+ if fname_nbody == None:
	+ lines_nbody = [line for line in ExtractDataSection(lines_data, section_name)]
	+ else:
	+ try:
	+ f = open(fname_nbody, 'r')
	+ lines_nbody = [line for line in f.readlines()
	+ if ((len(line.strip())>0) and (line.strip()[0] != '#'))]
	+ f.close()
	+ except IOError:
	+ #sys.stderr.write(' (omitting optional file \"'+fname_nbody+'\")\n')
	+ lines_nbody = []
	+
	+
	+ if fname_nbodybytype == None:
	+ lines_nbodybytype=[line for
	+ line in ExtractDataSection(lines_data,
	+ section_name_bytype)]
	+
	+ else:
	+ try:
	+ f = open(fname_nbodybytype, 'r')
	+ except:
	+ sys.stderr.write('Error: Unable to open file \"'+fname_nbodybytype+'\" for reading.\n')
	+ sys.exit(-1)
	+ lines_nbodybytype = [line for line in f.readlines()
	+ if((len(line.strip())>0)and(line.strip()[0]!='#'))]
	+ f.close()
	+
	+
	+ g = __import__(src_bond_pattern) #defines g.bond_pattern, g.canonical_order
	+
	+
	+ return GenInteractions_lines(lines_atoms,
	+ lines_bonds,
	+ lines_nbody,
	+ lines_nbodybytype,
	+ atom_style,
	+ g.bond_pattern,
	+ g.canonical_order,
	+ prefix,
	+ suffix,
	+ report_progress)
	+
	+
	+
	+
	+
	+
	+if __name__ == "__main__":
	+
	+ g_program_name = 'nbody_by_type.py'
	+ g_date_str = '2012-8-14'
	+ g_version_str = '0.10'
	+
	+ ####### Main Code Below: #######
	+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
	+ if sys.version < '3':
	+ sys.stderr.write(' (python version < 3)\n')
	+ else:
	+ sys.stderr.write('\n')
	+
	+ try:
	+
	+ fname_atoms = None
	+ fname_bonds = None
	+ fname_nbody = None
	+ fname_nbodybytype = None
	+ atom_style = 'full'
	+ prefix=''
	+ suffix=''
	+
	+ argv = [arg for arg in sys.argv]
	+
	+ if len(argv) == 1:
	+ raise InputError('Error: Missing argument required.\n'
	+ ' The \"'+g_program_name+'\" program requires an argument containing the\n'
	+ ' name of a section from a LAMMPS data file storing bonded interactions.\n'
	+ ' (For example: "Angles", "Dihedrals", or "Impropers".)\n'
	+ #' Note: The first letter of each section is usually capitalized.)\n'
	+ '\n'
	+ '--------------- general documentation -------------\n'
	+ '\n' + man_page_text + '\n')
	+
	+ section_name = '' # (This will be replaced later.)
	+
	+ # Loop over the remaining arguments not processed yet.
	+ # These arguments are specific to the lttree.py program
	+ # and are not understood by ttree.py:
	+ i = 1
	+ while i < len(argv):
	+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
	+ if ((argv[i].lower() == '-?') or
	+ (argv[i].lower() == '--?') or
	+ (argv[i].lower() == '-help') or
	+ (argv[i].lower() == '-help')):
	+ if i+1 >= len(argv):
	+ sys.stdout.write(man_page_text+'\n')
	+ sys.exit(0)
	+
	+ elif argv[i].lower() == '-atoms':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
	+ ' text which might appear in the "Atoms" section of a LAMMPS data file.\n')
	+ fname_atoms = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i].lower() == '-bonds':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
	+ ' text which might appear in the "Bonds" section of a LAMMPS data file.\n')
	+ fname_bonds = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i].lower() == '-nbody':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
	+
	+ #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
	+ # ' text which might appear in the "'+section_name+' section of a LAMMPS data file.\n')
	+ fname_nbody = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i].lower() == '-nbodybytype':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
	+
	+ #raise InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
	+ # ' text which might appear in the "'+section_name+' By Type" section\n'
	+ # ' of a LAMMPS data file.\n')
	+ fname_nbodybytype = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i].lower() == '-atom-style') or
	+ (argv[i].lower() == '-atom_style')):
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
	+ ' (Or single quoted string which includes a space-separated\n'
	+ ' list of column names.)\n')
	+ atom_style = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i].lower() == '-prefix':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
	+ ' (a string you want to appear to the left of the integer\n'
	+ ' which counts the bonded interactions you have generated.)\n')
	+ prefix = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i].lower() == '-suffix':
	+ if i+1 >= len(argv):
	+ raise InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
	+ ' (a string you want to appear to the right of the integer\n'
	+ ' which counts the bonded interactions you have generated.)\n')
	+ prefix = argv[i+1]
	+ del(argv[i:i+2])
	+
	+ elif argv[i][0] == '-':
	+ raise InputError('Error('+__file__+'):\n'
	+ 'Unrecogized command line argument \"'+argv[i]+'\"\n')
	+ else:
	+ i += 1
	+
	+
	+ if len(argv) == 1:
	+ raise InputError('Error: Missing argument required.\n'
	+ ' The \"'+g_program_name+'\" program requires an argument containing the\n'
	+ ' name of a section from a LAMMPS data file storing bonded interactions.\n'
	+ ' (For example: "Angles", "Dihedrals", or "Impropers".)\n')
	+ #' Note: The first letter of each section is usually capitalized.)\n'
	+
	+ elif len(argv) == 2:
	+ section_name = argv[1]
	+ bond_pattern_module_name = 'nbody_'+section_name
	+ del(argv[1:2])
	+
	+ else:
	+ # if there are more than 2 remaining arguments,
	+ problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
	+ raise InputError('Syntax Error('+__file__+'):\n\n'
	+ ' Problem with argument list.\n'
	+ ' The remaining arguments are:\n\n'
	+ ' '+(' '.join(problem_args))+'\n\n'
	+ ' (The actual problem may be earlier in the argument list.)\n')
	+
	+
	+ # ------------ Done parsing argument list ----------
	+
	+ section_name_bytype = section_name + ' By Type'
	+
	+ if (fname_atoms or fname_bonds or fname_nbody or fname_nbodybytype):
	+ output_full_DATA_file = False
	+ lines_data = []
	+ else:
	+ output_full_DATA_file = True
	+ lines_data = sys.stdin.readlines()
	+
	+ # Calculate the interactions and generate a list of lines of text
	+ lines_new_interactions = \
	+ GenInteractions_files(lines_data,
	+ bond_pattern_module_name,
	+ fname_atoms,
	+ fname_bonds,
	+ fname_nbody,
	+ fname_nbodybytype,
	+ section_name,
	+ section_name_bytype,
	+ atom_style,
	+ prefix,
	+ suffix,
	+ report_progress=True)
	+
	+ # Print this text to the standard out.
	+
	+ # Question: Do we write out the entire DATA file,
	+ # or just the portion that was generated by this program?
	+
	+ if not output_full_DATA_file:
	+ # ...then only print out the interactions which were generated
	+ # by this program, omitting any lines from the original data file:
	+
	+ # (This is the way I usually run this program.)
	+ for line in lines_new_interactions:
	+ sys.stdout.write(line)
	+
	+
	+ else:
	+
	+
	+ # ...then print out the entire data file, deleting the "By Type"
	+ # section, and adding the generated lines of text to the corresponding
	+
	+ # If present, update the interaction counter at the beginning
	+ # of the LAMMPS data file. (For example, if if 100 new "Angles"
	+ # interactions were generated, replace "2 Angles" with "102 Angles")
	+ #
	+ for i in range(0, len(lines_data)):
	+ line = lines_data[i].strip()
	+ tokens = SplitQuotedString(line)
	+
	+ # updating the interaction counter
	+ if ((len(tokens) == 2) and (tokens[1] == (section_name).lower())):
	+ tokens[0] = str(int(tokens[0]) + len(lines_new_interactions))
	+ lines_data[i] = ' '.join(tokens) + '\n'
	+
	+ # stop when you come to a section header
	+ elif line in lammps_data_sections:
	+ #"lammps_data_sections" is defined in "extract_lammps_data.py"
	+ break
	+
	+
	+ # locate the appropriate section of the data file
	+ # (storing the type of interactions we just created)
	+ i_nbody_a, i_nbody_b = \
	+ FindDataSection(lines_data, section_name)
	+
	+ if i_nbody_a == -1:
	+ if len(lines_new_interactions) > 0:
	+ # If not found, create a new section at the end of the file,
	+ # containing a section name followed by the list of lines
	+ lines_data += ['\n', section_name+'\n', '\n'] + \
	+ lines_new_interactions + ['\n']
	+ else:
	+ # Insert the new lines into the existing section
	+ lines_data[i_nbody_b:i_nbody_b] = lines_new_interactions
	+
	+ # Figure out where the "By Type" section is located
	+ # (so we skip over it)
	+ i_bytype_a, i_bytype_b = \
	+ FindDataSection(lines_data, section_name_bytype)
	+
	+ in_bytype_section = False
	+ for i in range(0, len(lines_data)):
	+ line = lines_data[i].strip()
	+ # Omit all lines of text in the 'By Type' section (including the
	+ # header and commments or blank lines which immediately follow it.)
	+ if line == section_name_bytype:
	+ in_bytype_section = True
	+ elif i == i_bytype_b:
	+ in_bytype_section = False
	+
	+ if not in_bytype_section:
	+ sys.stdout.write(lines_data[i])
	+
	+ except (ValueError, InputError) as err:
	+ sys.stderr.write('\n'+str(err)+'\n')
	+ sys.exit(-1)
	+
	diff --git a/tools/moltemplate/src/nbody_by_type_lib.py b/tools/moltemplate/src/nbody_by_type_lib.py
	new file mode 100644
	index 000000000..431172d9b
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_by_type_lib.py
	@@ -0,0 +1,312 @@
	+#!/usr/bin/env python
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+
	+import sys
	+from nbody_graph_search import *
	+#from collections import namedtuple
	+from collections import defaultdict, OrderedDict
	+from ttree_lex import MatchesPattern, MatchesAll, InputError
	+#import gc
	+
	+
	+def GenInteractions_int(G_system,
	+ g_bond_pattern,
	+ typepattern_to_coefftype,
	+ canonical_order, #function to sort atoms and bonds
	+ atomtypes_int2str,
	+ bondtypes_int2str,
	+ report_progress = False): #print messages to sys.stderr?
	+ """
	+ GenInteractions() automatically determines a list of interactions
	+ present in a system of bonded atoms (argument "G_system"),
	+ which satisfy the bond topology present in "g_bond_pattern", and
	+ satisfy the atom and bond type requirements in "typepattern_to_coefftype".
	+
	+ Whenever a set of atoms in "G_system" are bonded together in a way which
	+ matches "g_bond_pattern", and when the atom and bond types is consistent
	+ with one of the entries in "typepattern_to_coefftype", the corresponding
	+ list of atoms from G_system is appended to the list of results.
	+
	+ These results (the list of lists of atoms participating in an interaction)
	+ are organized according their corresponding "coefftype", a string
	+ which identifies the type of interaction they obey as explained above.
	+ results are returned as a dictionary using "coefftype" as the lookup key.
	+
	+ Arguments:
	+
	+ -- typepattern_to_coefftype is a list of 2-tuples --
	+ The first element of the 2-tuple is the "typepattern".
	+ It contains a string describing a list of atom types and bond types.
	+ The typepattern is associated with a "coefftype",
	+ which is the second element of the 2-tuple. This is a string
	+ which identifies the type of interaction between the atoms.
	+ Later on, this string can be used to lookup the force field
	+ parameters for this interaction elsewhere.)
	+
	+ -- Arguments: G_system, g_bond_pattern, atomtypes_int2str, bondtypes_int2str --
	+
	+ G_system stores a list of atoms and bonds, and their attributes in
	+ "Ugraph" format. In this format:
	+ Atom ID numbers are represented by indices into the G_system.verts[] list.
	+ Bond ID numbers are represented by indices into the G_system.edges[] list.
	+ Atom types are represented as integers in the G_system.verts[i].attr list.
	+ Bond types are represented as integers in the G_system.edges[i].attr list.
	+ They are converted into strings using
	+ atomtypes_int2str, and bondtypes_int2str.
	+
	+ g_bond_pattern is a graph which specifies the type of bonding between
	+ the atoms required for a match. It is in Ugraph format (however the
	+ atom and bond types are left blank.)
	+
	+ Atom and bond types are supplied by the user in string format. (These
	+ strings typically encode integers, but could be any string in principle.)
	+ The string-version of the ith atom type is stored in
	+ atomtypes_int2str[ G_system.verts[i].attr ]
	+ The string-version of the ith bond type is stored in
	+ bondtypes_int2str[ G_system.edges[i].attr ]
	+
	+ -- The "canonical_order" argument: --
	+
	+ The search for atoms with a given bond pattern often yields
	+ redundant matches. There is no difference for example
	+ between the angle formed between three consecutively
	+ bonded atoms (named, 1, 2, 3, for example), and the
	+ angle between the same atoms in reverse order (3, 2, 1).
	+ However both triplets of atoms will be returned by the subgraph-
	+ matching algorithm when searching for ALL 3-body interactions.)
	+
	+ To eliminate this redundancy, the caller must supply a "canonical_order"
	+ argument. This is a function which sorts the atoms and bonds in a way
	+ which is consistent with the type of N-body interaction being considered.
	+ The atoms (and bonds) in a candidate match are rearranged by the
	+ canonical_order(). Then the re-ordered list of atom and bond ids is
	+ tested against the list of atom/bond ids in the matches-found-so-far,
	+ before it is added.
	+
	+ """
	+
	+ if report_progress:
	+ startatomid = 0
	+ sys.stderr.write(' Searching for matching bond patterns:\n')
	+ sys.stderr.write(' 0%')
	+
	+ # Figure out which atoms from "G_system" bond together in a way which
	+ # matches the "g_bond_pattern" argument. Organize these matches by
	+ # atom and bond types and store all of the non-redundant ones in
	+ # the "interactions_by_type" variable.
	+
	+ gm = GraphMatcher(G_system, g_bond_pattern)
	+
	+ interactions_by_type = defaultdict(list)
	+
	+ for atombondids in gm.Matches():
	+ # "atombondids" is a tuple.
	+ # atombondids[0] has atomIDs from G_system corresponding to g_bond_pattern
	+ # (These atomID numbers are indices into the G_system.verts[] list.)
	+ # atombondids[1] has bondIDs from G_system corresponding to g_bond_pattern
	+ # (These bondID numbers are indices into the G_system.edges[] list.)
	+
	+ # It's convenient to organize the list of interactions-between-
	+ # atoms in a dictionary indexed by atomtypes and bondtypes.
	+ # (Because many atoms and bonds typically share the same type,
	+ # organizing the results this way makes it faster to check
	+ # whether a given interaction matches a "typepattern" defined
	+ # by the user. We only have to check once for the whole group.)
	+
	+ atombondtypes = \
	+ (tuple([G_system.GetVert(Iv).attr for Iv in atombondids[0]]),
	+ tuple([G_system.GetEdge(Ie).attr for Ie in atombondids[1]]))
	+
	+ interactions_by_type[atombondtypes].append(atombondids)
	+
	+ if report_progress:
	+ # GraphMatcher.Matches() searches for matches in an order
	+ # that selects a different atomid number from G_system,
	+ # starting at 0, and continuing up to the number of atoms (-1)
	+ # in the system (G_system.nv-1), and using this as the first
	+ # atom in the match (ie match[0][0]). This number can be used
	+ # to guess much progress has been made so far.
	+ oldatomid = startatomid
	+ startatomid = atombondids[0][0]
	+ percent_complete = (100 * startatomid) // G_system.GetNumVerts()
	+ # report less often as more progress made
	+ if percent_complete <= 4:
	+ old_pc = (100 * oldatomid) // G_system.GetNumVerts()
	+ if percent_complete > old_pc:
	+ sys.stderr.write(' '+str(percent_complete)+'%')
	+ elif percent_complete <= 8:
	+ pc_d2 = (100 * startatomid) // (2*G_system.GetNumVerts())
	+ oldpc_d2 = (100 * oldatomid) // (2*G_system.GetNumVerts())
	+ if pc_d2 > oldpc_d2:
	+ sys.stderr.write(' '+str(percent_complete)+'%')
	+ elif percent_complete <= 20:
	+ pc_d4 = (100 * startatomid) // (4*G_system.GetNumVerts())
	+ oldpc_d4 = (100 * oldatomid) // (4*G_system.GetNumVerts())
	+ if pc_d4 > oldpc_d4:
	+ sys.stderr.write(' '+str(percent_complete)+'%')
	+ else:
	+ pc_d10 = (100 * startatomid) // (10*G_system.GetNumVerts())
	+ oldpc_d10 = (100 * oldatomid) // (10*G_system.GetNumVerts())
	+ if pc_d10 > oldpc_d10:
	+ sys.stderr.write(' '+str(percent_complete)+'%')
	+
	+ if report_progress:
	+ sys.stderr.write(' 100%\n')
	+ sys.stderr.write(' Looking up atom and bond types...')
	+
	+ # Now test each match to see if the types of atoms and bonds involved match
	+ # any of the type-patterns in the "typepattern_to_coefftype" argument.
	+ # If so, store them in the out_topo list
	+
	+ #coefftype_to_atomids = defaultdict(list)
	+ #abids_to_coefftypes = defaultdict(list)
	+ coefftype_to_atomids = OrderedDict()
	+ abids_to_coefftypes = OrderedDict()
	+
	+ count = 0
	+
	+ for typepattern, coefftype in typepattern_to_coefftype:
	+ if report_progress:
	+ sys.stderr.write(' Checking (atom-types,bond-types) against \n '+str(typepattern)+'-->'+coefftype+'\n')
	+ for atombondtypes, abidslist in interactions_by_type.items():
	+ # express atom & bond types in a tuple of the original string format
	+ types_atoms = [atomtypes_int2str[Iv] for Iv in atombondtypes[0]]
	+ types_bonds = [bondtypes_int2str[Ie] for Ie in atombondtypes[1]]
	+ type_strings = types_atoms + types_bonds
	+ # use string comparisons to check for a match with typepattern
	+ if MatchesAll(type_strings, typepattern): #<-see "ttree_lex.py"
	+ for abids in abidslist:
	+
	+ # Re-order the atoms (and bonds) in a "canonical" way.
	+ # Only add new interactions to the list after re-ordering
	+ # them and checking that they have not been added earlier.
	+ # (...well not when using the same coefftype at least.
	+ # This prevents the same triplet of atoms from
	+ # being used to calculate the bond-angle twice:
	+ # once for 1-2-3 and 3-2-1, for example.)
	+ abids = canonical_order(abids)
	+ redundant = False
	+ if abids in abids_to_coefftypes:
	+ coefftypes = abids_to_coefftypes[abids]
	+ if coefftype in coefftypes:
	+ redundant = True
	+
	+ if not redundant:
	+ # (It's too bad python does not
	+ # have an Ordered defaultdict)
	+ if coefftype in coefftype_to_atomids:
	+ coefftype_to_atomids[coefftype].append(abids[0])
	+ else:
	+ coefftype_to_atomids[coefftype]=[abids[0]]
	+ if abids in abids_to_coefftypes:
	+ abids_to_coefftypes[abids].append(coefftype)
	+ else:
	+ abids_to_coefftypes[abids] = [coefftype]
	+ count += 1
	+
	+ if report_progress:
	+ sys.stderr.write(' done\n (found '+
	+ str(count)+' non-redundant matches)\n')
	+
	+ return coefftype_to_atomids
	+
	+
	+
	+
	+
	+
	+
	+
	+def GenInteractions_str(bond_pairs,
	+ g_bond_pattern,
	+ typepattern_to_coefftype,
	+ canonical_order, #function to sort atoms and bonds
	+ atomids_str,
	+ atomtypes_str,
	+ bondids_str,
	+ bondtypes_str,
	+ report_progress = False): #print messages to sys.stderr?
	+
	+
	+ assert(len(atomids_str) == len(atomtypes_str))
	+ assert(len(bondids_str) == len(bondtypes_str))
	+ # The atomids and atomtypes and bondtypes are strings.
	+ # First we assign a unique integer id to each string.
	+
	+ atomids_str2int = {}
	+ atomtypes_str2int = {}
	+ atomtypes_int2str = []
	+ atomtype_int = 0
	+ for i in range(0, len(atomids_str)):
	+ if atomids_str[i] in atomids_str2int:
	+ raise InputError('Error: multiple atoms have the same id ('+
	+ str(atomids_str[i])+')')
	+ atomids_str2int[atomids_str[i]] = i
	+ #atomtypes_int = len(atomtypes_int)+1
	+ if (not (atomtypes_str[i] in atomtypes_str2int)):
	+ atomtypes_str2int[atomtypes_str[i]] = atomtype_int
	+ atomtypes_int2str.append(atomtypes_str[i])
	+ atomtype_int += 1
	+ #atomtypes_int.append(atomtype_int)
	+
	+ bondids_str2int = {}
	+ bondtypes_str2int = {}
	+ bondtypes_int2str = []
	+ bondtype_int = 0
	+ for i in range(0, len(bondids_str)):
	+ if bondids_str[i] in bondids_str2int:
	+ raise InputError('Error: multiple bonds have the same id ('+
	+ str(bondids_str[i])+')')
	+ bondids_str2int[bondids_str[i]] = i
	+ #bondtype_int = len(bondtypes_int)+1
	+ if (not (bondtypes_str[i] in bondtypes_str2int)):
	+ bondtypes_str2int[bondtypes_str[i]] = bondtype_int
	+ bondtypes_int2str.append(bondtypes_str[i])
	+ bondtype_int += 1
	+
	+ # Now convert "bond_pairs" into the UGraph format
	+ G_system = Ugraph()
	+ for iv in range(0, len(atomtypes_str)):
	+ G_system.AddVertex(iv, atomtypes_str2int[atomtypes_str[iv]])
	+
	+ for ie in range(0, len(bond_pairs)):
	+ atomid1_str = bond_pairs[ie][0]
	+ atomid2_str = bond_pairs[ie][1]
	+ if (atomid1_str not in atomids_str2int):
	+ raise InputError('Error in Bonds Section:\n'
	+ ' '+atomid1_str+' is not defined in Atoms section\n')
	+ if (atomid2_str not in atomids_str2int):
	+ raise InputError('Error in Bonds Section:\n'
	+ ' '+atomid2_str+' is not defined in Atoms section\n')
	+ G_system.AddEdge(atomids_str2int[atomid1_str],
	+ atomids_str2int[atomid2_str],
	+ bondtypes_str2int[bondtypes_str[ie]])
	+
	+ coefftype_to_atomids_int = GenInteractions_int(G_system,
	+ g_bond_pattern,
	+ typepattern_to_coefftype,
	+ canonical_order,
	+ atomtypes_int2str,
	+ bondtypes_int2str,
	+ report_progress)
	+ coefftype_to_atomids_str = OrderedDict()
	+ for coefftype, atomidss_int in coefftype_to_atomids_int.items():
	+ sys.stderr.write(' processing coefftype='+str(coefftype)+'\n')
	+ for atomids_int in atomidss_int:
	+ if coefftype in coefftype_to_atomids_str:
	+ coefftype_to_atomids_str[coefftype].append(
	+ [atomids_str[iv] for iv in atomids_int])
	+ else:
	+ coefftype_to_atomids_str[coefftype] = \
	+ [[atomids_str[iv] for iv in atomids_int]]
	+ #gc.collect()
	+
	+ return coefftype_to_atomids_str
	+
	+
	diff --git a/tools/moltemplate/src/nbody_fix_ttree_assignments.py b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
	new file mode 100755
	index 000000000..53c8cb69c
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_fix_ttree_assignments.py
	@@ -0,0 +1,147 @@
	+#!/usr/bin/env python
	+
	+"""
	+nbody_fix_ttree_assignments.py
	+
	+This is an ugly little script which was not intended to be run by end users.
	+
	+Typical usage:
	+
	+nbody_fix_ttree_assignments.py "angles" new_Angles.template \
	+ < ttree_assignments.txt > ttree_assigmnents_new.txt
	+
	+What it does:
	+
	+In this example, this program extracts the first column from
	+"new_Angles.template", and appends to it the first column from
	+the lines in ttree_assignments.txt containing "@angle:".
	+Then it adds a second column which is just a sequence of integers
	+counting upwards.
	+Finally it inserts this 2-column text into the appropriate place in a
	+ttree_assignments.txt file, replacing the original @angle variables
	+with the new ones (followed by the renumbered original).
	+
	+
	+ AWK/GREP equivalent
	+This program is roughly equivalent to the following lines of awk/grep:
	+
	+awk 'BEGIN{i=-1} {if(substr($0,0,8)=="$/angle") i=NR; if (i==-1){print $0}}'\
	+ < ttree_assignments.txt > ttree_assignments_new.txt
	+
	+awk '{print $1}' < new_Angles.template > Angles_column1.txt
	+grep '$/angle:' ttree_assignments.txt \| awk '{print $1}' >> Angles_column1.txt
	+awk '{print $1 " " NR}' < Angles_column1.txt >> ttree_assignments_new.txt
	+
	+awk 'BEGIN{found=0;passed=0} {if(substr($0,0,8)=="$/angle") found=1;
	+ else {if (found) {passed=1}}
	+ if (passed) print $0}' \
	+ < ttree_assignments.txt >> ttree_assignments_new.txt
	+
	+I wrote this python script (instead of using awk) just to handle quoted stings
	+(and strings with other fancy characters and escape sequences).
	+
	+"""
	+
	+import sys
	+from ttree_lex import SplitQuotedString, EscCharStrToChar, SafelyEncodeString, InputError
	+
	+try:
	+ if (len(sys.argv) != 3):
	+ raise InputError('Error running \"'+__file__+'\"\n'
	+ ' Wrong number of arguments.\n'
	+ ' (This is likely a programmer error.\n'
	+ ' This script was not intended to be run by end users.)\n')
	+
	+ cat_name = sys.argv[1]
	+ f = open(sys.argv[2])
	+ lines_generated = f.readlines()
	+ f.close()
	+
	+ # Selections are simply lists of 2-tuples (pairs)
	+ #f = open('ttree_assignments.txt','r')
	+ #lines_bindings = f.readlines()
	+ #f.close()
	+ lines_bindings = sys.stdin.readlines()
	+
	+ # Figure out which lines in the 'ttree_assignments.txt' file
	+ # contain the variables of the type you are looking for.
	+ # Make note of the relevant line numbers
	+ i_preexisting_begin = -1
	+ i_preexisting_end = -1
	+ in_section = False
	+ possible_cat_names = set(['$'+cat_name, '$/'+cat_name, '${'+cat_name, '${/'+cat_name])
	+
	+ preexisting_interaction_list = []
	+ for i in range(0, len(lines_bindings)):
	+ line = lines_bindings[i].strip()
	+ tokens = SplitQuotedString(line) #strip comments, handle quotes
	+ if len(tokens) == 2:
	+ before_colon = tokens[0].split(':')[0]
	+ if before_colon in possible_cat_names:
	+ if i_preexisting_begin == -1:
	+ i_preexisting_begin = i
	+ in_section = True
	+ else:
	+ if in_section:
	+ i_preexisting_end = i
	+ in_section = False
	+
	+ if i_preexisting_end == -1:
	+ i_preexisting_end = len(lines_bindings)
	+
	+ if i_preexisting_begin == -1:
	+ for line in lines_bindings:
	+ sys.stdout.write(line)
	+ else:
	+ # write out all the lines in the original file up until the point where
	+ # the variables in the category we are looking for were encountered
	+ for i in range(0, i_preexisting_begin):
	+ sys.stdout.write(lines_bindings[i])
	+
	+ sys.stderr.write(' (adding new lines)\n')
	+
	+ # Now add some new lines (2-column format).
	+ # As with any ttree_assignment.txt file:
	+ # The first column has our generated variable names
	+ # The second column has the counter assigned to that variable
	+ new_counter = 1
	+ for line_orig in lines_generated:
	+ line = line_orig.strip()
	+ if len(line) > 0:
	+ tokens = SplitQuotedString(line) #strip comments, handle quotes
	+ sys.stdout.write(tokens[0]+' '+str(new_counter)+'\n')
	+ new_counter += 1
	+
	+ sys.stderr.write(' (adding pre-exisiting lines)\n')
	+ if i_preexisting_begin != -1:
	+ # Append the original pre-existing interactions of that type, but assign
	+ # them to higher numbers. (Hopefully this helps to make sure that these
	+ # assignments will override any of the automatic/generated assignments.)
	+ # As with any ttree_assignment.txt file:
	+ # The first column has our generated variable names
	+ # The second column has the counter assigned to that variable
	+
	+ #sys.stderr.write(' i_preexisting_begin='+
	+ # str(i_preexisting_begin)+
	+ # ' i_preexisting_end='+str(i_preexisting_end)+'\n')
	+
	+ for i in range(i_preexisting_begin, i_preexisting_end):
	+ line = lines_bindings[i].strip()
	+ tokens = SplitQuotedString(line) #strip comments, handle quotes
	+ if len(tokens) == 2:
	+ sys.stdout.write(tokens[0]+' '+str(new_counter)+'\n')
	+ new_counter += 1
	+
	+ #sys.stderr.write(' (writing pre-exisiting lines)\n')
	+
	+ # write out all the lines in the original file after this point.
	+ for i in range(i_preexisting_end, len(lines_bindings)):
	+ sys.stdout.write(lines_bindings[i])
	+
	+ sys.exit(0)
	+
	+
	+except (ValueError, InputError) as err:
	+ sys.stderr.write('\n'+str(err)+'\n')
	+ sys.exit(-1)
	+
	diff --git a/tools/moltemplate/src/nbody_graph_search.py b/tools/moltemplate/src/nbody_graph_search.py
	new file mode 100644
	index 000000000..f12bf1b08
	--- /dev/null
	+++ b/tools/moltemplate/src/nbody_graph_search.py
	@@ -0,0 +1,974 @@
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+
	+#__all__ = ['Ugraph', 'GraphMatcher', 'DFS', 'GenError', 'GraphError', 'Disconnected', 'NotUndirected']
	+
	+
	+import sys
	+import copy
	+from operator import itemgetter
	+
	+
	+class GenError(Exception):
	+ """
	+ An exception class containing string for error reporting.
	+
	+ """
	+ def __init__(self, err_msg):
	+ self.err_msg = err_msg
	+ def __str__(self):
	+ return self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+class GraphError(GenError):
	+ """
	+ An exception class containing a graph and a string for error reporting.
	+
	+ """
	+ def __init__(self, g, err_msg):
	+ GenError.__init__(self, err_msg)
	+ self.g = g
	+ def __str__(self):
	+ g_str = str(g)
	+ # If the string representation of the graph is too
	+ # large to fit in one screen, truncate it
	+ g_str_lines = split(g_str, '\n')
	+ if (len(g_str_lines) > 12):
	+ g_str_lines = g_str_lines[0:12] + [' ...(additional lines not shown)]']
	+ g_str = '\n'.join(g_str_lines)
	+ return 'Problem with graph:\n'+g_str+'\n'+self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+class Disconnected(GraphError):
	+ def __init__(self, g, err_msg):
	+ GraphError.__init__(self, g, err_msg)
	+
	+class NotUndirected(GraphError):
	+ def __init__(self, g, err_msg):
	+ GraphError.__init__(self, g, err_msg)
	+
	+
	+
	+class Edge(object):
	+ def __init__(self,
	+ iv_start, # edge starts here (index into vertex list)
	+ iv_stop, # edge ends here (index into vertex list)
	+ attr=None): # edges have an optional type attribute
	+ self.start = iv_start
	+ self.stop = iv_stop
	+ self.attr = attr
	+ def __str__(self):
	+ return '('+str(self.start)+','+str(self.stop)+')'
	+ def __repr__(self):
	+ return str(self)
	+
	+
	+class Vertex(object):
	+ def __init__(self, attr=None):
	+ self.attr = attr
	+
	+
	+
	+
	+class Dgraph(object):
	+ """
	+ This class is a minimal implementation of a directed graph.
	+ Vertices and edges are accessed by integer index only (beginning at 0).
	+ Multiple edges connecting the same pair of vertices are allowed.
	+ (One would use the AddEdge() member function to accomplish this.)
	+ Both vertices and edges have an optional "attr" attribute.
	+
	+ """
	+
	+ NULL = -1 # forbidden vertex id number (used several places)
	+
	+ def __init__(self, edgelist=None):
	+ """
	+ The constructor accepts an optional neighborlist argument.
	+ This is a simple list of neighbors for every vertex in the graph
	+ and it completely defines the topology of the graph.
	+ (Vertex and edge attributes can be specified later.)
	+
	+ Alternatley, you can leave the neighborlist argument blank,
	+ and build the graph one vertex at a time later
	+ using the "AddVertex()" and "AddEdge()" commands.
	+ (AddEdge() commands must be issued strictly after
	+ all vertices have been defined.)
	+
	+ """
	+
	+ if edgelist == None:
	+ self.verts = []
	+ self.edges = []
	+ self.nv = 0 #integer keeps track of # of vertices = len(self.verts)
	+ self.ne = 0 #integer keeps track of # of edges = len(self.edges)
	+ self.neighbors = [] # The adjacency list.
	+
	+ else:
	+ # Parse the edge-list format:
	+ iv_max = 0 # <-- what's the vertex with the maximum id number?
	+ for i in range(0, len(edgelist)):
	+ iv = edgelist[i][0]
	+ jv = edgelist[i][1]
	+ if ((iv < 0) or (jv < 0)):
	+ raise(GenError('Error in Dgraph.__init__: Negative vertex number pair encountered: ('+str(iv)+','+str(jv)+')'))
	+ if iv > iv_max:
	+ iv_max = iv
	+ if jv > iv_max:
	+ iv_max = jv
	+
	+ self.nv = iv_max+1
	+ self.verts = [Vertex() for iv in range(0, self.nv)]
	+ self.edges = []
	+ self.ne = 0
	+ self.neighbors = [[] for iv in range(0, self.nv)]
	+
	+ for i in range(0, len(edgelist)):
	+ iv = edgelist[i][0]
	+ jv = edgelist[i][1]
	+ self.neighbors[iv].append(self.ne)
	+ self.edges.append(Edge(iv, jv))
	+ self.ne += 1
	+ assert(self.ne == len(self.edges))
	+
	+ self.SortNeighborLists()
	+
	+
	+ def AddVertex(self, iv=-1, attr=None):
	+ """
	+ Add a vertex to the graph.
	+ (Edges connected to this vertex must be added later using "AddEdge()"
	+ All vertices should be added before "AddEdge()" is ever invoked.)
	+
	+ Optional "attr" argument allows you to set the attribute of this vertex.
	+ (for example, in a molecule this might correspond to the type of atom
	+ in the molecule).
	+
	+ Optional "iv" argument allows you to specify the index of that vertex.
	+ Vertices can be added in any order, but thei vertex id numbers
	+ should eventually fill the range from 0 to self.nv-1.
	+
	+ """
	+ if iv == -1: # if iv unspecified, put the vertex at the end of the list
	+ iv = self.nv
	+
	+ if iv < self.nv:
	+ self.verts[iv].attr = attr
	+ else:
	+ # In case there is a gap between iv and nv, fill it with blanks
	+ self.verts += ([Vertex()] * ((1 + iv) - self.nv))
	+ self.neighbors += ([[]] * ((1 + iv) - self.nv))
	+ self.verts[iv].attr = attr
	+ self.nv = iv+1
	+ assert(self.nv == len(self.verts))
	+ assert(self.nv == len(self.neighbors))
	+
	+
	+ def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
	+ """
	+ Add an edge to graph connecting vertex iv to jv.
	+ (both are integers from 0 to self.nv-1)
	+ This function must not be called until all vertices have been added.
	+ If the edge is already present (and remove_duplicates==True),
	+ no new edge will be added.
	+
	+ """
	+ if remove_duplicates:
	+ for je in self.neighbors[iv]:
	+ if jv == self.edges[je].stop:
	+ return # In that case, do nothing, the edge is already present
	+ self.edges.append(Edge(iv, jv, attr))
	+ self.neighbors[iv].append(self.ne)
	+ self.ne += 1
	+ assert(self.ne == len(self.edges))
	+
	+
	+ def ReorderVerts(self, vpermutation, invert=False):
	+ """
	+ This function allows the user to re-order (relabel) the vertices
	+ in a graph, making the necessary changes to the
	+ self.verts, self.edges, and self.neighbors lists.
	+ By default (invert=False). The vpermutation is a list
	+ from 1 to self.nv which is interpreted this way:
	+ iv = vpermutation[iv_orig]
	+ where "iv" and "iv_orig" are the vertex id numbers before
	+ and after the mapping (which also corresponds to its
	+ position in the self.verts and self.neighbors arrays).
	+
	+ """
	+ assert(len(self.verts) == self.nv)
	+ assert(len(self.edges) == self.ne)
	+ assert(len(vpermutation) == self.nv)
	+
	+ if (invert):
	+ vperm = [-1 for iv in vpermutation]
	+ for iv in range(0, self.nv):
	+ vperm[ vpermutation[iv] ] = iv
	+ else:
	+ vperm = vpermutation
	+
	+ orig_verts = [vert for vert in self.verts]
	+ for iv_old in range(0, self.nv):
	+ iv = vperm[iv_old]
	+ self.verts[iv] = orig_verts[iv_old]
	+
	+ for ie in range(0, self.ne):
	+ self.edges[ie].start = vperm[self.edges[ie].start]
	+ self.edges[ie].stop = vperm[self.edges[ie].stop]
	+
	+ orig_neighbors = [nlist for nlist in self.neighbors]
	+ # self.neighbors is a 2-d array.
	+ # We need to re-sort "self.neighbors" because the first index is
	+ # a vertex id number, and these id numbers have been permuted.
	+ # However, there's no need to sort the contents of each sub-array
	+ # (self.neighbors[iv]), because these are edge id numbers (indices into
	+ # the self.edges[] array). These edge index numbers are never altered.
	+ # (However the entries stored in self.edges were modified earlier.)
	+ for iv_old in range(0, self.nv):
	+ iv = vperm[iv_old]
	+ self.neighbors[iv] = orig_neighbors[iv_old]
	+
	+ # Optional:
	+ self.SortNeighborLists()
	+
	+
	+ def ReorderEdges(self, epermutation, invert=False):
	+ """
	+ This function allows the user to re-order (relabel) the
	+ edges in a graph, making the necessary changes to the
	+ self.edges and self.neighbors lists.
	+ By default (invert=False). The epermutation is a list
	+ from 1 to self.ne which is interpreted this way:
	+ ie = epermutation[ie_orig]
	+ where "ie" and "ie_orig" are the edge id numbers before
	+ and after the mapping (which also corresponds to that edge's
	+ position in the self.edges array).
	+ (Minor detail: Recall that in this code, Ugraphs
	+ are implemented by placing two (directed) edges between each pair of
	+ connected, adjacent vertices, which point back-and-forth between them.
	+ Consequently the list of edges in self.edges is often typically
	+ twice as large you might expect.)
	+
	+ """
	+ assert(len(self.verts) == self.nv)
	+ assert(len(self.edges) == self.ne)
	+ assert(len(epermutation) == self.ne)
	+
	+ if (invert):
	+ eperm = [-1 for ie in epermutation]
	+ for ie in range(0, self.ne):
	+ eperm[ epermutation[ie] ] = ie
	+ else:
	+ eperm = epermutation
	+
	+ orig_edges = [edge for edge in self.edges]
	+ for ie_old in range(0, self.ne):
	+ ie = eperm[ie_old]
	+ self.edges[ie] = orig_edges[ie_old]
	+
	+ for iv in range(0, self.nv):
	+ for j in range(0, len(self.neighbors[iv])):
	+ je_old = self.neighbors[iv][j]
	+ self.neighbors[iv][j] = eperm[je_old]
	+
	+ def SortNeighborLists(self):
	+ assert(self.nv == len(self.neighbors))
	+ for iv in range(0, self.nv):
	+ #Back when self.neighbors was just a 2-dimensional list of
	+ #vertex id numbers, then the following line would have worked:
	+ # self.neighbors[iv].sort()
	+
	+ # ugly python code alert:
	+ #Unfortunately, we had to change the format of self.neighbors. Now
	+ #it is a list of indices into the self.edges array ("ie" numbers).
	+ #We want to sort the "ie" numbers by the vertices they point to.
	+ #self.edge[ie].start should point to the current vertex (hopefully).
	+ #self.edge[ie].stop should point to the vertex it's attached to.
	+ #So we want to sort the ie's in self.neighbors by self.edge[ie].stop
	+ #Create a temporary array of 2-tuples (ie, jv)
	+ nlist = [(ie, self.edges[ie].stop)
	+ for ie in self.neighbors[iv]]
	+ self.neighbors[iv] = [ie for ie,jv in sorted(nlist,
	+ key=itemgetter(1))]
	+
	+ def FindEdge(self, istart, istop):
	+ """
	+ A simple function looks up the edge id number
	+ corresponding to an edge connecting vertex istart to istop.
	+ If not present returns Dgraph.NULL.
	+
	+ """
	+ iv = istart
	+ for je in self.neighbors[iv]:
	+ jv = self.edges[je].stop
	+ if jv == istop:
	+ return je
	+ return Dgraph.NULL
	+
	+ def GetVert(self, iv):
	+ return self.verts[iv]
	+
	+ def GetEdge(self, ie):
	+ return self.edges[ie]
	+
	+ def GetNumVerts(self):
	+ return self.nv
	+
	+ def GetNumEdges(self):
	+ return self.ne
	+
	+ # Commenting out. I think it's clearer to use python's deepcopy instead
	+ #def makecopy(self):
	+ # new_copy = Ugraph()
	+ # new_copy.verts = [vertex for vertex in self.verts]
	+ # new_copy.edges = [ edge for edge in self.edges]
	+ # new_copy.neighbors = [nlist for nlist in self.neighbors]
	+ # new_copy.nv = self.nv
	+ # new_copy.ne = self.ne
	+ # return new_copy
	+
	+
	+ def __str__(self):
	+ # Print the graph as a list of neighbor-lists.
	+ # (Note: This is the same format as the first argument to __init__().
	+ # The Vertex.attr and Edge.attr attributes are not printed.)
	+ l = ['([']
	+ for iv in range(0, self.nv):
	+ l.append('[')
	+ for j in range(0, len(self.neighbors[iv])):
	+ je = self.neighbors[iv][j]
	+ jv = self.edges[je].stop
	+ l.append(str(jv))
	+ if j < len(self.neighbors[iv])-1:
	+ l.append(', ')
	+ else:
	+ l.append(']')
	+ if iv < self.nv-1:
	+ l.append(',\n ')
	+ else:
	+ l.append(']')
	+ l.append(',\n [')
	+ for ie in range(0, self.ne):
	+ l.append(str(self.edges[ie]))
	+ if ie < self.ne-1:
	+ l.append(', ')
	+ else:
	+ l.append('])\n')
	+ return ''.join(l)
	+
	+ def __repr__(self):
	+ return str(self)
	+
	+
	+
	+
	+
	+
	+class Ugraph(Dgraph):
	+ """
	+ This class is a minimal implementation of an undirected graph.
	+ Vertices and edges are accessed by integer index only (beginning at 0).
	+ Multiple edges connecting the same pair of vertices are allowed.
	+ (One would use the AddEdge() member function to accomplish this.)
	+ Both vertices and edges have an optional "attr" attribute.
	+
	+ Undirected graphs (Ugraphs) are represented internally as
	+ directed graphs. This means that for every edge in the Ugraph,
	+ connecting vertex 2 to 3, for example, two edges are stored
	+ internally, (2 -> 3, and 3 -> 2),
	+ Edges which begin and end at the same vertex are stored only once.)
	+
	+ """
	+
	+ def __init__(self, edgelist=None):
	+ Dgraph.__init__(self, edgelist)
	+
	+ # Now add the extra edges which point in the reverse direction.
	+ neu = self.ne
	+ ned = self.ne
	+ for ieu in range(0, self.ne):
	+ iv = self.edges[ieu].start
	+ jv = self.edges[ieu].stop
	+ if iv != jv:
	+ ned += 1
	+
	+ self.ieu_to_ied = [Dgraph.NULL for ieu in range(0, neu)]
	+ self.ied_to_ieu = [Dgraph.NULL for ied in range(0, ned)]
	+
	+ ied_redundant = neu
	+ for ie in range(0, neu):
	+ iv = self.edges[ie].start
	+ jv = self.edges[ie].stop
	+ attr = self.edges[ie].attr
	+ self.ieu_to_ied[ie] = ie
	+ self.ied_to_ieu[ie] = ie
	+
	+ if iv != jv:
	+ # Then create another edge which points in the reverse direction
	+ Dgraph.AddEdge(self, jv, iv, attr) # <--this increments self.ne
	+ self.ied_to_ieu[ied_redundant] = ie
	+ ied_redundant += 1
	+
	+ self.neu = neu
	+ assert(self.ne == ned)
	+
	+
	+ def AddEdge(self, iv, jv, attr=None, remove_duplicates=False):
	+ """
	+ Add an edge to an undirected graph connecting vertices iv and jv.
	+ If the edge is already present (and remove_duplicates==True),
	+ no new edge will be added.
	+
	+ Note: Undirected Ugraphs are implemented by creating two separate
	+ digraph edges that conect iv->jv and jv->iv.
	+
	+ """
	+
	+ self.ieu_to_ied.append( len(self.edges) )
	+ Dgraph.AddEdge(self, iv, jv, attr, remove_duplicates)
	+ self.ied_to_ieu.append( self.neu )
	+ if jv != iv:
	+ Dgraph.AddEdge(self, jv, iv, attr, remove_duplicates)
	+ self.ied_to_ieu.append( self.neu )
	+ self.neu += 1
	+
	+ assert(len(self.ieu_to_ied) == self.neu)
	+ assert(len(self.ied_to_ieu) == len(self.edges))
	+
	+
	+
	+ def ReorderEdges(self, epermutation, invert=False):
	+ Dgraph.ReorderEdges(self, epermutation, invert)
	+
	+ # Now update the
	+ # self.ieu_to_ied and
	+ # self.ied_to_ieu lookup tables:
	+
	+ if (invert): # (first invert the permutation if necessary)
	+ eperm = [-1 for ie in epermutation]
	+ for ie in range(0, self.ne):
	+ eperm[ epermutation[ie] ] = ie
	+ else:
	+ eperm = epermutation
	+ #epermutation.reverse()
	+
	+ ieu_to_ied_orig = [ied for ied in self.ieu_to_ied]
	+ ied_to_ieu_orig = [ieu for ieu in self.ied_to_ieu]
	+
	+ for ieu in range(0, self.neu):
	+ ied_old = ieu_to_ied_orig[ieu]
	+ ied = eperm[ied_old]
	+ self.ieu_to_ied[ieu] = ied
	+ for ied_old in range(0, self.ne):
	+ ieu = ied_to_ieu_orig[ied_old]
	+ ied = eperm[ied_old]
	+ self.ied_to_ieu[ied] = ieu
	+
	+ eperm = epermutation
	+
	+
	+ def LookupDirectedEdgeIdx(self, ieu):
	+ return self.ieu_to_ied[ieu]
	+
	+
	+ def LookupUndirectedEdgeIdx(self, ied):
	+ return self.ied_to_ieu[ied]
	+
	+ #def GetVert(self, iv): <-- (inherited from parent)
	+ # return self.verts[iv]
	+
	+ def GetEdge(self, ieu):
	+ ied = self.ieu_to_ied[ieu]
	+ return self.edges[ied]
	+
	+ #def GetNumVerts(self): <-- (inherited from parent)
	+ # return self.nv
	+
	+ def GetNumEdges(self):
	+ return self.neu
	+
	+ def FindEdge(self, istart, istop):
	+ """
	+ A simple function looks up the (undirected) edge id number
	+ corresponding to an edge connecting vertices istart and istop.
	+ If not present returns Dgraph.NULL.
	+
	+ To find the corresponding entry in the self.edges[] list,
	+ you can either:
	+ use the LookupDirectedEdge() lookup function
	+ or
	+ you can use the parent-class' version of this function
	+ Dgraph.FindEdge(self, istart, istop) which returns
	+ this number by default.
	+
	+ """
	+ ied = Dgraph.FindEdge(self, istart, istop)
	+ ieu = self.LookupUndirectedEdgeIdx(ied)
	+ return ieu
	+
	+
	+ def CalcEdgeLookupTable(self):
	+ """
	+ COMMENT: THIS NEXT FUNCTION IS PROBABLY NOT NECESSARY AND MIGHT BE
	+ REMOVED AT A LATER TIME WHEN I FIGURE OUT A BETTER WAY.
	+
	+ Because undirected graphs (Ugraphs) are implemented as directed graphs
	+ (Dgraphs) with redundant edges, they may have some extra edges which
	+ the user never explicitly asked for.
	+ There is some confusion about whether the i'th edge refers to
	+ the i'th undirected edge that the user explicitly added, or
	+ the i'th directed edge which is stored internally.
	+
	+ (The number of directed edges is usually twice the number of
	+ edges that the user asked for. But not always, because edges
	+ wich start and end at the same vertex are only represented once.)
	+
	+ This function calculates lookup tables to translate between
	+ the two edge numbering systems:
	+
	+ self.ieu_to_ied[ieu] returns a directed edge id number,
	+ (which is an index into the self.edges list)
	+ corresponding to the ieu'th undirected edge
	+ which was explicitly added by the caller.
	+
	+ self.ied_to_ieu[ied] takes a directed edge id number (ied,
	+ an index into the self.edges list)
	+ and returns the undirected edge number,
	+ which is allways <= ied
	+
	+ """
	+
	+ self.ieu_to_ied = []
	+ self.ied_to_ieu = [Ugraph.NULL for ied in range(0, self.ne)]
	+ for ied in range(0, self.ne):
	+ iv = self.edges[ied].start
	+ jv = self.edges[ied].stop
	+ ieu = len(self.ieu_to_ied)
	+ self.ied_to_ieu[ied] = ieu
	+ if iv <= jv:
	+ self.ieu_to_ied.append(ied)
	+
	+
	+
	+
	+def SortVertsByDegree(g):
	+ vert_numneighbors = [(iv, len(g.neighbors[iv])) for iv in range(0, g.nv)]
	+ vert_numneighbors.sort(key=itemgetter(1))
	+ order = [vert_numneighbors[iv][0] for iv in range(0, g.nv)]
	+ g.ReorderVerts(order, invert=True)
	+
	+
	+
	+class DFS(object):
	+ """
	+ This class contains a member function (Order()) calculates the order
	+ of vertices visited in a depth-first-search over a connected graph.
	+
	+ """
	+
	+ def __init__(self, g):
	+ self.g = g
	+ self.sv = 0 #integer sv keeps track of how many vertices visited so far
	+ self.se = 0 #integer se keeps track of how many edges visited so far
	+ self.vvisited=[False for iv in range(0, self.g.nv)] # verts visited
	+ self.vorder =[Dgraph.NULL for iv in range(0, self.g.nv)] #search order
	+ self.evisited=[False for ie in range(0, self.g.ne)] # edges visited
	+ self.eorder =[Dgraph.NULL for ie in range(0, self.g.ne)] #search order
	+
	+ def Reset(self):
	+ self.sv = 0
	+ self.se = 0
	+ for iv in range(0, self.g.nv):
	+ self.vvisited[iv] = False
	+ self.vorder[iv] = Dgraph.NULL
	+ for ie in range(0, self.g.ne):
	+ self.evisited[ie] = False
	+ self.eorder[ie] = Dgraph.NULL
	+
	+ def Order(self, starting_node=0):
	+ """
	+ VisitOrder(starting_node)
	+ generates a list of integers from 0 to self.g.nv-1 (=#vertices minus 1)
	+ which represents the order in which the vertices would be visited
	+ during a Depth-First-Search.
	+
	+ The first vertex visited is specified by the "starting_node" argument
	+ (an integer (from 0 to g.nv-1)).
	+
	+ """
	+ self.Reset()
	+ # The first vertex to be visited should be the starting_node
	+ self.vorder[0] = starting_node
	+ self.vvisited[starting_node] = True
	+ self.sv = 1
	+ self._Order(starting_node)
	+ if self.sv != self.g.nv:
	+ raise(Disconnected(self.g, "Error(Order): "+
	+ "The input graph is not connected."))
	+ assert(self.se == self.g.ne)
	+ return ([iv for iv in self.vorder], [ie for ie in self.eorder])
	+ #return self.order
	+
	+ def _Order(self, iv):
	+ """
	+ _Order() is a recursive function which carries out a
	+ Depth-First-Search over the graph "self.g", starting with vertex iv.
	+
	+ """
	+ for je in self.g.neighbors[iv]:
	+ jv = self.g.edges[je].stop
	+ if not self.evisited[je]:
	+ self.eorder[self.se] = je
	+ self.se += 1
	+ self.evisited[je] = True
	+ if not self.vvisited[jv]:
	+ self.vorder[self.sv] = jv
	+ self.sv += 1
	+ self.vvisited[jv] = True
	+ self._Order(jv)
	+
	+ def IsConnected(self):
	+ self.Reset()
	+ self._Order(0)
	+ return (self.sv == self.g.nv)
	+
	+ def IsCyclic(self):
	+ """
	+ IsCyclic() returns True if the graph is cyclic (and connected).
	+ (An exception is raised on disconnected graphs.)
	+ This function quits early as soon as a cycle is found.
	+
	+ """
	+ self.Reset()
	+ if (type(self.g) is Ugraph):
	+ is_cyclic = self._IsCyclicUgraph(0, Dgraph.NULL)
	+ else:
	+ is_cyclic = self._IsCyclic(0)
	+ if ((self.sv != self.g.nv) and (not is_cyclic)):
	+ raise(Disconnected(self.g, "Error(IsCyclic): "+
	+ "The input graph is not connected."))
	+ return is_cyclic
	+
	+ def _IsCyclicUgraph(self, iv, ivprev):
	+ """
	+ _IsCyclicUgraph() is a recursive function which carries out a
	+ Depth-First-Search over the graph "self.g" to determine whether the
	+ graph is cyclic. This function works on undirected graphs (Ugraphs).
	+
	+ Indirected graphs (Ugraphs) are a special case.
	+ Ugraphs are implemented by using two (redundant) forward/backward edges
	+ connecting each pair of adjacent vertices. This creates trivial loops.
	+ This version of _IsCyclicUgraph() only counts loops between more
	+ distantly connected vertices.
	+
	+ """
	+ self.sv += 1
	+ self.vvisited[iv] = True
	+ for je in self.g.neighbors[iv]:
	+ jv = self.g.edges[je].stop
	+ if self.vvisited[jv]:
	+ if jv != ivprev:
	+ return True
	+ elif self._IsCyclicUgraph(jv, iv):
	+ return True
	+
	+ return False
	+
	+
	+ def _IsCyclic(self, iv):
	+ """
	+ _IsCyclic() is a recursive function which carries out a
	+ Depth-First-Search over the graph "self.g" to determine whether
	+ the graph is cyclic.
	+ This function works on directed graphs.
	+
	+ """
	+ self.sv += 1
	+ self.vvisited[iv] = True
	+ for je in self.g.neighbors[iv]:
	+ jv = self.g.edges[je].stop
	+ if self.vvisited[jv]:
	+ return True
	+ elif self._IsCyclic(jv):
	+ return True
	+
	+ return False
	+
	+
	+
	+class GraphMatcher(object):
	+ """
	+ This class is a variant of the VF2 algorithm for searching
	+ for small connected subgraphs (g) within a larger graph (G).
	+ GraphMatcher works on directed or underected graphs (Dgraph or Ugraph).
	+ This particular version is better optimized for detecting subgraph
	+ isomorphisms between two graphs of highly unequal size. It should be
	+ faster in these situations because, the computation required for
	+ each step is independent of the number of vertices in the larger graph
	+ In the original VF2 algorithm, the computation time for each step
	+ is proportional to the number of vertices in the larger graph.
	+ (The distinction matters when one graph is much smaller than the other.)
	+
	+ Limitations: At the moment, the matching process uses a simple
	+ depth-first-search to search the vertices of the small graph "g".
	+ Hence this approach fails when the smaller graph g is disconnected.
	+ (but it can probably be fixed by picking a different algorithm to search
	+ the small graph).
	+
	+ """
	+
	+ def __init__(self,
	+ G, # The "big" graph
	+ g): # The little graph (number of vertices in g must be <= G)
	+
	+ self.G = G
	+ self.g = copy.deepcopy(g)
	+
	+ if (type(self.G) is Ugraph):
	+ assert(type(self.g) is Ugraph)
	+ # self.G.CalcEdgeLookupTable() <-- not needed anymore
	+
	+ self.sv = 0
	+ self.se = 0
	+ self.voccupiedG = [False for iv in range(0, G.nv)]
	+ self.eoccupiedG = [False for ie in range(0, G.ne)]
	+ self.G_is_too_small = False
	+ if ((g.nv > G.nv) or
	+ (g.ne > G.ne)):
	+ self.G_is_too_small = True
	+ #raise GenErr('Error: The first argument of GraphMatcher(G,g),\n'+
	+ # ' must be at least as large as the second.')
	+
	+
	+ # The list self.iv_to_Iv is the mapping between the graph vertices.
	+ # Iv is an index into the large graph's list of vertices.
	+ # iv is an index into the small graph's list of vertices.
	+ # The mapping is stored in the iv_to_Iv list.
	+ self.iv_to_Iv = [Dgraph.NULL for Iv in range(0, self.g.nv)]
	+ self.ie_to_Ie = [Dgraph.NULL for Ie in range(0, self.g.ne)]
	+ # (This used to be called "core_2" in the VF2 algorithm)
	+
	+ # Due to the large number of recursion limit
	+ self.old_recursion_limit = sys.getrecursionlimit()
	+ expected_max_recursion = self.g.nv
	+
	+ if self.old_recursion_limit < 1.5 * expected_max_recursion:
	+ # Give some breathing room.
	+ sys.setrecursionlimit(int(1.5 * expected_max_recursion))
	+
	+ subgraph_searcher = DFS(self.g)
	+ # Perform a Depth-First-Search on the small graph.
	+ self.vorder_g, self.eorder_g = subgraph_searcher.Order()
	+ # Then re-order the vertices and edgers to
	+ # match the order they were visited.
	+
	+ # Note on permutation order:
	+ # (The DFS.Order() function returns the permutation in this format
	+ # old_index[ new_index ]
	+ # where new_index is the DFS iteration when the vertex/edge was visited
	+ # and old_index is the original vertex/edge order.
	+ # However the ReorderVerts() and ReorderEdges() functions expect
	+ # the permutation to have the opposite order: new_index[ old_index ]
	+ # Hence we set "invert=True", when we invoke these functions.)
	+ self.g.ReorderVerts(self.vorder_g, invert=True)
	+ self.g.ReorderEdges(self.eorder_g, invert=True)
	+
	+ # Initialize state
	+ self.Reset()
	+
	+
	+ def Reset(self):
	+ """Reinitializes the state of the match-search algorithm.
	+
	+ """
	+ for iv in range(0, self.g.nv):
	+ self.iv_to_Iv[iv] = Dgraph.NULL
	+ for ie in range(0, self.g.ne):
	+ self.ie_to_Ie[ie] = Dgraph.NULL
	+ for Iv in range(0, self.G.nv):
	+ self.voccupiedG[Iv] = False
	+ for Ie in range(0, self.G.ne):
	+ self.eoccupiedG[Ie] = False
	+
	+ self.se = 0
	+ self.sv = 0
	+
	+ # OPTIONAL: First, do a partial sort for the vertices in the graphs
	+ # based on number of edges emanating from each vertex.
	+ # (This is probably unnecessary for small subgraphs.)
	+ #SortVertsByDegree(self.g)
	+
	+
	+
	+ def Matches(self):
	+ """
	+ Iterator over all matches between G and g.
	+ Each "match" corresponds to a subgraph of G which is isomorphic to g.
	+ Matches is formatted as a 2-tuple of lists:
	+ (list of vertex ids from G, list of edge ids from G)
	+ The vertex ids in the list are a subset of the integers from 0 to G.nv.
	+ The edge ids in the list are a subset of the integers from 0 to G.ne.
	+
	+ (The corresponding vertices and edges from g are indicated by the order)
	+
	+ """
	+
	+ self.Reset()
	+ if self.G_is_too_small:
	+ # Then there are fewer verts and edges in G than in g.
	+ # Thus it is impossible for a subgraph of G to be isomorphic to g.
	+ return # return no matches
	+
	+ for Iv in range(0, self.G.nv):
	+
	+ # match vertex Iv from G with vertex 0 from graph g
	+ self.iv_to_Iv[0] = Iv
	+ self.voccupiedG[Iv] = True
	+
	+ # Implementation:
	+ # In this loop we begin the search process
	+ # starting with a different vertex (Iv) from big graph G,
	+ # and matching it with the first vertex (iv=0) from small graph g.
	+ # In this way the match "begins" from vertex Iv in G.
	+ #
	+ # Any matches found which begin from vertex Iv are distinct
	+ # from matches beginning from any other vertex in G.
	+ # Looping over all Iv in G is necessary and sufficient
	+ # to insure that all possible subgraphs of G
	+ # (which are isomorphic to g) are considered.
	+
	+ self.sv = 1 # we have matched one vertex already
	+ self.se = 0 # we haven't matched any edges yet
	+ for match in self.Match():
	+ yield match
	+ self.voccupiedG[Iv] = False
	+
	+ def Match(self):
	+
	+ # self.se represents how many vertices have been matched so far.
	+ # We are done searching if all of the edges from 0 to self.se-1
	+ # from graph g have been selected (matched with edges from graph G).
	+ if self.se == self.g.ne:
	+ # Note: This also gaurantees that all vertices have been visited.
	+ assert(self.sv == self.g.nv)
	+ yield self.ReformatMatch()
	+
	+ else:
	+ # VF2-style recursive loop:
	+
	+ # We know the next edge to be matched is connected to at least
	+ # one previously visited vertex from g which has already been
	+ # been added to the the current match-in-progress.
	+ iv = self.g.edges[self.se].start
	+ Iv = self.iv_to_Iv[iv]
	+ assert(iv < self.sv) # <-- check to verify this is so
	+
	+ # The other vertex may or may not have been visited (matched) yet.
	+ iv_neighbor = self.g.edges[self.se].stop
	+
	+ # Two cases:
	+ # Case 1: edge self.se points to a previously visited vertex from g
	+ # This means we have a loop.
	+ if iv_neighbor < self.sv:
	+ # In that case, then the corresponding edge in G must
	+ # connect the corresponding pair of vertices from G.
	+ # (Which we know have already been assigned to vertices in g
	+ # because both iv and iv_neighbor are < self.sv)
	+ Iv_neighbor = self.iv_to_Iv[iv_neighbor]
	+ # Loop over all of the edges in G which connect this pair
	+ # of vertices (Iv --> Iv_neighbor)
	+ for Je in self.G.neighbors[Iv]:
	+ Jv = self.G.edges[Je].stop
	+ if ((Jv == Iv_neighbor) and
	+ (not self.eoccupiedG[Je])):
	+
	+ # Match edge Je from big graph G with
	+ # edge self.se from small graph g
	+ self.ie_to_Ie[self.se] = Je
	+ self.se += 1
	+ self.eoccupiedG[Je] = True
	+ for match in self.Match():
	+ yield match
	+ self.eoccupiedG[Je] = False
	+ self.se -= 1
	+ self.ie_to_Ie[self.se] = Dgraph.NULL
	+
	+ # Case 2:
	+ else: # this would mean that iv_neighbor >= self.sv
	+
	+ # If iv_neighbor>=self.sv, then this edge points to to a vertex
	+ # in g which has not yet been paired with a vertex from G.
	+
	+ # Loop over all of the edges in G which connect vertex
	+ # Iv from G to new (unvisited) vertices in G
	+ for Je in self.G.neighbors[Iv]:
	+ Jv = self.G.edges[Je].stop
	+ if (not self.voccupiedG[Jv]):
	+
	+ assert(not self.eoccupiedG[Je])
	+ # Match both edge Je with je
	+ # AND vertex Jv with jv
	+ self.ie_to_Ie[self.se] = Je
	+ self.se += 1
	+ self.eoccupiedG[Je] = True
	+ self.iv_to_Iv[self.sv] = Jv
	+ self.sv += 1
	+ self.voccupiedG[Jv] = True
	+ # Then continue the recursion
	+ for match in self.Match():
	+ yield match
	+ self.voccupiedG[Jv] = False
	+ self.sv -= 1
	+ self.iv_to_Iv[self.sv] = Dgraph.NULL
	+ self.eoccupiedG[Je] = False
	+ self.se -= 1
	+ self.ie_to_Ie[self.se] = Dgraph.NULL
	+
	+ def ReformatMatch(self):
	+ # (This is because we are assuming g is connected.
	+ # IT should not have any orphanned vertices.)
	+ # Now return the match:
	+ #
	+ # There are different ways of doing this
	+ # version 1:
	+ #match = (self.iv_to_Iv, self.ie_to_Ie) <-return a pointer to array
	+ # version 2:
	+ #match = ([Iv for Iv in self.iv_to_Iv], <-return a copy of the array
	+ # [Ie for Ie in self.ie_to_Ie])
	+ # version 3:
	+ # Recall that the vertices and edges and g have been re-ordered,
	+ # so sort the list of Iv indices in the order they would be
	+ # matched with the original vertices from the original graph g:
	+ #match = ([self.iv_to_Iv[self.vorder_g[iv]]
	+ # for iv in range(0,self.g.nv)],
	+ # [self.ie_to_Ie[self.eorder_g[ie]]
	+ # for ie in range(0,self.g.ne)])
	+ # version 4: Similar to version 3 above, but we also translate
	+ # the directed edge id list into a shorter undirected
	+ # edge id list.
	+ match_verts = [self.iv_to_Iv[self.vorder_g[iv]]
	+ for iv in range(0,self.g.nv)]
	+
	+ if type(self.g) is Dgraph:
	+ match_edges = [self.ie_to_Ie[self.eorder_g[ie]]
	+ for ie in range(0, self.g.ne)]
	+ else:
	+ #assert(atype(self.g) is Ugraph)
	+ match_edges = [Dgraph.NULL for ieu in range(0, self.g.neu)]
	+
	+ for ie in range(0, self.g.ne):
	+ iv = self.g.edges[ie].start
	+ jv = self.g.edges[ie].stop
	+ if iv <= jv: # <-- avoid duplicating edges (iv,jv) and (jv,iv)
	+ ieu = self.g.LookupUndirectedEdgeIdx(ie)
	+ Ie = self.ie_to_Ie[ie]
	+ Ieu = self.G.LookupUndirectedEdgeIdx(Ie)
	+ match_edges[ieu] = Ieu
	+
	+ return (tuple(match_verts), tuple(match_edges))
	diff --git a/tools/moltemplate/src/pdbsort.py b/tools/moltemplate/src/pdbsort.py
	new file mode 100755
	index 000000000..c3c98a47f
	--- /dev/null
	+++ b/tools/moltemplate/src/pdbsort.py
	@@ -0,0 +1,138 @@
	+#!/usr/bin/env python
	+"""
	+ Unfortunately, the lines in a PDB files are not always listed in the
	+ correct order. Software that reads PDB files is expected to re-sort this
	+ data before interpreting it. (One reason I don't like them.)
	+ This script reads a PDB file from the standard input, sorts the lines
	+ according to ChainID, SeqNum (residue-number), Icode (insert-code),
	+ and AtomID (in that order) and prints the result to the standard-out.
	+ Only the ATOM and HETATM records are effected.
	+ All other lines in the PDB file are printed back to the user verbatim.
	+ Note: the "altLoc" column (character #17 on each line) is ignored
	+ and is not used for sorting purposes.
	+
	+"""
	+
	+from collections import defaultdict
	+
	+
	+# In order to specify any amino acid in a PDB file, you must provide 3
	+# identifiers:
	+# the ChainID a single letter specifying
	+# the SeqNum an integer indicating the location within that chain
	+# the ICode ("insert code" usually 0. I don't know why this number is
	+# necessary. ..For the record, I never loved the PDB file format.)
	+
	+
	+class AtomDescr:
	+ def __init__(self, setChainID, setSeqNum, setICode, setAtomID):
	+ self.chainID = setChainID
	+ self.seqNum = setSeqNum
	+ self.iCode = setICode
	+ self.atomID = setAtomID
	+
	+ #I plan to store this information in a python dictionary.
	+ #Unfortunately, in order to use such classes as keys in python dictionaries
	+ #I must define comparison operators, and a hash function.
	+ #In retrospect I figured out it would have been easier just to use tuples
	+ #as dictionary keys. I suppose it was a good excercise to try to do it
	+ #using python classes instead. I'm sorry it made the code so long.
	+
	+ def __le__(self, other):
	+ #return ((self.chainID < other.chainID) or ((self.chainID == other.chainID) and ((self.seqNum < other.seqNum) or ((self.seqNum == other.seqNum) and (self.iCode <= other.iCode)))))))
	+ # instead I'll exploit python's ability to compare tuples
	+ return (self.chainID, self.seqNum, self.iCode) <= (other.chainID, other.seqNum, other.iCode)
	+
	+ def __lt__(self, other):
	+ return (self.chainID, self.seqNum, self.iCode) < (other.chainID, other.seqNum, other.iCode)
	+
	+ def __eq__(self, other):
	+ #return ((self.chainID == x.chainID) and (self.seqNum == x.seqNum) and (self.iCode == x.iCode))
	+ return (self.chainID, self.seqNum, self.iCode) == (other.chainID, other.seqNum, other.iCode)
	+
	+ def __ne__(self, other):
	+ return not __eq__(self, other)
	+
	+ def __gt__(self, other):
	+ return not __le__(self, other)
	+
	+ def __ge__(self, other):
	+ return not __lt__(self, other)
	+
	+ def __cmp__(self, other):
	+ if __lt__(self, other):
	+ return -1
	+ elif __gt__(self, other):
	+ return 1
	+ else:
	+ return 0
	+
	+ def __hash__(self):
	+ numChainIDs = 128
	+ numICodes = 128
	+ i = self.seqNum
	+ i *= numChainIDs
	+ i += ord(self.chainID)
	+ i *= numICodes
	+ i += ord(self.iCode)
	+ i *=10
	+ i += self.atomID
	+ return i
	+
	+
	+
	+
	+import sys
	+from operator import attrgetter
	+g_program_name = __file__.split('/')[-1]
	+g_version_str = 0.1
	+g_date_str = 2012-5-06
	+
	+if len(sys.argv) == 1:
	+ use_all_residues = True
	+elif len(sys.argv) == 7:
	+ use_all_residues = False
	+ first = AtomDescr(sys.argv[1], int(sys.argv[2]), sys.argv[3], 0)
	+ last = AtomDescr(sys.argv[4], int(sys.argv[5]), sys.argv[6], 2147483647)
	+else:
	+ sys.stderr.write("Error("+g_program_name+"): This program requires either 0 or 6 arguments.\n"
	+ " By default, the the sequence is extracted from the entire PDB file.\n"
	+ " In that case, no arguments are required.\n"
	+ " Alternately, you can limit the selection to a single interval of\n"
	+ " residues from one of the chains in the PDB file.\n"
	+ " To specify an interval, you must passing 6 arguments to this program.\n"
	+ " This program requires a pair of residues to designate the first and\n"
	+ " last members of the interval. Each residue requires 3 identifiers.\n"
	+ " Consequently the six arguments needed are:\n"
	+ "ChainID_first SeqNum_first ICode_first ChainID_last SeqNum_last ICode_last\n")
	+ exit(-1)
	+
	+
	+atoms2lines = defaultdict(list)
	+
	+for line in sys.stdin:
	+ if (line[0:6] == "ATOM ") or (line[0:6] == "HETATM"):
	+ atomID = int(line[6:11])
	+ #atomType = line[12:16]
	+ #altLoc = line[16:17]
	+ iCode = line[26:27]
	+ #resType = line[17:20]
	+ chainID = line[21:22]
	+ seqNumStr = line[22:26]
	+ seqNum = int(seqNumStr)
	+ atomdescr = AtomDescr(chainID, int(seqNumStr), iCode, int(atomID))
	+ atoms2lines[atomdescr].append(line.rstrip('\n'))
	+ else:
	+ sys.stdout.write(line)
	+
	+# Extract an (unordered) list of the atomdescrs of the atoms in the sequence
	+atomdescrs = [atomdescr for atomdescr in atoms2lines]
	+
	+# Residues in PDB files are often not listed in order.
	+# Consequently, we must sort the list by chainID, seqNum, and finnaly iCode:
	+sequence_of_atomdescrs = sorted(atomdescrs, key=attrgetter('chainID','seqNum','iCode','atomID'))
	+
	+for atomdescr in sequence_of_atomdescrs:
	+ for line in atoms2lines[atomdescr]:
	+ sys.stdout.write(line+'\n')
	+
	diff --git a/tools/moltemplate/src/postprocess_input_script.py b/tools/moltemplate/src/postprocess_input_script.py
	new file mode 100755
	index 000000000..ee483d9a8
	--- /dev/null
	+++ b/tools/moltemplate/src/postprocess_input_script.py
	@@ -0,0 +1,134 @@
	+#!/usr/bin/env python
	+
	+"""
	+ Reorder the integer arguments to the commands in a LAMMPS input
	+ file if these arguments violate LAMMPS order requirements.
	+ We have to do this because the moltemplate.sh script will automatically
	+ assign these integers in a way which may violate these restrictions
	+ and the user has little control over this.
	+
	+ Right now, the only thing this script does is swap the I and J integers in
	+ "pair_coeff I J ..." commands. Later changes may be added.
	+
	+"""
	+
	+import sys
	+lines_orig = []
	+in_stream = sys.stdin
	+f = None
	+fname = None
	+num_lines_ignore = 0
	+
	+# Lines from files passed as arguments are read and processed silently.
	+
	+# (Why? Sometimes it's necessary to read the contents of previous input scripts
	+# in order to be able to understand a script command which appears later.
	+# I'm assuming these files will be processed by lammps in the same order. So I
	+# must insure that moltemplate.sh passes them to this program in that order.
	+# I'm too lazy to read the "include" commands in input scripts correctly.)
	+if len(sys.argv) > 1:
	+ for fname in sys.argv[1:]:
	+ f = open(fname, 'r')
	+ in_stream = f
	+ lines_orig += in_stream.readlines()
	+ num_lines_ignore += len(lines_orig)
	+ f.close()
	+
	+# Lines read from the standard input are read, processed, and printed to stdout
	+in_stream = sys.stdin
	+lines_orig += in_stream.readlines()
	+
	+pair_style_list=[]
	+swap_occured = False
	+warn_wildcard = False
	+
	+
	+for i in range(0, len(lines_orig)):
	+ line_counter = 1 + i - num_lines_ignore
	+ line_orig = lines_orig[i]
	+ line = line_orig.rstrip('\n')
	+ comment = ''
	+ if '#' in line_orig:
	+ ic = line.find('#')
	+ line = line_orig[:ic]
	+ comment = line_orig[ic:] # keep track of comments (put them back later)
	+
	+ tokens = line.strip().split()
	+ if ((len(tokens) >= 2) and (tokens[0] == 'pair_style')):
	+ pair_style_list = tokens[1:]
	+
	+ if ((len(tokens) >= 3) and (tokens[0] == 'pair_coeff')):
	+
	+ if ((tokens[1].isdigit() and (tokens[2].isdigit())) and
	+ (int(tokens[1]) > int(tokens[2]))):
	+
	+ swap_occured = True
	+ tmp = tokens[2]
	+ tokens[2] = tokens[1]
	+ tokens[1] = tmp
	+
	+ if i >= num_lines_ignore:
	+
	+ # polite warning:
	+ sys.stderr.write('swapped pair_coeff order on line '+str(line_counter))
	+ #if (fname != None):
	+ # sys.stderr.write(' of file \"'+fname+'\"')
	+ sys.stderr.write('\n')
	+
	+ # Deal with the "hbond/" pair coeffs.
	+ #
	+ # The hbond/dreiding pair style designates one of the two atom types
	+ # as a donor, and the other as an acceptor (using the 'i','j' flags)
	+ # If swapped atom types eariler, we also need to swap 'i' with 'j'.
	+ #
	+ # If "hbond/dreiding.." pair style is used with "hybrid" or
	+ # "overlay" then tokens[3] is the name of the pair style
	+ # and tokens[5] is either 'i' or 'j'.
	+ if len(pair_style_list) > 0:
	+ if ((pair_style_list[0] == 'hybrid') or
	+ (pair_style_list[0] == 'overlay')):
	+ if ((tokens[5] == 'i') and (tokens[3][0:6]=='hbond/')):
	+ tokens[5] = 'j'
	+ sys.stderr.write(' (and replaced \"i\" with \"j\")\n')
	+ elif ((tokens[5] == 'j') and (tokens[3][0:6]=='hbond/')):
	+ tokens[5] = 'i'
	+ sys.stderr.write(' (and replaced \"j\" with \"i\")\n')
	+ elif (pair_style_list[0][0:6] == 'hbond/'):
	+ if (tokens[4] == 'i'):
	+ tokens[4] = 'j'
	+ sys.stderr.write(' (and replaced \"i\" with \"j\")\n')
	+ elif (tokens[4] == 'j'):
	+ tokens[4] = 'i'
	+ sys.stderr.write(' (and replaced \"j\" with \"i\")\n')
	+
	+ sys.stdout.write(' '.join(tokens)+comment+'\n')
	+
	+ else:
	+ if ((('' in tokens[1]) or ('' in tokens[2]))
	+ and
	+ (not (('' == tokens[1]) and ('' == tokens[2])))):
	+ warn_wildcard = True
	+ if i >= num_lines_ignore:
	+ sys.stdout.write(line_orig)
	+ else:
	+ if i >= num_lines_ignore:
	+ sys.stdout.write(line_orig)
	+
	+
	+
	+if swap_occured:
	+ sys.stderr.write('\n'
	+ ' WARNING: Atom order in some pair_coeff commands was swapped to pacify LAMMPS.\n'
	+ ' For some exotic pair_styles such as hbond/dreiding, this is not enough. If you\n'
	+ ' use exotic pair_styles, please verify the \"pair_coeff\" commands are correct.\n')
	+
	+if warn_wildcard:
	+ sys.stderr.write('\n'
	+ ' WARNING: The use of wildcard characters (\"*\") in your \"pair_coeff\"\n'
	+ ' commands is not recommended.\n'
	+ ' (It is safer to specify each interaction pair manually.\n'
	+ ' Check every pair_coeff command. Make sure that every atom type in\n'
	+ ' the first group is <= atom types in the second group.\n'
	+ ' Moltemplate does NOT do this when wildcards are used.)\n'
	+ ' If you are using a many-body pair style then ignore this warning.\n')
	+
	diff --git a/tools/moltemplate/src/remove_duplicate_atoms.py b/tools/moltemplate/src/remove_duplicate_atoms.py
	new file mode 100755
	index 000000000..d7f7d5ed3
	--- /dev/null
	+++ b/tools/moltemplate/src/remove_duplicate_atoms.py
	@@ -0,0 +1,53 @@
	+#!/usr/bin/env python
	+
	+"""
	+ Get rid of lines containing duplicate copies of the same atom in the "Atoms"
	+ section of a LAMMPS data file. Duplicate lines which occur later are
	+ preserved and the earlier lines are erased.
	+ The file is read from sys.stdin. This program does not parse the entire
	+ data file. The text from the "Atoms" section of the LAMMPS file must
	+ be extracted in advance before it is sent to this program.)
	+
	+"""
	+
	+import sys
	+in_stream = sys.stdin
	+f = None
	+fname = None
	+if len(sys.argv) == 2:
	+ fname = sys.argv[1]
	+ f = open(fname, 'r')
	+ in_stream = f
	+
	+atom_ids_in_use = set([])
	+
	+lines = in_stream.readlines()
	+
	+# Start at the end of the file and read backwards.
	+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
	+i = len(lines)
	+while i > 0:
	+ i -= 1
	+ line_orig = lines[i]
	+ line = line_orig.rstrip('\n')
	+ if '#' in line_orig:
	+ ic = line.find('#')
	+ line = line_orig[:ic]
	+
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ atom_id = tokens[0]
	+ if atom_id in atom_ids_in_use:
	+ del lines[i]
	+ else:
	+ atom_ids_in_use.add(atom_id)
	+ else:
	+ del lines[i]
	+
	+
	+for line in lines:
	+ sys.stdout.write(line)
	+
	+if f != None:
	+ f.close()
	+
	diff --git a/tools/moltemplate/src/remove_duplicates_nbody.py b/tools/moltemplate/src/remove_duplicates_nbody.py
	new file mode 100755
	index 000000000..100998abe
	--- /dev/null
	+++ b/tools/moltemplate/src/remove_duplicates_nbody.py
	@@ -0,0 +1,49 @@
	+#!/usr/bin/env python
	+
	+"""
	+ Get rid of lines containing duplicate bonded nbody interactions in the
	+ corresponding section of a LAMMPS data file (such as bonds, angles,
	+ dihedrals and impropers). Duplicate lines which occur later are
	+ preserved and the earlier lines are erased.
	+ (This program reads from sys.stdin. This program does not parse the entire
	+ data file. The text from the relevant section of the LAMMPS file should be
	+ extracted in advance before it is sent to this program.)
	+
	+"""
	+
	+import sys
	+in_stream = sys.stdin
	+
	+if len(sys.argv) == 2:
	+ n = int(sys.argv[1])
	+if (len(sys.argv) != 2) or (n < 1):
	+ sys.stderr.write('Error (remove_duplicates_nbody.py): expected a positive integer argument.\n')
	+ sys.exit(-1)
	+
	+atom_ids_in_use = set([])
	+
	+lines = in_stream.readlines()
	+
	+# Start at the end of the file and read backwards.
	+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
	+i = len(lines)
	+while i > 0:
	+ i -= 1
	+ line_orig = lines[i]
	+ line = line_orig.rstrip('\n')
	+ if '#' in line_orig:
	+ ic = line.find('#')
	+ line = line_orig[:ic]
	+
	+ tokens = line.strip().split()
	+ if len(tokens) == 2+n:
	+ atom_ids = tuple(tokens[2:2+n])
	+ if atom_ids in atom_ids_in_use:
	+ del lines[i]
	+ else:
	+ atom_ids_in_use.add(atom_ids)
	+ elif len(tokens) == 0:
	+ del lines[i]
	+
	+for line in lines:
	+ sys.stdout.write(line)
	diff --git a/tools/moltemplate/src/renumber_DATA_first_column.py b/tools/moltemplate/src/renumber_DATA_first_column.py
	new file mode 100755
	index 000000000..daecc4c85
	--- /dev/null
	+++ b/tools/moltemplate/src/renumber_DATA_first_column.py
	@@ -0,0 +1,66 @@
	+#!/usr/bin/env python
	+
	+"""
	+ Get rid of lines containing duplicate copies of the same atom in the "Atoms"
	+ section of a LAMMPS data file. Duplicate lines which occur later are
	+ preserved and the earlier lines are erased.
	+ The file is read from sys.stdin. This program does not parse the entire
	+ data file. The text from the "Atoms" section of the LAMMPS file must
	+ be extracted in advance before it is sent to this program.)
	+
	+"""
	+
	+import sys
	+from operator import itemgetter
	+
	+in_stream = sys.stdin
	+f = None
	+fname = None
	+if len(sys.argv) == 2:
	+ fname = sys.argv[1]
	+ f = open(fname, 'r')
	+ in_stream = f
	+
	+
	+lines = in_stream.readlines()
	+column1_iorig_columnsAfter1 = []
	+
	+# Start at the end of the file and read backwards.
	+# If duplicate lines exist, eliminate the ones that occur earlier in the file.
	+i = 0
	+while i < len(lines):
	+ line_orig = lines[i]
	+ line = line_orig.rstrip('\n')
	+ if '#' in line_orig:
	+ ic = line.find('#')
	+ line = line_orig[:ic]
	+
	+ tokens = line.strip().split()
	+ if len(tokens) > 0:
	+ if str.isdigit(tokens[0]):
	+ column1 = int(tokens[0])
	+ else:
	+ column1 = tokens[0]
	+ column1_iorig_columnsAfter1.append([column1, i, ' '.join(tokens[1:])])
	+ i += 1
	+
	+# Sort the list of lines by the first number on each line
	+
	+column1_iorig_columnsAfter1.sort(key=itemgetter(0))
	+
	+# Change all of these numbers so that they are consecutive starting at 1
	+for i in range(0, len(column1_iorig_columnsAfter1)):
	+ column1_iorig_columnsAfter1[i][0] = i+1
	+
	+# Sort the list of lines so they are back in the original order
	+
	+column1_iorig_columnsAfter1.sort(key=itemgetter(1))
	+
	+for i in range(0, len(column1_iorig_columnsAfter1)):
	+ column1 = column1_iorig_columnsAfter1[i][0]
	+ columnsAfter1 = column1_iorig_columnsAfter1[i][2]
	+ sys.stdout.write(str(column1) +' ' + columnsAfter1 + '\n')
	+
	+if f != None:
	+ f.close()
	+
	diff --git a/tools/moltemplate/src/ttree.py b/tools/moltemplate/src/ttree.py
	new file mode 100755
	index 000000000..89799aa0e
	--- /dev/null
	+++ b/tools/moltemplate/src/ttree.py
	@@ -0,0 +1,4685 @@
	+#!/usr/bin/env python
	+
	+# Authors: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2011, Regents of the University of California
	+# All rights reserved.
	+
	+"""
	+ttree Ttree is a simple program for recursively composing and generating
	+ large redundant text files from small template files.
	+
	+ By default, the large number of unique template variables generated
	+ in the process are automatically substituted with integers
	+ (or other numeric counters, all of which can be overridden),
	+ rendered, and the rendered templates are written to a file.
	+
	+ ttree was designed to be useful for generating input files for
	+ molecular simulation software like LAMMPS or NAMD.
	+
	+BasicUI This section of the code contains the user interface for ttree
	+ when run as a stand-alone program, as described above. (This
	+ section of code contains the "if __name__ == __main__:" code block.)
	+
	+-- Data Types --
	+
	+StaticObj Static nodes are data structures used to store ttree class definitions.
	+ (Static nodes are useful for defining molecule types or
	+ namespaces in LAMMPS or other molecular simulation programs.)
	+ The nodes themselves are stored in a tree of nested class definitions.
	+ Static variables (such as "@atom:C") are also associated with
	+ StaticObjs.
	+
	+InstanceObj Instance nodes are created when a user creates one (or many)
	+ copies of a class, using the "new" command.
	+ These classes in turn may instantiate other classes.
	+ (Example: A user may manually instantiate several copies of a
	+ molecule, such as a protein, however each of those
	+ molecules may contain molecular subunits, such as
	+ amino acids, which are automatically instantiated.)
	+ Instance variables (such as "$atom:CA") are also associated with
	+ InstanceObjs.
	+
	+"""
	+
	+import sys
	+from collections import defaultdict
	+import operator
	+import random
	+#import gc
	+
	+try:
	+ unicode
	+except NameError:
	+ # Python 3
	+ basestring = unicode = str
	+
	+
	+# -- ttree_lex.py --
	+# TtreeShlex is a backwards-compatible version of python's standard shlex module.
	+# It has the additional member: "self.wordterminators", which overrides
	+# the "self.wordchars" member. This enables better handling of unicode
	+# characters by allowing a much larger variety of characters to appear
	+# in words or tokens parsed by TtreeShlex. Otherwise it is identical to shlex.
	+from ttree_lex import *
	+
	+
	+# -- ordereddict.py --
	+# For users who are not able to upgrade to python 2.7 or higher,
	+# I included a copy of "ordereddict.py" (MIT license)
	+# by Raymond Hettinger (v1.1, rev345), downloaded from these sources:
	+# https://projects.coin-or.org/CoinBazaar/browser/projects/PyCoinInstall/trunk/tpl/ordereddict.py
	+# http://pypi.python.org/pypi/ordereddict
	+# http://code.activestate.com/recipes/576693/
	+# If you are using python 2.7 (or 3) or higher, you can
	+# delete "odereddict.py"
	+
	+if sys.version < '2.7':
	+ from ordereddict import OrderedDict
	+elif sys.version < '2.6':
	+ raise InputError('Error: Alas, you must upgrade to a newever version of python.')
	+else:
	+ from collections import OrderedDict
	+
	+
	+if sys.version > '3':
	+ import io
	+else:
	+ import cStringIO
	+
	+
	+# We keep track of the program name and version.
	+# (This is only used for generating error messages.)
	+#g_file_name = 'ttree.py'
	+g_file_name = __file__.split('/')[-1]
	+g_module_name = g_file_name
	+if g_file_name.rfind('.py') != -1:
	+ g_module_name = g_file_name[:g_file_name.rfind('.py')]
	+g_date_str = '2012-10-19'
	+g_version_str = '0.47'
	+
	+
	+
	+
	+
	+
	+
	+class ClassReference(object):
	+ """ Every class defined by the user (stored in an StaticObj data structure)
	+ may contain references to other classes (ie. other StaticObjs).
	+ (Note: All of these StaticObjs are stored in the same tree, the
	+ global static tree.)
	+ Examples:
	+ Whenever an instance of a class is created, this may automatically spawn
	+ the creation of additional classes (which are instantiated because a 'new'
	+ command appeared within the first class's definition). These are stored in
	+ the "StaticObj.instance_commands[i].class_ref" attribute.
	+ Similarly, each class (StaticObj) can optionally inherit some of its
	+ traits (consisting of write() and new commands) from one or more
	+ "class_parents" (also StaticObjs). A list of these parents is stored in the
	+ "StaticObj.class_parents" attribute. In both cases (self.instance_commands
	+ or self.class_parents) we need to storea pointer to the StaticObj(s)
	+ corresponding to the instance-childen or class-parents.
	+ (This stored in self.statobj).
	+ However, for the purposes of debugging and interactivity, it is also
	+ convenient to permanently keep track of the string that the user used to
	+ specify the name/location of that class/StaticObj
	+ (stored in self.statobj_str), in addition to the location
	+ in the file where that string occurs (stored in self.srcloc)."""
	+
	+ def __init__(self,
	+ statobj_str=None,
	+ srcloc=None,
	+ statobj=None):
	+ self.statobj_str = statobj_str
	+ if srcloc == None:
	+ self.srcloc = OSrcLoc('', -1)
	+ else:
	+ self.srcloc = srcloc
	+ self.statobj = statobj
	+
	+ #def __repr__(self):
	+ # return repr((self.statobj_str, self.srcloc))
	+
	+
	+
	+# "Command"s are tasks to carry out.
	+# (...either immediately, or later during instantiation)
	+# Commands are used to write to files, create new instances, delete instances,
	+# or custom commands to modify an instance of a class.
	+# (For example "instance = new Class.move(1,0,0).rot(45,0,0,1)"
	+# The ".move(1,0,0)" and ".rot(45,0,0,1)" commands are "stackable" and
	+# have similar syntax to member functions in C++, JAVA, Python.)
	+
	+class Command(object):
	+ def __init__(self, srcloc=None):
	+ self.srcloc = srcloc
	+
	+ # COMMENTING OUT: "COUNT" AND "ORDER" ARE NO LONGER NEEDED
	+
	+ #count = 0
	+ #def __init__(self, srcloc=None):
	+ # self.srcloc = srcloc
	+ # # The "order" member is a counter that keeps track of the order
	+ # # in which the Command data types are created (issued by the user).
	+ # Command.count += 1
	+ # self.order = Command.count
	+ #def __lt__(self, x):
	+ # return self.order < x.order
	+
	+
	+
	+class WriteFileCommand(Command):
	+ """ WriteFileCommand
	+
	+ file_name This is the name of the file that will be written to
	+ when the command is executed.
	+ tmpl_list This is the contents of what will be written to the file.
	+ Text strings are often simple strings, however more
	+ generally, they can be strings which include other variables
	+ (ie templates). In general, templates are lists of alternating
	+ TextBlocks and VarRefs, (with additional tags and data to
	+ identify where they occur in in the original user's files).
	+
	+ """
	+
	+ def __init__(self,
	+ file_name = None,
	+ tmpl_list = None,
	+ srcloc = None):
	+ self.file_name = file_name
	+ if tmpl_list == None:
	+ self.tmpl_list = []
	+ else:
	+ Command.__init__(self, srcloc)
	+ self.tmpl_list = tmpl_list
	+ def __str__(self):
	+ if self.file_name:
	+ return 'WriteFileCommand(\"'+self.file_name+'\")'
	+ else:
	+ return 'WriteFileCommand(NULL)'
	+ def __copy__(self):
	+ tmpl_list = []
	+ CopyTmplList(self.tmpl_list, tmpl_list) #CHECK:IS_MEMORY_WASTED_HERE?
	+ return WriteFileCommand(self.file_name, tmpl_list, self.srcloc)
	+
	+
	+class InstantiateCommand(Command):
	+ """ InstantiateCommand is a simple tuple-like datatype used to
	+ store pairs of names (strings, stored in self.name),
	+ and ClassReferences (see above, stored in self.class_ref).n
	+ The "suffix" argument is an optional string which may contain
	+ additional instructions how to instantiate the object.
	+
	+ """
	+ def __init__(self,
	+ name = None,
	+ class_ref = None,
	+ srcloc = None):
	+ Command.__init__(self, srcloc)
	+ self.name = name
	+ #if class_ref == None:
	+ # self.class_ref = ClassReference()
	+ #else:
	+ self.class_ref = class_ref
	+
	+ def __str__(self):
	+ return 'InstantiateCommand('+self.name+')'
	+
	+ def __copy__(self):
	+ return InstantiateCommand(self.name, self.class_ref, self.srcloc)
	+
	+
	+class DeleteCommand(Command):
	+ def __init__(self,
	+ srcloc = None):
	+ Command.__init__(self, srcloc)
	+
	+ def __str__(self):
	+ return 'DeleteCommand()'
	+
	+ def __copy__(self):
	+ return DeleteCommand(self.srcloc)
	+
	+
	+
	+
	+class StackableCommand(Command):
	+ """ StackableCommand is a class for storing commands
	+ that effect the environment of the object being created.
	+ The combined effect of these commands can be thought of as a "stack"
	+ Commands can be pushed on the stack, or popped off
	+
	+ The actual commands themselves are represented by the "contents" member
	+ which is usually a text string.
	+ ttree.py does not attempt to understand the content of these commands.
	+ That job is left up to the __main___ module. (IE. whatever script that
	+ happens to be importing ttree.py. If there is no script, and
	+ ttree.py IS the main module, then it simply ignores these commands.)
	+
	+ """
	+
	+ def __init__(self,
	+ srcloc,
	+ context_node=None):
	+ Command.__init__(self, srcloc)
	+ self.context_node = context_node # if multiple stacks are present, then use "context_node"
	+ # as a key to identify which stack you want
	+ # the command to modify
	+
	+class PushCommand(StackableCommand):
	+ def __init__(self,
	+ contents,
	+ srcloc,
	+ context_node=None):
	+ StackableCommand.__init__(self, srcloc, context_node)
	+ self.contents = contents
	+
	+ def __copy__(self):
	+ return PushCommand(self.contents, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PushCommand('+str(self.contents)+')'
	+
	+class PushRightCommand(PushCommand):
	+ def __init__(self,
	+ contents,
	+ srcloc,
	+ context_node=None):
	+ PushCommand.__init__(self, contents, srcloc, context_node)
	+
	+ def __copy__(self):
	+ return PushRightCommand(self.contents, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PushRightCommand('+str(self.contents)+')'
	+
	+class PushLeftCommand(PushCommand):
	+ def __init__(self,
	+ contents,
	+ srcloc,
	+ context_node=None):
	+ PushCommand.__init__(self, contents, srcloc, context_node)
	+
	+ def __copy__(self):
	+ return PushLeftCommand(self.contents, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PushLeftCommand('+str(self.contents)+')'
	+
	+class PopCommand(StackableCommand):
	+ def __init__(self,
	+ partner,
	+ srcloc,
	+ context_node=None):
	+ StackableCommand.__init__(self, srcloc, context_node)
	+ self.partner = partner
	+
	+ def __copy__(self):
	+ return PopCommand(self.partner, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PopCommand('+str(self.partner.contents)+')'
	+
	+class PopRightCommand(PopCommand):
	+ def __init__(self,
	+ partner,
	+ srcloc,
	+ context_node=None):
	+ PopCommand.__init__(self, partner, srcloc, context_node)
	+ assert((partner == None) or isinstance(partner, PushRightCommand))
	+
	+ def __copy__(self):
	+ return PopRightCommand(self.partner, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PopRightCommand('+str(self.partner.contents)+')'
	+
	+class PopLeftCommand(PopCommand):
	+ def __init__(self,
	+ partner,
	+ srcloc,
	+ context_node=None):
	+ PopCommand.__init__(self, partner, srcloc, context_node)
	+ assert((partner == None) or isinstance(partner, PushLeftCommand))
	+
	+ def __copy__(self):
	+ return PopLeftCommand(self.partner, self.srcloc, self.context_node)
	+
	+ def __str__(self):
	+ return 'PopLeftCommand('+str(self.partner.contents)+')'
	+
	+
	+
	+
	+
	+# The ScopeCommand, ScopeBegin, and ScopeEnd commands are useful to designate
	+# which commands belong to a particular class definition (or class instance).
	+# (This is useful later on, when a linear list of commands has been created.)
	+# They are simply markers an do not do anything. These classes can be ignored.
	+class ScopeCommand(Command):
	+ def __init__(self,
	+ node,
	+ srcloc):
	+ Command.__init__(self, srcloc)
	+ self.node = node
	+ self.srcloc = srcloc
	+ def __copy__(self):
	+ return ScopeCommand(self.node, self.srcloc)
	+ def __str__(self):
	+ if self.node:
	+ return 'ScopeCommand('+self.node.name+')'
	+ else:
	+ return 'ScopeCommand(None)'
	+
	+class ScopeBegin(ScopeCommand):
	+ def __init__(self, node, srcloc):
	+ ScopeCommand.__init__(self, node, srcloc)
	+ def __copy__(self):
	+ return ScopeBegin(self.node, self.srcloc)
	+ def __str__(self):
	+ if self.node:
	+ return 'ScopeBegin('+NodeToStr(self.node)+')'
	+ else:
	+ return 'ScopeBegin(None)'
	+
	+class ScopeEnd(ScopeCommand):
	+ def __init__(self, node, srcloc):
	+ ScopeCommand.__init__(self, node, srcloc)
	+ def __copy__(self):
	+ return ScopeEnd(self.node, self.srcloc)
	+ def __str__(self):
	+ if self.node:
	+ return 'ScopeEnd('+NodeToStr(self.node)+')'
	+ else:
	+ return 'ScopeEnd(None)'
	+
	+
	+
	+# COMMENTING OUT: NOT NEEDED AT THE MOME
	+#class VarAssignCommand(Command):
	+# """ VarAssignCommand
	+#
	+# This class is used whenever the user makes an explicit request to assign
	+# a variable to a value (values are text strings).
	+#
	+# var_ref The variable name (tecnically speaking, I call this
	+# a variable descriptor string and it includes at least one of
	+# the following: the name of a leaf node, a category node name,
	+# and category name)
	+# the location in the file where variable appears, and (eventually
	+# after subsequent lookup), references to the leaf_node, cat_node,
	+# "Category", and "VarBinding" data structures associated with it.
	+# text_tmpl Text strings are often simple strings, however more
	+# generally, they can be strings which include other variables
	+# (ie templates). In general, templates are lists of alternating
	+# TextBlocks and VarRefs, (with additional tags and data to
	+# identify where they occur in in the original user's files).
	+#
	+# """
	+#
	+# def __init__(self,
	+# command_name = '=',
	+# var_ref = None,
	+# text_tmpl=None):
	+# Command.__init__(self, srcloc)
	+# self.var_ref = var_ref
	+# self.text_tmpl = text_tmpl
	+
	+
	+
	+class ModCommand(object):
	+ def __init__(self,
	+ command,
	+ multi_descr_str):
	+ self.command = command
	+ self.multi_descr_str = multi_descr_str
	+
	+ def __str__(self):
	+ return 'ModCommand('+str(self.command)+')'
	+
	+ def __copy__(self):
	+ return ModCommand(self.command.__copy__(), self.multi_descr_str)
	+
	+
	+
	+
	+def CopyTmplList(source_tmpl_list, dest_cpy):
	+ for entry in source_tmpl_list:
	+ if isinstance(entry, TextBlock):
	+ dest_cpy.append(entry) # Then make a shallow copy
	+ # (pointer assignment) to the text
	+ # block (Text blocks do not change
	+ # during instantiation.)
	+ elif isinstance(entry, VarRef):
	+ assert(len(entry.prefix)>0)
	+ if entry.prefix[0] == '@': # '@' vars refer to static data
	+ dest_cpy.append(entry) # Then make a shallow copy
	+ # pointer assignment) to the static
	+ # variable. (Static variables do
	+ # not change during instantiation.)
	+
	+ elif entry.prefix[0] == '$': # new '$' vars are created
	+ # during every instantiation.
	+
	+ # var_refs do change when you instantiate them. So
	+ # create a new VarRef object, and copy the attributes.
	+ var_ref = VarRef(entry.prefix,
	+ entry.descr_str,
	+ entry.suffix,
	+ entry.srcloc)
	+ # Note: for instance variables ('$' vars)
	+ # "entry.nptr" should not contain
	+ # any data yet, so we just ignore it.
	+ # I assert this below:
	+ assert((entry.nptr.cat_node == None) and
	+ (entry.nptr.leaf_node == None))
	+
	+ dest_cpy.append(var_ref)
	+ else:
	+ assert(False) # prefix[0] should be either '@' or '$'
	+ else:
	+ assert(False) # type(entry) should be either TextBlock or VarRef
	+
	+
	+
	+
	+
	+
	+
	+def RecursiveJoin(tokens_expr, delimiter = ''):
	+ """ RecursiveJoin() converts a tree-like list/tuple of tokens, for example:
	+ ['a ', ('tree', '-', ['like', 'container']), [[' '], 'of'], ' strings']
	+ to an ordinary string, eg:
	+ 'a tree-like container of strings'
	+ This behavees similarly to "reduce(lambda a, b: a+b, tokens)",
	+ except that it works with arbitrarily nested lists/tuples."""
	+ text = ''
	+ if isinstance(tokens_expr, basestring):
	+ return tokens_expr
	+ else:
	+ text_lstr = []
	+ for i in range(0, len(tokens_expr)):
	+ text.append( TokensToStr(tokens_expr[i]) )
	+ return ''.join(text_lstr, delimiter)
	+
	+
	+
	+
	+
	+
	+#----------------------------------------------------------
	+#----------------------------------------------------------
	+# The following code is specific to ttree.
	+#
	+# (Up until this point, we have only defined
	+# a few simple general text parsing routines.)
	+#----------------------------------------------------------
	+#----------------------------------------------------------
	+
	+
	+
	+def PtknsToStr(path_tokens):
	+ """
	+ There are three ways to store paths:
	+ As a single string: '/Protein/Phe/Ca' <- the format entered by the user
	+ As a list of tokens ['Protein', 'Phe', 'Ca'] <- split into tokens
	+ As a list of nodes in a tree (pointers to nodes in a tree hierarchy)
	+ This function converts between the first two formats.
	+ """
	+ text = ''
	+ if len(path_tokens) > 0:
	+ text = path_tokens[0]
	+ for i in range(1, len(path_tokens)):
	+ text += '/' + path_tokens[i]
	+ else:
	+ text = ''
	+ return text
	+
	+
	+
	+def StrToPtkns(path_string):
	+ """ The inverse of PtknsToStr(), this function splits a string like
	+ '/usr/local/../bin/awk' into ['usr','local','..','bin','awk'].
	+ For illustrative purposes only. Use text.split('/') directly instead."""
	+ return orig_text.split('/')
	+
	+
	+
	+def FindChild(name, node, dbg_loc):
	+ """ FindChild looks over the list of node.children to find a child
	+ which matches the name given in the first argument.
	+ If it is not found, it returns None.
	+ Note: I have not yet specified what kind of nodes FindChild() operates
	+ on. Both StaticObjs and InstanceObjs have self.children and self.parent.
	+ However only StaticObjs have "self.class_parents".
	+ (These are "parents" in the object-oriented sense.)
	+ If "node" (2nd argument) happens t be an StaticObj, this means it also
	+ We must search over the children of these class_parents as well.
	+
	+ Terminology used here differs from Object Oriented Programming
	+
	+ Children in node.children are not children in the object-oriented
	+ programming sense. However, in OOP, "children" are objects that share all
	+ of the traits of their ancestors (and may have additionl traits as well).
	+ I have implemented OOP style children and parents, but this informtion
	+ is stored in "node.class_parents", instead of "node.parents".
	+ For comparison, instantiated nodes (InstanceObjs) are different. Altough
	+ instantiated classes (InstanceObjs) have access to the attributes of the
	+ class_parents of the StaticObjs that define them, they do not remember the
	+ ownership of that data. (It just gets merged with their own member data,
	+ including their .children.)
	+ Hence we must treat StaticObjs carefully because their are two ways we can
	+ access child data. We should loop over both of them. We do that below:
	+ """
	+ for child in node.children:
	+ if child.name == name:
	+ return child
	+
	+ # The object-oriented inheritance stuff appears here.
	+ # If you don't care about OOP or inheritance,
	+ # then comment out the loop that follows:
	+
	+ if isinstance(node, StaticObj):
	+ #CONTINUEHERE: DEBUG THIS FEATURE AND EXTEND NAMESPACES TO INSTOBJS
	+ # Search recursively over the "children" (ie attributes or members)
	+ # belonging to any OOP ancestors of this node.
	+ for class_parent in node.class_parents:
	+ for child in class_parent.children:
	+ child = FindChild(name, class_parent, dbg_loc)
	+ if child != None:
	+ return child
	+ for namespace_node in node.namespaces:
	+ for child in namespace_node.children:
	+ child = FindChild(name, namespace_node, dbg_loc)
	+ if child != None:
	+ return child
	+
	+ # Otherwise, a child name match was not found
	+ return None
	+
	+
	+
	+
	+def FollowPath(path_tokens, starting_node, dbg_loc):
	+ """ FollowPath() returns the "last_node", a node whose position in the
	+ tree is indicated by a list of path_tokens, describing the names
	+ of nodes connecting "starting_node" to "last_node".
	+ If it one of the strings in the list of path_tokens turns out
	+ not to match then names of classes in the tree, then this function
	+ returns the last_node that did match before the error occurred,
	+ as well as an integer which stores the number of tokens in
	+ the path_tokens list which were successfully processed.
	+ In other words, the list of node naes is not a full path, but the
	+ relative path that takes you from one node (not necessarily the root)
	+ to another. Return Value:
	+ Ideally, each node in the list should be a parent or a child of the
	+ previous node. (See comment for PathTokensToStr(), for more details.)
	+ This function returns the number of path_tokens successfully
	+ parsed. Under normal termination, this is len(path_tokens).
	+ If the path can not be followed (because at some point, a child
	+ or parent does not exist), then this function returns a number
	+ smaller than len(path_tokens).
	+ We let the caller handle undefined paths. """
	+
	+ #print(' FollowPath() invoked on: ', path_tokens)
	+
	+ if len(path_tokens) == 0:
	+ return 0, starting_node
	+
	+ node = starting_node
	+ # Is this path a relative path, or a full path?
	+ # If the path-string began with '/', then it's a full path. This means
	+ # that after processing by split('/'), the first token will be ''
	+ # Example: path_tokens='/Prot/Alanine'.split('/')
	+ # --> path_tokens[0] == ''
	+ if path_tokens[0] == '':
	+ # In that case, then take us to the root node:
	+ while node.parent != None:
	+ node = node.parent
	+ #sys.stdout.write('FollowPath(): Retreating to node \"'+node.name+'\"\n')
	+ i0 = 1 # <- We've just processed the first token. Skip over it later.
	+ else:
	+ i0 = 0
	+
	+
	+ i = i0
	+ while i < len(path_tokens):
	+
	+ if path_tokens[i] == '..':
	+ if node.parent == None:
	+ return i, node # <-return the index into the token list
	+ # Caller will know that something went awry
	+ # if the return value is not equal to the
	+ # length of the token list
	+ else:
	+ node = node.parent
	+ i += 1
	+
	+ elif path_tokens[i] == '...':
	+
	+ node_before_ellipsis = node
	+ if i == len(path_tokens)-1:
	+ return i, node_before_ellipsis
	+
	+ search_target = path_tokens[i+1]
	+ # Now search over the "children" of this node
	+ # for one who's name matches path_tokens[i].
	+ # If not found, then move up to the parent node's children.
	+ # (This is not an exhaustive tree search. Only the nodes which
	+ # are immediate children of this node's parents are searched.)
	+ while node != None:
	+ child = FindChild(search_target, node, dbg_loc)
	+ if child == None:
	+ node = node.parent
	+ else:
	+ node = child
	+ break
	+
	+ if node == None:
	+ # Caller will know that something went awry if the return
	+ # value is not equal to the length of the token list.
	+ return i, node_before_ellipsis
	+
	+ i += 2
	+
	+ elif path_tokens[i] in ('','.'): # <-Note we ignore empty tokens from now on.
	+ # (Same convention is used in specifying a
	+ # directory in a filesystem, eg. using /usr/local
	+ # or /usr//local or /usr/./local. These are equivalent.)
	+ i += 1
	+
	+ else:
	+
	+ # Now search over the "children" of this
	+ # node for one who's name matches path_tokens[i].
	+ child = FindChild(path_tokens[i], node, dbg_loc)
	+
	+ if child == None:
	+ # In that case, return with the node_list incomplete.
	+ # Let the caller check to see if something went wrong.
	+ return i, node # <-return the index into the token list (i)
	+ # Caller will know that something went awry
	+ # if the return value is not equal to the
	+ # length of the token list
	+ else:
	+ node = child
	+
	+ i += 1
	+
	+ if node.IsDeleted():
	+ sys.stderr.write('(debug_msg: encountered deleted node: \"'+node.name+'\")\n')
	+ break
	+
	+ return len(path_tokens), node
	+
	+
	+
	+
	+
	+def PtknsToNode(path_tokens, starting_node, dbg_loc):
	+ """ PtknsToNode() is identical to def FollowPath() except
	+ that it raises syntax-error exceptions if the path is undefined."""
	+
	+ i_last_ptkn, last_node = FollowPath(path_tokens, starting_node, dbg_loc)
	+
	+ if i_last_ptkn < len(path_tokens):
	+ #assert(isinstance(last_node,StaticObj)) <--why did I assert this? seems wrong
	+
	+ if (last_node.parent == None) and (path_tokens[i_last_ptkn] == '..'):
	+ #In that case, we tried to back out beyond the root of the tree.
	+ raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
	+ ' Invalid variable/class name:\n'
	+ ' \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' There are too many \"..\" tokens in the path string.')
	+
	+ elif path_tokens[i_last_ptkn] == '...':
	+ if i_last_ptkn+1 == len(path_tokens):
	+ raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
	+ ' Error in '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' Expected name following \"...\"\n')
	+ else:
	+ search_target = path_tokens[i_last_ptkn+1]
	+ #In that case, we were unable to find the node referenced by "..."
	+ raise InputError('Error('+g_module_name+'.PtknsToNode()):\n'
	+ ' Class or variable \"'+search_target+'\" not found\n'
	+ ' in this context: \"'+PtknsToStr(path_tokens)+'\"\n'
	+ ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
	+
	+ else:
	+ #Then the reason is: The string in path_tokens[i_last_ptkn]
	+ #was supposed to be a child of last_node but a child
	+ #of that name was not found.
	+ err_msg = 'Error('+g_module_name+'.PtknsToNode()):\n'+\
	+ ' Undefined variable/class name:\n'+\
	+ ' \"'+PtknsToStr(path_tokens)+'\",\n'+\
	+ ' This occured near or before '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
	+ ' (Specifically \"'+path_tokens[i_last_ptkn]+\
	+ '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\".)\n'+\
	+ ' This may be due to a typo located here or earlier.\n'+\
	+ ' It may also occur if you deleted the object earlier. (Referring to a\n'+\
	+ ' deleted object is only forgiven when using [0-9] or [0:10] notation.)\n'+\
	+ ' If this object refers to an array you must use brackets []\n'+\
	+ ' to explicitly specify the element(s) you want from that array.\n'+\
	+ ' (To select multiple elements, you can use [*] or [0-9] or [0:10].)\n'
	+
	+ if (path_tokens[i_last_ptkn] in NodeToPtkns(last_node)):
	+ err_msg += '\nIn this case:\n'+\
	+ ' It seems like you may have omitted a } character somewhere before:\n'+\
	+ ' '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
	+ raise InputError(err_msg)
	+ assert(False) # One of the two conditions above should be true.
	+
	+ return last_node
	+
	+
	+
	+
	+
	+def StrToNode(obj_name, starting_node, dbg_loc):
	+ path_tokens = obj_name.split('/')
	+ return PtknsToNode(path_tokens, starting_node, dbg_loc)
	+
	+
	+
	+def NodeListToPtkns(node_list, dbg_loc=None):
	+ assert(len(node_list) > 0) #The path must contain at least the starting node
	+ path_tokens = [node_list[0].name]
	+ for i in range(1, len(node_list)):
	+ if node_list[i] == node_list[i-1].parent:
	+ path_tokens.append('..')
	+ else:
	+ path_tokens.append(node_list[i].name)
	+ # Now check to make sure the user supplied consistent information:
	+ if (node_list[i] not in node_list[i-1].children):
	+ raise InputError('Error('+g_module_name+'.NodeListToPtkns()):\n'
	+ ' Undefined variable/class name:\n'
	+ ' \"'+PtknsToStr(path_tokens)+'\" located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' (\"'+path_tokens[i]+'\" is not subordinate to \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'
	+ ' This could be an internal error.')
	+ return path_tokens
	+
	+
	+
	+def NodeListToStr(node_list, dbg_loc=None):
	+ assert(len(node_list) > 0) #The path must contain at least the starting node
	+ path_str = node_list[0].name
	+ for i in range(1, len(node_list)):
	+ if node_list[i] == node_list[i-1].parent:
	+ path_str += '/..'
	+ else:
	+ path_str += '/' + node_list[i].name
	+ # Now check to make sure the user supplied consistent information:
	+ if (node_list[i] not in node_list[i-1].children):
	+ err_msg = 'Error('+g_module_name+'.NodeListToStr()):\n'+\
	+ ' Invalid variable/class name:\n' +\
	+ ' \"'+PtknsToStr(path_tokens)+'\"'
	+ if dbg_loc != None:
	+ err_msg += ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
	+ err_msg += '\n' +\
	+ ' (\"'+node_list[i].name+'\" is not a subordinate of \"'+MaxLenStr(node_list[i-1].name,'/')+'\")\n'+\
	+ ' This could be an internal error.'
	+ raise InputError(err_msg)
	+ return path_str
	+
	+
	+
	+def NodeToPtkns(node):
	+ ptkns = []
	+ nd = node
	+ while nd != None:
	+ ptkns.append(nd.name)
	+ nd = nd.parent
	+ ptkns.reverse()
	+ return ptkns
	+
	+
	+
	+def NodeToStr(node):
	+ ptkns = NodeToPtkns(node)
	+ assert(len(ptkns) > 0)
	+ if node.parent == None:
	+ assert(node.name == '')
	+ return '/'
	+ path_str = ptkns[0]
	+ i = 1
	+ while i < len(ptkns):
	+ path_str += '/'+ptkns[i]
	+ i += 1
	+ return path_str
	+
	+
	+
	+def CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc):
	+ assert((cat_node != None) and (leaf_node != None))
	+ assert((cat_name != None) and (cat_name != ''))
	+
	+ # Determine the path of the cat node
	+ cat_node_ptkns = NodeToPtkns(cat_node)
	+ cat_node_ptkns.append(cat_name+':')
	+
	+ # Determine the path of the leaf node (which should inherit from cat)
	+ leaf_node_ptkns = []
	+ if cat_node != leaf_node:
	+ node = leaf_node
	+ while node.parent != None:
	+ leaf_node_ptkns.append(node.name)
	+ if node.parent == cat_node:
	+ break
	+ node = node.parent
	+ leaf_node_ptkns.reverse()
	+
	+ # Check that leaf inherits from cat. If not, print error.
	+ if ((node.parent != cat_node) and (node != cat_node)):
	+ err_msg = 'Error('+g_module_name+'.CatLeafNodesToPtkns()):\n'+\
	+ ' Invalid variable (category:leaf) pair\n'
	+ if dbg_loc != None:
	+ cat_node_str = NodeToStr(cat_node)
	+ leaf_node_str = NodeToStr(leaf_node)
	+ err_msg += ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'+\
	+ ' (\"'+leaf_node.name+'\" is not in the scope of \"'+cat_node_str+'/'+cat_name+':\")\n'+\
	+ ' This will happen if you used the \"category\" command to manually\n'+\
	+ ' create a category/counter which is not defined globally.\n'+\
	+ '\n'+\
	+ ' Note: Using the analogy of a unix style file system, \n'+\
	+ ' the problem is that \"'+leaf_node_str+'\"\n'+\
	+ ' is not a subdirectory of \"'+cat_node_str+'\".\n'+\
	+ '\n'+\
	+ ' Note: This often occurs when \".../\" is used. In that case, you may\n'+\
	+ ' be able to avoid this error by referring to your variable explicitly\n'+\
	+ ' by using chains of \"../\" tokens in the path instead of \".../\".\n'
	+ #' Make sure that your variable you are using is defined in \n'+\
	+ #' an environment (currently \"'+leaf_node_str+'\")\n'+\
	+ #' which lies WITHIN the environment where the category was defined.\n'+\
	+ #' (currently \"'+cat_node_str+'\").\n'
	+ raise InputError(err_msg)
	+ else:
	+ err_msg = 'Warning: Strange variable path'
	+ if dbg_loc != None:
	+ err_msg += ' near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)
	+ err_msg += '\n' +\
	+ ' The category and leaf nodes for variable \"'+cat_name+':'+leaf_node.name+'\" are the same.\n'+\
	+ ' Check to see that this variable is behaving the way you intended.\n'+\
	+ ' (It\'s possible this could be an internal error in the program.)\n'
	+ sys.stderr.write(err_msg)
	+
	+ # Merge the list of strings together into a single string:
	+ return cat_node_ptkns + leaf_node_ptkns
	+
	+
	+
	+def CanonicalCatName(cat_name, cat_node, dbg_loc=None):
	+ # Determine the path of the cat node
	+ tkns = NodeToPtkns(cat_node)
	+ tkns.append(cat_name)
	+ #full_cat_name = tkns[0]
	+ #for i in range(1,len(tkns)):
	+ # full_cat_name += '/'+tkns[i]
	+ # better way:
	+ return '/'.join(tkns)
	+
	+
	+
	+def CanonicalDescrStr(cat_name, cat_node, leaf_node, dbg_loc=None):
	+ tkns = CatLeafNodesToTkns(cat_name, cat_node, leaf_node, dbg_loc)
	+ descr_str = tkns[0]
	+ for i in range(1, len(tkns)):
	+ if (len(descr_str)>0) and (descr_str[-1] == ':'):
	+ descr_str += tkns[i]
	+ else:
	+ descr_str += '/'+tkns[i]
	+ return descr_str
	+
	+
	+
	+def CollapsePath(path_tokens):
	+ """
	+ CollapsePath() takes a list of Strings argument representing a
	+ directory-like path string
	+ (for example '/SUB1A/Sub2A/../Sub2B/sub3b/../sub3c/entry'),
	+ and replaces it with a version which should contain no '..' patterns.
	+ (In the example above, it returns /SUB1A/Sub2B/sub3c/entry')
	+ """
	+ new_ptkns = []
	+ ndelete = 0
	+ i = len(path_tokens)-1
	+ while i >= 0:
	+ if path_tokens[i] == '..':
	+ ndelete += 1
	+ else:
	+ if (ndelete > 0) and (path_tokens[i] != ''):
	+ # Note: "path_tokens[i] != '')" means "/a/b//c" <-> "/a/b/c"
	+ ndelete -= 1
	+ else:
	+ if len(path_tokens[i]) > 0:
	+ new_ptkns.append(path_tokens[i])
	+ i -= 1
	+ new_ptkns.reverse()
	+
	+ if ndelete > 0:
	+ return ndelete # <-- useful to let caller know an error ocurred
	+
	+ return new_ptkns
	+
	+
	+
	+
	+
	+def FindCatNode(category_name, current_node, srcloc):
	+ """ Search upwards (toward the ancester nodes), looking for a node
	+ containing a category matching category_name (first argument).
	+ Useful when the user specifies a category name, but neglects to
	+ specify which node it was defined in.
	+ Note: there is no gaurantee that the category node returned by this function
	+ contains an entry in it's "categories" list corresponding to this
	+ category name. You must check for this condition and handle it."""
	+ cat_node = None
	+ node = current_node
	+ while True:
	+ if category_name in node.categories:
	+ cat_node = node
	+ break
	+ elif node.parent != None:
	+ node = node.parent
	+ else:
	+ # node.parent == None, ... we're done
	+ break
	+
	+ if cat_node == None:
	+ assert(node.parent == None)
	+ #sys.stderr.write('Warning near ' +
	+ # ErrorLeader(srcloc.infile,
	+ # srcloc.lineno)+'\n'+
	+ # ' no category named \"'+category_name+'\" found.\n'+
	+ # ' Creating a new global category: /'+
	+ # category_name+':\n')
	+ cat_node = node # the global node
	+
	+ assert(cat_node != None)
	+
	+ return cat_node
	+
	+
	+def RemoveNullTokens(in_ptkns):
	+ """This function just gets rid of useless empty tokens in the path ('', '.')
	+ (However if '' appears at the beginning of a path, we leave it alone.)
	+
	+ """
	+ out_ptkns = []
	+ for i in range(0,len(in_ptkns)):
	+ if ((in_ptkns[i] != '.') and
	+ ((in_ptkns[i] != '') or (i==0))):
	+ out_ptkns.append(in_ptkns[i])
	+ # (I'm sure there are ways to write this in python
	+ # using fewer lines of code. Sigh.)
	+ return out_ptkns
	+
	+
	+
	+def DescrToCatLeafPtkns(descr_str, dbg_loc):
	+ """
	+ Review: Variables in this program have three parts:
	+ 1) A variable category name (designating the type of variable).
	+ 2) A variable category path, which consists of a node which is an ancestor
	+ of the variable leaf (1) in the tree
	+ 3) A variable name ("leaf"), which refers to a node in the tree
	+ (either a static type tree or instance tree)
	+
	+ DescrToCatLeafPtkns() takes a string describing a variable,
	+ as it appears in a template (ie, a write() command, once it has been
	+ stripped of it's '$' or '@' prefix, and surrounding {} brackets)
	+ ...and divides it into strings which specify the location of that leaf in
	+ a static or instance tree, in addition to the name and location of the
	+ category node. Descriptor examples for atoms in water:
	+ "AtomType:/Water/O", There are only 2 --types-- of atoms in
	+ "AtomType:/Water/H", a water molecule. We identify them this way.
	+ "AtomID:O" However each water molecule has 3 atoms, and we
	+ "AtomID:H1" can give each atom in each water molecule a unique
	+ "AtomID:H2" AtomID number. "AtomID:H2" is the id number of the
	+ second hydrogen atom in the current water molecule.
	+
	+ ---- Output: This function returns a 3-tuple: ----
	+
	+ leaf_ptkns The name of the variable's leaf node, as well as the list of
	+ tokens denoting the path (named list of nodes) which lead to it.
	+ cat_name The name of the variable category (no path information)
	+ cat_ptkns A --suggestion-- for where to find the node containing the
	+ category mentioned in "cat_name". Same format as leaf_ptkns.
	+
	+ Examples:
	+ "AtomType:/Water/O" cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','O']
	+ "AtomType:/Water/H" cat_name='AtomType', cat_path=[], leaf_ptkns=['','Water','H']
	+
	+ "AtomID:O" cat_name='AtomID', cat_path=[], leaf_ptkns=['O']
	+ "AtomID:H1" cat_name='AtomID', cat_path=[], leaf_ptkns=['H1']
	+ "AtomID:H2" cat_name='AtomID', cat_path=[], leaf_ptkns=['H2']
	+ "mol:/" cat_name='mol', cat_path=[], leaf_ptkns=['']
	+ "mol:" cat_name='mol', cat_path=[], leaf_ptkns=[]
	+ "mol:../" cat_name='mol', cat_path=[], leaf_ptkns=['..']
	+ "../mol" cat_name='mol', cat_path=[], leaf_ptkns=['..']
	+ "$/peptide[3]/ResID:res[25]" cat_name='ResID', cat_path=['', 'peptide[3]'], leaf_ptkns=['res[25]']
	+
	+ """
	+
	+ split_colon = descr_str.split(':')
	+ if len(split_colon) > 2:
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns())\n'
	+ ' Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
	+ ' Bad variable descriptor: \"'+descr_str+'\"\n'+
	+ ' There can be at most one \':\' character in a variable descriptor.\n')
	+ # ---- Are we using colon syntax (example '$atom:H1')?
	+ elif len(split_colon) == 2:
	+ # The category name = text after the last '/' (if present)and before ':'
	+ cat_ptkns = split_colon[0].split('/')
	+ cat_name = cat_ptkns[-1]
	+ # The text before that is the suggested (category) path
	+ cat_ptkns = cat_ptkns[:-1]
	+ # if len(cat_ptkns) == 0:
	+ # cat_ptkns.append('.')
	+
	+ # The remaining text is the path leading to the leaf node.
	+ if split_colon[1] != '':
	+ leaf_ptkns = split_colon[1].split('/')
	+ else:
	+ leaf_ptkns = []
	+
	+ if (cat_name == ''):
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafPtkns()):\n'
	+ ' Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n\n'
	+ ' Bad variable descriptor: \"'+descr_str+'\"\n')
	+ else:
	+ # ---- Are we using colon-less syntax (example: "$../mol") ?
	+ ptkns = split_colon[0].split('/')
	+ cat_name = ptkns[-1] # last token (eg. "mol") is the cat_name
	+ leaf_ptkns = ptkns[:-1] # the rest is the leaf's path ("..")
	+ if len(leaf_ptkns) == 0:
	+ leaf_ptkns.append('.')
	+ #cat_ptkns = ptkns[:-1] # the same goes for the cat path suggestion
	+ #if len(cat_ptkns) == 0:
	+ # cat_ptkns.append('.')
	+ cat_ptkns = []
	+
	+
	+
	+ # On 2012-8-22, I commented out this line:
	+ #return cat_name, RemoveNullTokens(cat_ptkns), RemoveNullTokens(leaf_ptkns)
	+ # and replaced it with:
	+
	+ return cat_name, RemoveNullTokens(cat_ptkns), leaf_ptkns
	+
	+
	+
	+
	+
	+
	+
	+
	+def DescrToCatLeafNodes(descr_str,
	+ context_node,
	+ dbg_loc,
	+ create_missing_nodes=False):
	+ """
	+ Variables in ttree correspond to nodes in a tree
	+ (and also categories to which they belong).
	+ DescrToCatLeafNodes() reads the name of a variable,
	+ (its descriptor) and determines where in the tree
	+ does this variable reside, and what is it's category?
	+ This function is the heart of ttree because it is
	+ the function used to interpret ttree variable syntax.
	+ (It is very messy right now. I will clean up the code later. AJ 2011-9-06)
	+
	+ Arguments:
	+ descr_str The complete name that the user gave
	+ to the variable. (Excluding '$' or '@')
	+
	+ context_node The class (node) in which the variable
	+ was used. descr_str is interpeted
	+ relative to this context. (This argument
	+ is similar to the current directory
	+ in which a command was issued in unix.)
	+
	+ dbg_loc The location in the user's input file(s)
	+ where this variable is referred to.
	+
	+ create_missing_nodes
	+ If we lookup a variable whose leaf node
	+ does not exist yet, should we create it?
	+ Setting this argument to "True" allows
	+ us to augment the tree to add nodes
	+ corresponding to variables.
	+
	+
	+
	+ -- Here is a greatly simplified version of DescrToCatLeafNodes(): --
	+
	+ def DescrToCatLeafNodes(descr_str, context_node, dbg_loc):
	+ cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
	+ cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
	+ if len(cat_ptkns) > 0:
	+ leaf_node = PtknsToNode(leaf_ptkns, cat_node, dbg_loc)
	+ else:
	+ leaf_node = PtknsToNode(leaf_ptkns, context_node, dbg_loc)
	+ return cat_name, cat_node, leaf_node
	+
	+ (This version works, but it does not handle "..." corectly,
	+ and it does not create missing nodes when needed.)
	+
	+
	+ -- Here is a (probably unnecessary) review of terminology: --
	+
	+ Descriptor String:
	+ The first argument ("descr_str") is a descriptor string.
	+ A descriptor string typically contains ":" and "/"
	+ characters to to divide the string into pieces in order
	+ to identify a category name, category node, and leaf node.
	+ Conceptually, the variable's NAME is the leaf node.
	+ The variable's TYPE is the category (node and name).
	+
	+ Node:
	+ Nodes are used to represent both class objects and variable names
	+ 1) class objects
	+ Each type of class objects is represented by an StaticObj.
	+ Each instantiated object is represented by an InstanceObj.
	+ 2) variable names (leaf nodes)
	+ However variable names are also represented using either
	+ StaticObjs (for @ static variables) or
	+ InstanceObjs (for $ instance variables)
	+ Again, all variables in ttree are members of a class object.
	+ In this case, the name of the node corresponds to the variable's
	+ name, and it's position in the tree refers to the class to which
	+ it belongs.
	+ However "leaf nodes" do not uniquely identify the
	+ actual variable itself. A single node can refer to two different
	+ variables if they are in different categories.
	+ All 3 identifiers (leaf node, category node, category name)
	+ are needed to uniquely identify a ttree variable. See below.
	+
	+ Ptkn (Path Token)
	+ Strings containing multiple '/' characters are typically used
	+ to identify the location of the category and leaf nodes in the
	+ tree (ie the path to the node). The '/' characters are
	+ delimiters which break up the string into small pieces, (which
	+ are usually the names of classes).
	+ These pieces are called "path tokens" or "ptkns"
	+
	+ Leaf Node:
	+ It exists as a node in a tree (instead of a simple string)
	+ because, just like member variables in a class in an
	+ object oriented programming language (or in a C struct)
	+ language, variables in ttree belong to the class in
	+ which they are defined. The node's location in the
	+ tree represents which class it belongs to.
	+ If a variable's leaf node name
	+ refers to a node which does no exist yet, then we create it
	+ (assuming the "create_missing_nodes" argument is "True").
	+
	+ Category Node/Name:
	+ Categories are a peculiar feature of ttree. Categories
	+ are groups of variables that share the same counter when
	+ numeric values are automatically given to each variable.
	+ So you can think of a category as a counter with a name.
	+ Variables in different categories have different counters,
	+ and are assigned numeric values independently.
	+ Consequently two variables in different categories
	+ may be assigned the same number. But two variables
	+ in the same category are always given unique values.
	+ Counters are typically global, but can have local scope.
	+ (ie, only defined within a Class, or an instantiated
	+ class, and whatever other classes are nested or
	+ instantiated beneath it.)
	+ Therefore to identify a counter/category you must specify
	+ both a name AND a node. The node identifies the class where
	+ the scope is defined. It is assumed that the Leaf Node
	+ (see above) lies within this scope (ie. somewhere after
	+ it in the tree).
	+ Example: local counters are used to keep track of the
	+ residues within in a protein chain. If we use a class to
	+ represent the protein, we can create a local residue-
	+ counter (category) within that protein. Then when we
	+ instantiate the protein multiple times, this counter
	+ is reset for every new instance of of the protein.
	+
	+ """
	+
	+ cat_name, cat_ptkns, leaf_ptkns = DescrToCatLeafPtkns(descr_str, dbg_loc)
	+
	+
	+
	+ # ---- ellipsis hack ----
	+ #
	+ # Search for class:
	+ # Most users expect ttree.py to behave like a
	+ # standard programming language: If the class they are
	+ # instantiating was not defined in this specific
	+ # location, they expect ttree.py to search for
	+ # it outwards, first in the parent's environment,
	+ # and then in the parent's parent's environment,
	+ # and so on, until the object is found.
	+ # For example, most users expect this to work:
	+ # class Res{
	+ # write("Atoms") {
	+ # $atom:CA @atom:CA 0.123 1.234 2.345
	+ # $atom:CB @atom:CB 1.234 2.345 3.456
	+ # }
	+ # }
	+ # class Protein{
	+ # write_once("AnglesByType") {
	+ # @angle:backbone @atom:Res/CA @atom:Res/CA @atom:Res/CA
	+ # }
	+ # Notice that in class Protein, we did not have to specify
	+ # where "Res" was defined because it is defined in the parent
	+ # environment (ie. immediately outside Proteins's environment).
	+ # The general way to do this in ttree.py, is to
	+ # use ellipsis syntax "@atom:.../Res/CA" symbol. The
	+ # ellipsis ".../" tells ttree.py to search upwards
	+ # for the object to the right of it ("Res")
	+ # In order to make ttree.py behave the way
	+ # most users are expecting, we artificially insert a
	+ # ".../" before the class name here. (Later on, the
	+ # code that processes the ".../" symbol will take
	+ # care of finding A. We don't have to worry about
	+ # about doing that now.)
	+ #
	+ # I think we only want to do this for variables with path information
	+ # such as "@atom:Res/CA" (which means that leaf_ptkns = ['Res', 'CA']).
	+ # For simple variables like "@atom:CA", we don't automatically look upwards
	+ # unless the user eplicitly requests it.
	+ # (That's why we check to make sure that len(leaf_ptkns) > 1 below
	+ # before we insert '...' into the leaf_ptkns.)
	+ # In other words, the two variables "@atom:CA" below are treated differently
	+ #
	+ # A {
	+ # write("Atoms") {
	+ # @atom:CA
	+ # }
	+ # class B {
	+ # write("Atoms") {
	+ # @atom:CA
	+ # }
	+ # }
	+ # }
	+ #
	+ if ((descr_str.find(':') != -1) and
	+ #(not ((len(leaf_ptkns) == 1) and
	+ # (leaf_ptkns[0] == context_node.name))) and
	+ #(len(leaf_ptkns) > 0) and
	+ (len(leaf_ptkns) > 1) and
	+ (len(leaf_ptkns[0]) > 0) and
	+ (leaf_ptkns[0][0] not in ('.','*','?'))):
	+
	+ leaf_ptkns.insert(0, '...')
	+ # ---- Done with "ellipsis hack" -----
	+
	+
	+
	+ #sys.stderr.write(' DescrToCatLeafNodes(): (cat_ptkns, cat_name, lptkns) = ('+
	+ # str(cat_ptkns)+', \"'+cat_name+'\", '+str(leaf_ptkns)+')\n')
	+
	+ cat_node = None
	+ cat_start_node = context_node
	+ leaf_start_node = context_node
	+
	+ if (len(cat_ptkns) > 0):
	+ if cat_ptkns[-1] == '...':
	+ # The "..." in this position means trace the path from the
	+ # current node (context_node) up to cat_ptkns[:-1].
	+ cat_start_node = PtknsToNode(cat_ptkns[:-1], context_node, dbg_loc)
	+ # Later on, we will search upwards until we find an ancestor
	+ # node containing a category matching cat_name. This will
	+ # be taken care of later. (See "if cat_node == None:" below.)
	+ else:
	+ # In this case, the user supplied an explicit path
	+ # for the category node. Find it now.
	+ cat_node = PtknsToNode(cat_ptkns, context_node, dbg_loc)
	+ # Whenever the user supplies an explicit path, then
	+ # the cat node should be the starting location from
	+ # which the leaf path is interpreted. This nearly
	+ # insures that the leaf node will be an ancestor
	+ # of the category node, which is what we want.
	+ leaf_start_node = cat_node
	+
	+ if cat_node == None:
	+ # Otherwise, the user did not indicate where the category
	+ # node is defined, but only supplied the category name.
	+ # (This is the most common scenario.)
	+ # In this case, climb up the tree to the parent
	+ # until you find an ancestor with a category whose
	+ # name matches cat_name.
	+ cat_node = FindCatNode(cat_name, cat_start_node, dbg_loc)
	+
	+ if (cat_name not in cat_node.categories):
	+ if create_missing_nodes:
	+ # If this is the first time we encountered a variable in this
	+ # category (ie if it's the first time we encountered a variable
	+ # with this category's name and node), then we must create a
	+ # new entry in the cat_node.categories associative container
	+ # (using cat_name as the dictionary key).
	+ cat_node.categories[cat_name] = Category(cat_name)
	+ else:
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
	+ ' Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' Category named \"'+cat_name+'\" not found at\n'
	+ ' position '+NodeToStr(cat_node)+'\n')
	+
	+
	+ # ---------- Now look up the leaf node -----------
	+
	+
	+
	+ if (len(leaf_ptkns) > 0) and (leaf_ptkns[-1] == 'query()'):
	+ # Special case: "query()"
	+ # Variables named "query()" are not really variables.
	+ # (They are a way for users to query a category's counter.)
	+ # But we treat them as such internally. Consequently we
	+ # give them unique names to avoid clashes (just in case
	+ # "query()" appears multiple times in the same context).
	+ leaf_ptkns[-1] = '__query__'+str(dbg_loc.order)
	+
	+
	+
	+ # Lookup the path for the leaf:
	+ #
	+ # Often, the leaf that the path refers to does not
	+ # exist yet. For example, it is common for a template to
	+ # contain a reference to "$atom:CA". If the current context_node
	+ # is "/protein1/res22", this means that the leaf should be
	+ # at "/protein1/res22/CA". (However in this example, "CA"
	+ # is not a class that has been defined yet. It is the name
	+ # of a variable which which may not have even been mentioned
	+ # before. Think of "CA" as a variable placeholder.
	+ #
	+ # So we follow the path tokens as far as we can:
	+ i_last_ptkn, last_node = FollowPath(leaf_ptkns,
	+ leaf_start_node,
	+ dbg_loc)
	+
	+ # Did we find the node?
	+ if i_last_ptkn == len(leaf_ptkns):
	+
	+ leaf_node = last_node
	+
	+ else:
	+
	+ # If we are here, then we did not find the node.
	+ # The unrecognized token is stored in
	+ # leaf_ptkns[i_last_ptkn]
	+
	+ if leaf_ptkns[i_last_ptkn] == '...':
	+ # ----------------------------------------------
	+ # ---- UGHH I hate dealing with '...' ----
	+ # ----(Messy code to follow in this section)----
	+ # ----------------------------------------------
	+ # The "..." means different things depending on
	+ # whether or not it is the last token in leaf_ptkns.
	+
	+ if i_last_ptkn+1 < len(leaf_ptkns):
	+ # If "..." is NOT the last token in leaf_ptkns, we
	+ # should search for an ancestor of this node who has
	+ # a child whose name matches a the requested target
	+ # string (located in leaf_ptkns[i_last_ptkn+1])
	+ search_target = leaf_ptkns[i_last_ptkn+1]
	+ # If such an ancestor exists, then FollowPath()
	+ # should have already found it for us.
	+ # This means it was not found.
	+ # So if there is only one more token in the
	+ # list of tokens, then create the needed node
	+ if (create_missing_nodes and
	+ (i_last_ptkn+1 == len(leaf_ptkns)-1)):
	+ # Create a new leaf node and link it:
	+ new_leaf_name = leaf_ptkns[-1]
	+ parent_node = last_node
	+ # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
	+ if isinstance(parent_node, StaticObj):
	+ parent_node.children.append(StaticObj(new_leaf_name, parent_node))
	+ elif isinstance(parent_node, InstanceObj):
	+ parent_node.children.append(InstanceObjBasic(new_leaf_name, parent_node))
	+ else:
	+ assert(False) # (only 2 types of nodes are possible)
	+ # Now assign the pointer
	+ leaf_node = parent_node.children[-1]
	+ else:
	+ #In that case, we were unable to find the node referenced by "..."
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
	+ ' Broken path containing ellipsis (...)\n'
	+ ' class/variable \"'+search_target+'\" not found in this\n'
	+ ' context: \"'
	+ #+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
	+ +descr_str+'\"\n'
	+ ' located near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno))
	+
	+
	+ else: # if i_last_ptkn+1 < len(leaf_ptkns):
	+
	+
	+ # If "..." IS the last token, then it means:
	+ # we want to search for the CATEGORY NAME,
	+ # This is very different.
	+ # It means we need to:
	+ # search backwards up the ancestor tree until
	+ # we find an ancestor variable (of last_node)
	+ # which has the right category, (ie until you
	+ # find an ancestor node with a variable (VarRef)
	+ # pointing to it with belonging to the correct
	+ # category node and name (determined above).)
	+ # If not found, then use the current context_node.
	+
	+ assert(cat_name in cat_node.categories)
	+ var_bindings = cat_node.categories[cat_name].bindings
	+
	+ node = last_node
	+ while (node != None):
	+ # Recall that cat_node.categories[cat_name]
	+ # is a dictionary whose keys are leaf nodes
	+ # corresponding to the variables in this category.
	+ if node in var_bindings:
	+ # then we found it, and we're done
	+ break
	+ else:
	+ node = node.parent
	+
	+ if node != None:
	+ leaf_node = node
	+
	+ else:
	+ # If not found, have it point to the
	+ # current (context) node.
	+ leaf_node = context_node
	+
	+ # -----------------------------------------------
	+ # -- Finished dealing with '...' in leaf_ptkns --
	+ # -----------------------------------------------
	+
	+
	+ elif (create_missing_nodes and
	+ ((i_last_ptkn == len(leaf_ptkns)-1) or
	+ HasWildCard('/'.join(leaf_ptkns)))):
	+
	+ #elif (create_missing_nodes and
	+ # (i_last_ptkn == len(leaf_ptkns)-1)):
	+
	+ # Again, another reason the leaf-node was not found is
	+ # that it refers to a leaf node which has not yet been
	+ # created. If the path was valid until up to the last
	+ # token, then we sould create a new node with this name.
	+ # -- This is a common scenario. --
	+ # -- This is how all new variables are created. --
	+ # Anyway, we handle that here:
	+
	+ # Create a new leaf node and link it:
	+ new_leaf_name = leaf_ptkns[-1]
	+ new_leaf_name = '/'.join(leaf_ptkns[i_last_ptkn:])
	+ parent_node = last_node
	+ # Is this parent_node an StaticObj? (..or does it inherit from StaticObj?)
	+ if isinstance(parent_node, StaticObj):
	+ parent_node.children.append(StaticObj(new_leaf_name, parent_node))
	+ elif isinstance(parent_node, InstanceObj):
	+ parent_node.children.append(InstanceObjBasic(new_leaf_name, parent_node))
	+ else:
	+ assert(False) # (only 2 types of nodes are possible)
	+ # Now assign the pointer
	+ leaf_node = parent_node.children[-1]
	+
	+
	+ else:
	+
	+ # Otherwise, the user made a mistake in the path.
	+ # Figure out which kind of mistake and print an error.
	+
	+ if (last_node.parent == None) and (leaf_ptkns[i_last_ptkn] == '..'):
	+ #In that case, we tried to back out beyond the root of the tree.
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
	+ ' Broken path in variable:\n'
	+ #' \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
	+ ' \"'+ descr_str + '\"\n'
	+ ' located near '+
	+ ErrorLeader(dbg_loc.infile,
	+ dbg_loc.lineno)+'\n'
	+ ' There are too many \"..\" tokens in the path string.')
	+
	+
	+ else:
	+
	+ #Then the reason is: The string in leaf_ptkns[i_last_ptkn]
	+ #was supposed to be a child of last_node but a child
	+ #of that name was not found.
	+ raise InputError('Error('+g_module_name+'.DescrToCatLeafNodes()):\n'
	+ ' Broken path / Undefined variable:\n'
	+ #' \"'+var_ref.prefix + var_ref.descr_str + var_ref.suffix+'\"\n'
	+ ' \"'+ descr_str + '\"\n'
	+ ' located near '+
	+ ErrorLeader(dbg_loc.infile,
	+ dbg_loc.lineno)+'\n'
	+ ' Undefined: \"'+PtknsToStr(leaf_ptkns)+'\"\n'
	+ ' (Specifically \"'+leaf_ptkns[i_last_ptkn]+
	+ '\" is not a subordinate of \"'+MaxLenStr(last_node.name,'/')+'\")')
	+ #'\n This could be a typo or spelling error.')
	+
	+ return cat_name, cat_node, leaf_node
	+
	+
	+
	+
	+
	+
	+
	+
	+
	+def DescrToVarBinding(descr_str, context_node, dbg_loc):
	+ """ DescrToVarBinding() is identical to LookupVar(), but it has a name
	+ that is harder to remember. See comment for LookupVar() below.
	+
	+ """
	+ cat_name, cat_node, leaf_node = DescrToCatLeafNodes(descr_str,
	+ context_node,
	+ dbg_loc)
	+
	+ if cat_name in cat_node.categories:
	+ category = cat_node.categories[cat_name]
	+ var_bindings = category.bindings
	+ if leaf_node in var_bindings:
	+ var_binding = var_bindings[leaf_node]
	+ else:
	+ raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
	+ ' Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' Bad variable reference: \"'+descr_str+'\". There is\n'
	+ ' There no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
	+ else:
	+ raise InputError('Error('+g_module_name+'.DescrToVarBinding()):\n'
	+ ' Error near '+ErrorLeader(dbg_loc.infile, dbg_loc.lineno)+'\n'
	+ ' Bad variable reference: \"'+descr_str+'\". There is\n'
	+ ' no category named \"'+cat_name+'\" defined for "'+NodeToStr(cat_node)+'\".\n')
	+
	+ return var_binding
	+
	+
	+
	+
	+
	+# Wrappers:
	+
	+def LookupVar(descr_str, context_node, dbg_loc):
	+ """ LookupVar() looks up a string (a variable descriptor, which is the
	+ variable's name, excluding the '$', '@' prefixes and any '{}' brackets.)
	+ This function returns the variable's "VarBinding" (the variable-name:value
	+ pair). This is useful for querying or changing the value of a variable.
	+ Because nearly all variables are local, you must specify the starting
	+ node (ie. the node corresponding to the class in which this class
	+ or variable was referred to). This is typically the global node.
	+
	+ """
	+ return DescrToVarBinding(descr_str, context_node, dbg_loc)
	+
	+
	+
	+
	+def LookupNode(obj_name, starting_node, dbg_loc):
	+ """ LookupNode() parses through a string like
	+ '../ClassA/NestedClassB'
	+ and returns the corresponding node.
	+ Nodes are data types used for representing a class or class instance.
	+ They are also used for storing variables.
	+ 'ClassA/NestedClassB/VariableC'
	+ Because nearly all variables are local, you must specify the starting
	+ node (ie. the node corresponding to the class in which this class
	+ or variable was referred to). This is typically the global node.
	+
	+ """
	+ return StrToNode(obj_name, starting_node, dbg_loc)
	+
	+
	+
	+
	+
	+class SimpleCounter(object):
	+ def __init__(self, n0 = 1, nincr = 1):
	+ self.n = n0 - nincr
	+ self.nincr = nincr
	+
	+ def query(self):
	+ return self.n
	+
	+ def incr(self):
	+ self.n += self.nincr
	+
	+ def __copy__(self): #makes a (deep) copy of the counter in its current state
	+ return SimpleCounter(self.n + self.nincr, self.nincr)
	+
	+
	+
	+
	+class Category(object):
	+ """
	+ Category contains a list of all of the variables which belong
	+ to the same category, as well as some supporting information.
	+
	+ Attributes:
	+
	+ name The name of the category (a string)
	+
	+ bindings An OrderedDict() containing leaf_node:VarBinding
	+ (key:value) pairs. Variables are looked up by their leaf node.
	+ The actual variable name (which simply refers to the leaf node)
	+ and values are both stored in the VarBinding data structure.
	+
	+ counter A counter object like "SimpleCounter". Each time counter.incr()
	+ is invoked it should return a unique string (typically this is
	+ simply a string representing an integer which is incremented).
	+
	+ """
	+
	+ def __init__(self,
	+ name = '',
	+ bindings = None,
	+ counter = None,
	+ manual_assignments = None,
	+ reserved_values = None,
	+ num_user_vars = 0):
	+
	+ self.name = name
	+
	+ if bindings == None:
	+ self.bindings = OrderedDict()
	+ else:
	+ self.bindings = bindings
	+
	+ if counter == None:
	+ self.counter = SimpleCounter(1,1)
	+ else:
	+ self.counter = counter
	+
	+ if manual_assignments == None:
	+ self.manual_assignments = OrderedDict()
	+ else:
	+ self.manual_assignments = manual_assignments
	+
	+ if reserved_values == None:
	+ self.reserved_values = OrderedDict()
	+ else:
	+ self.reserved_values = reserved_values
	+
	+ # The next member is for a feature ("query()") which
	+ # has not yet been implemented. Commenting it out:
	+ #
	+ # num_user_vars This variable keeps track of: how many variables
	+ # belonging to a particular category have been created
	+ # and assigned to values. We restrict this to variables
	+ # which are not automatically generated (like query()
	+ # variables).
	+ # self.num_user_vars = num_user_vars
	+
	+
	+
	+
	+class StaticObj(object):
	+ """ StaticObjs and InstanceObjs:
	+
	+ The state of the system is stored in two different trees:
	+ 1) The static tree:
	+ StaticObj trees are similar "class" definitions in an OOP language.
	+ These trees contains class definitions, and their nested classes,
	+ and instructions for how to create new instances (copies) of this class.
	+ Nodes in this tree are stored using StaticObjs:
	+ 2) The instance tree:
	+ This tree contains classes that have been instantiated, and any sub-
	+ classes (members or attributes) that are instantiated as a result.
	+ This tree is automatically generated by instantiating the root
	+ StaticObj. Nodes in this tree are stored using InstanceObjs.
	+
	+ StaticObjs and InstanceObjs both contain
	+ "commands" (commands which usually involve instructions
	+ for writing templates)
	+ "categories" (local counters used to assign variables. See below.)
	+ "children" (branches in the tree. -Not- OOP class children. See below.)
	+ StaticObjs also contain
	+ "instance_commands"
	+ "instance_categories"
	+ These three members contain information to create a new instance/copy
	+ of this class (how to construct an InstanceObj from an StaticObj).
	+
	+ StaticObj contains the member function Parse() which builds the global static
	+ tree by parsing the contents of a text file supplied by the user.
	+
	+ The external function BuildInstanceTree(), creates the global instance tree
	+ from the global static tree (a tree of StaticObjs).
	+
	+ ----- CLASS MEMBERS OF StaticObj: ----
	+ 0) Name:
	+ Every class (object type) has a name. It is stored in self.name.
	+ To make it easier to distinguish the names of classes from the names of
	+ individual instances of that class, I recommend using a capital letter
	+ for the name of a class type (and lower-case letters for instances).
	+
	+ 1) Commands
	+ Commands are usually instructions for writing templates.
	+ Templates are blocks of ordinary text which contain variables.
	+ (Variables in this program consist of variable names, categories,
	+ and (eventually) bound values (usually generated automatically),
	+ which will be substituted into the template to generate a text file.)
	+ A class can contain multiple templates, each one having a unique name
	+ which also happens to be the name of the file that will be created when
	+ the template is written.
	+ Variants:
	+
	+ self.commands:
	+ Some templates are written immediate after the class is defined
	+ (stored in "self.commands").
	+ Example: The "write_once()" command.
	+
	+ self.instance_commands:
	+ Other templates are written when an instance/copy of the class is created
	+ (stored in "self.instance_commands".
	+ Example: The "write()" command.
	+
	+ 2) Children
	+ self.children:
	+ Class definitions can be defined from within the definition of other
	+ ("parent") classes. These nested classes are referred to as "children".
	+ These sub-classes are not "children" in the OOP sense of the word at
	+ all (they do not have any of the the traits of their "parents").
	+ However in the source code I refer to them as "children" because here
	+ they are implemented as "child" nodes (branches) in the tree-like
	+ data-structure used to store class definitions (the static tree).
	+
	+ 3) Categories
	+ This is a new concept and is difficult to explain.
	+ Recall that each class contains a list of templates containing raw text,
	+ interspersed with variables (whose values will determined later).
	+ In most cases, variables are assigned to integer values which are
	+ automatically generated by incrementing a counter. Simply put,
	+ "categories" are collections of variables which share the same counter.
	+ Within a category, the goal is to assign a unique integer (or other
	+ symbol) to each distinct variable in this category.
	+ To avoid name-clashes, variable names have local "scope".
	+ This scope is the "leaf_token"
	+
	+ Categories can be specific to a particular class (node), and any of the
	+ classes (nodes) which are nested within it, but by default are global.
	+ (This means they "belong" to the global (outermost) node by default.)
	+ All the various categories which are defined within a particular
	+ StaticObj are stored in self.categories.
	+ Static variables (ie. variables with a '@' prefix) are stored this way.
	+
	+ "self.categories"
	+ If a class contains a new category, it means that if any nested
	+ classes defined within that class definition contain (static, '@')
	+ variables whose categories match the category name, their values will
	+ be determined by looking up the couter associated with this category
	+ stored locally (here) in self.categories. All variables belonging
	+ to this category are stored in "self.categories[category_name]".
	+ "self.instance_categories"
	+ Recall that creating a new copy (instance) of a class automatically
	+ creates an InstanceObj in the instance-tree. InstanceObj's have a
	+ ".categories" attribute of their own, the contents of which are
	+ copied from this StaticObj's "self.instance_categories" attribute.
	+ Instantiating a new class also spawns the instantiation of any
	+ sub-classes.
	+ If any of these "instance children" contain variables whose category
	+ names match a category stored in the parent InstanceObj's .categories
	+ dictionary, then their values will be determined by that InstanceObj's
	+ counter for that category name.
	+ 4) Parent:
	+ A link to the parent StaticObj is stored in self.parent.
	+
	+ 5) var_bindings
	+ A list of variable bindings which point to it.
	+ This is useful to keep track of in case this object gets modified
	+ or deleted
	+
	+ """
	+
	+ def __init__(self,
	+ name='',
	+ parent=None):
	+ """
	+ The members/attributes of StaticObj are defined in the comment
	+ for StaticObj above. """
	+
	+ # The following members are shared by both InstanceObj and StaticObj:
	+
	+ self.name = name
	+
	+ self.parent = parent #For traversing the global static template tree
	+
	+ self.children = [] # Nested class definitions.
	+
	+ self.categories=OrderedDict() #<- new variable categories that are only defined
	+ # in the context of this molecule's type definition
	+ self.commands=[] # Commands to carry out (only once)
	+
	+ ##vb##self.var_bindings=[] # List of variables assigned to this object.
	+
	+ self.srcloc_begin = None # Keep track of location in user files
	+ self.srcloc_end = None # (useful for error message reporting)
	+
	+ self.deleted = False # Users can delete static objects?
	+ # (why not?)
	+
	+ # The following members are not shared with InstanceObj:
	+
	+ self.class_parents = [] # classes we inherit traits from (this is
	+ # similar to the parent/child relationship
	+ # in an object-oriented-programming language)
	+
	+ self.namespaces = [] # A list of classes we also look in when searching
	+ # for other static nodes or variables. (similar to
	+ # class_parents, but only used for searches.)
	+
	+ self.instname_refs = {} # <-- used for debugging to insure that
	+ # two instances do not have the same name
	+
	+ self.instance_categories=OrderedDict()#<-new variable categories that are defined
	+ #within the scope of this molecule's instance
	+ self.instance_commands_push=[] #1)process these commands first by adding
	+ # these commands to InstanceObj.commands
	+ # (before you deal with class_parents)
	+ self.instance_commands=[] #2) then add this to InstanceObj.commands
	+ self.instance_commands_pop=[] #3) finally add these commands
	+
	+
	+
	+ def DeleteSelf(self):
	+ self.deleted = True
	+
	+
	+
	+ def IsDeleted(self):
	+ return self.deleted
	+
	+
	+ ##vb##def AddVarBinding(self, var_binding):
	+ ##vb## if self.var_bindings == None:
	+ ##vb## self.var_bindings = [var_binding]
	+ ##vb## else:
	+ ##vb## self.var_bindings.append(var_binding)
	+
	+
	+ def Parse(self, lex):
	+
	+ """ Parse() builds a static tree of StaticObjs by parsing text file.
	+ -The "lex" argument is a file or input stream which has been converted
	+ to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
	+ """
	+
	+ #sys.stdout.write(' -- Parse() invoked --\n')
	+
	+ # Keep track of the location in the users' input files where this
	+ # class object is first defined. (Keep in mind that the user might
	+ # augment their original class definition, adding new content to an
	+ # existing class. In that case self.srcloc_begin will have already
	+ # been assigned. We don't want to overwrite it in that case.)
	+ if self.srcloc_begin == None: # <-- not defined yet?
	+ self.srcloc_begin = lex.GetSrcLoc()
	+
	+ while True:
	+
	+ cmd_token = lex.get_token()
	+
	+ #print('Parse(): token = \"'+cmd_token+'\", '+lex.error_leader())
	+
	+ if cmd_token == lex.eof:
	+ #print('Parse(): EOF encountered\n')
	+ break
	+
	+
	+ if ((cmd_token == 'write') or
	+ (cmd_token == 'write_once') or
	+ (cmd_token == 'create_var') or
	+ (cmd_token == 'create_vars')):
	+ open_paren = lex.get_token()
	+
	+ #print('Parse(): open_paren=\"'+open_paren+'\"')
	+ if open_paren=='{':
	+ # ..then the user neglected to specify the "dest" file-name
	+ # argument. In that case, supply the default, ''.
	+ # (which is shorthand for the standard out in this case)
	+ open_curly = open_paren[0]
	+ open_paren = ''
	+ close_paren = ''
	+ tmpl_filename = ''
	+ srcloc = lex.GetSrcLoc()
	+ else:
	+ tmpl_filename = lex.get_token()
	+ if tmpl_filename == ')':
	+ tmpl_filename = ''
	+ close_paren = ')'
	+ else:
	+ close_paren = lex.get_token()
	+ open_curly = lex.get_token()
	+ srcloc = lex.GetSrcLoc()
	+
	+ if ((cmd_token == 'create_var') or
	+ (cmd_token == 'create_vars')):
	+ tmpl_filename = None
	+ # This means: define the template without attaching
	+ # a file name to it. (IE., don't write the contents
	+ # of what's enclosed in the curly brackets { } to a file.)
	+
	+ if ((open_curly != '{') or
	+ ((open_paren == '') and (close_paren != '')) or
	+ ((open_paren == '(') and (close_paren != ')'))):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error in '+lex.error_leader()+'\n\n'
	+ 'Syntax error at the beginning of the \"'+cmd_token+'\" command.')
	+ if tmpl_filename != None:
	+ tmpl_filename = RemoveOuterQuotes(tmpl_filename, lex.quotes)
	+ # ( The previous line is similar to:
	+ # tmpl_filename = tmpl_filename.strip(lex.quotes) )
	+
	+ tmpl_contents = lex.ReadTemplate()
	+
	+ # Format quirks:
	+ #1) Remove any newlines at the beginning of the first text block
	+ # in tmpl_content.(Sometimes they cause ugly extra blank lines)
	+ assert(len(tmpl_contents) > 0)
	+ if isinstance(tmpl_contents[0], TextBlock):
	+ first_token_strip = tmpl_contents[0].text.lstrip(' ')
	+ if ((len(first_token_strip) > 0) and
	+ (first_token_strip[0] in lex.newline)):
	+ tmpl_contents[0].text = first_token_strip[1:]
	+
	+ #2) Remove any trailing '}' characters, and complain if absent.
	+ # The last token
	+ assert(isinstance(tmpl_contents[-1], TextBlock))
	+ assert(tmpl_contents[-1].text in ['}',''])
	+ if tmpl_contents[-1].text == '}':
	+ del tmpl_contents[-1]
	+ else:
	+ tmpl_begin = None
	+ if isinstance(tmpl_contents[0], TextBlock):
	+ tmpl_begin = tmpl_contents[0].locBeg
	+ elif isinstance(tmpl_contents[0], VarRef):
	+ tmpl_begin = tmpl_contents[0].srcloc
	+ else:
	+ assert(False)
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n\n'
	+ ' Premature end to template.\n'
	+ '(Missing terminator character, usually a \'}\'.) The\n'
	+ 'incomplete template begins near '+ErrorLeader(tmpl_begin.infile, tmpl_begin.lineno)+'\n')
	+ #3) Finally, if there is nothing but whitespace between the
	+ # last newline and the end, then strip that off too.
	+ if isinstance(tmpl_contents[-1], TextBlock):
	+ i = len(tmpl_contents[-1].text)-1
	+ if i >= 0:
	+ while ((i >= 0) and
	+ (tmpl_contents[-1].text[i] in lex.whitespace) and
	+ (tmpl_contents[-1].text[i] not in lex.newline)):
	+ i -= 1
	+ if (tmpl_contents[-1].text[i] in lex.newline):
	+ tmpl_contents[-1].text = tmpl_contents[-1].text[0:i+1]
	+
	+
	+ #sys.stdout.write(' Parse() after ReadTemplate, tokens:\n\n')
	+ #print(tmpl_contents)
	+ #sys.stdout.write('\n----------------\n')
	+
	+
	+ if cmd_token == 'write_once':
	+ # Check for a particular bug:
	+ # Ordinary instance variables (preceded by a '$')
	+ # should never appear in a write_once() statement.
	+ for entry in tmpl_contents:
	+ if (isinstance(entry, VarRef) and
	+ (entry.prefix[0]=='$')):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+ErrorLeader(entry.srcloc.infile,
	+ entry.srcloc.lineno)+'\n'
	+ ' Illegal variable: \"'+entry.prefix+entry.descr_str+entry.suffix+'\"\n'
	+ ' All variables in a \"write_once()\" statement must be statically\n'
	+ ' defined, and hence they must begin with a \'@\' prefix character.\n'
	+ ' (not a \'$\' character).\n'
	+ ' Suggestion: Use the \"write()\" command instead.\n')
	+
	+
	+
	+ if cmd_token == 'write':
	+ commands = self.instance_commands
	+ elif cmd_token == 'write_once':
	+ commands = self.commands
	+ elif ((cmd_token == 'create_var') or
	+ (cmd_token == 'create_vars')):
	+ commands = self.instance_commands
	+ else:
	+ assert(False)
	+
	+ command = WriteFileCommand(tmpl_filename,
	+ tmpl_contents,
	+ srcloc)
	+ commands.append(command)
	+
	+ # end of "if (cmd_token == 'write') or (cmd_token == 'write_once'):"
	+
	+ elif cmd_token == 'delete':
	+
	+ instobj_descr_str = lex.get_token()
	+ instobj_srcloc = lex.GetSrcLoc()
	+ delete_command = DeleteCommand(instobj_srcloc)
	+ mod_command = ModCommand(delete_command,
	+ instobj_descr_str)
	+ self.instance_commands.append(mod_command)
	+
	+ elif cmd_token == 'using':
	+
	+ namespacecom_str = lex.get_token()
	+ if namespacecom_str != 'namespace':
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' The \"'+cmd_token+'\" command must be followed by the \"namespace\" keyword.')
	+ namespace_str = lex.get_token()
	+
	+ stnode = StrToNode(namespace_str,
	+ self,
	+ lex.GetSrcLoc())
	+
	+ self.namespaces.append(stnode)
	+
	+ elif cmd_token == 'category':
	+
	+ cat_name = lex.get_token()
	+
	+ cat_count_start = 1
	+ cat_count_incr = 1
	+
	+ open_paren = lex.get_token()
	+ if (open_paren == '('):
	+ token = lex.get_token()
	+ if token == ',':
	+ token = lex.get_token()
	+ if token != ')':
	+ # Interpret token as an integer, float, or string
	+ try:
	+ cat_count_start = int(token)
	+ except ValueError:
	+ try:
	+ cat_count_start = float(token)
	+ except ValueError:
	+ cat_count_start = RemoveOuterQuotes(token, '\'\"')
	+ token = lex.get_token()
	+ if token == ',':
	+ token = lex.get_token()
	+ if token != ')':
	+ # Interpret token as an integer,float,or string
	+ try:
	+ cat_count_incr = int(token)
	+ except ValueError:
	+ try:
	+ cat_count_incr = float(token)
	+ except ValueError:
	+ cat_count_incr = RemoveOuterQuotes(token, '\'\"')
	+ token = lex.get_token()
	+ if token != ')':
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+cmd_token+' '+cat_name+'...\" has too many arguments,\n'
	+ ' or lacks a close-paren \')\'.\n')
	+ else:
	+ lex.push_token(open_paren)
	+
	+ if (isinstance(cat_count_start, basestring) or
	+ isinstance(cat_count_incr, basestring)):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+cmd_token+' '+cat_name+'('+
	+ str(cat_count_start)+','+
	+ str(cat_count_incr)+')\"\n'
	+ ' Only numeric counters are currently supported.\n')
	+
	+ # check for really stupid and unlikely errors:
	+ if type(cat_count_start) is not type(cat_count_incr):
	+ if ((isinstance(cat_count_start, int) or
	+ isinstance(cat_count_start, float))
	+ and
	+ (isinstance(cat_count_incr, int) or
	+ isinstance(cat_count_incr, float))):
	+ cat_count_start = float(cat_count_start)
	+ cat_count_incr = float(cat_count_incr)
	+ else:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' Problem with \"'+cmd_token+'\" command.\n')
	+
	+ prefix = cat_name[0]
	+ cat_name = cat_name[1:]
	+ # Add this category to the list.
	+ if prefix == '@':
	+ self.categories[cat_name] = Category(cat_name)
	+ self.categories[cat_name].counter=SimpleCounter(cat_count_start,
	+ cat_count_incr)
	+ elif prefix == '$':
	+ self.instance_categories[cat_name] = Category(cat_name)
	+ self.instance_categories[cat_name].counter=SimpleCounter(cat_count_start,
	+ cat_count_incr)
	+ else:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' category name = \"'+cat_name+'\" lacks a \'$\' or \'&\' prefix.\n'
	+ ' This one-character prefix indicates whether the variables in this\n'
	+ ' new category will be static or dynamics variables\n')
	+
	+
	+
	+ elif (cmd_token == '}') or (cmd_token == ''):
	+ # a '}' character means we have reached the end of our scope.
	+ # Stop parsing and let the caller deal with the remaining text.
	+ # (And a '' means we reached the end of the file... I think.)
	+ break
	+
	+
	+ #elif (cmd_token == 'include'):
	+ # "include filename" loads a file (adds it to the file stack)
	+ # The "TtreeShlex" class (from which "lex" inherits) handles
	+ # "include" statements (ie. "source" statements) automatically.
	+
	+ else:
	+ # Otherwise, 'cmd_token' is not a command at all.
	+ # Instead it's the name of an object which needs to be
	+ # defined or instantiated.
	+ # First, let's figure out which.
	+
	+ # (small detail: The "class" keyword is optional
	+ # and can be skipped.)
	+ if cmd_token == 'class':
	+ object_name = lex.get_token()
	+ else:
	+ object_name = cmd_token
	+
	+ next_symbol = lex.get_token()
	+ #print('Parse(): next_token=\"'+next_symbol+'\"')
	+
	+ class_parents = []
	+
	+ if next_symbol == 'inherits':
	+
	+ # Then read in the list of classes which are parents of
	+ # of this class. (Multiple inheritance is allowed.)
	+ # (We don't yet check to insure that these are valid class
	+ # names. We'll do this later in LookupStaticRefs().)
	+
	+ syntax_err_inherits = False
	+
	+ while True:
	+ next_symbol = lex.get_token()
	+ if ((next_symbol == '{') or
	+ (next_symbol == lex.eof)):
	+ break
	+ elif (next_symbol == '='):
	+ syntax_err_inherits = True
	+ break
	+ else:
	+ class_parents.append(StrToNode(next_symbol,
	+ self,
	+ lex.GetSrcLoc()))
	+ if len(class_parents) == 0:
	+ syntax_err_inherits = True
	+
	+ if syntax_err_inherits:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"inherits\" should be followed by one or more class names.\n')
	+
	+
	+ if next_symbol == '{':
	+ child_name = object_name
	+
	+ # Check to see if this class has already been defined.
	+ # (IE. check if it present in the list of children.)
	+ # If the name (child_name) matches another class (child),
	+ # then the contents of the new class will be appended to
	+ # the old. This way, class definitions can be augmented
	+ # later. (This is the way "namespaces" work in C++.)
	+ child = None
	+ for child in self.children:
	+ if child.name == child_name:
	+ break
	+ # If found, we refer to it as "child".
	+ # If not, then we create a new StaticObj named "child".
	+ if (child == None) or (child.name != child_name):
	+ child = StaticObj(child_name, self)
	+ self.children.append(child)
	+ assert(child in self.children)
	+ # Either way we invoke child.Parse(), to
	+ # add contents (class commands) to child.
	+ child.Parse(lex)
	+ child.class_parents += class_parents
	+
	+
	+
	+ elif next_symbol == '=':
	+ next_symbol = lex.get_token()
	+ if next_symbol == 'new':
	+ base_name = object_name
	+ base_srcloc = lex.GetSrcLoc()
	+ if base_name.find('/') != -1:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+ErrorLeader(base_srcloc.infile,
	+ base_srcloc.lineno)+'\n'
	+ ' (You can not instantiate some other class\'s members.)\n'
	+ ' Invalid instance name: \"'+base_name+'\"\n')
	+
	+ elif base_name in self.instname_refs:
	+ ref_srcloc = self.instname_refs[base_name]
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Duplicate class/array \"'+base_name+'\"\n'
	+ ' This occurs near:\n'
	+ ' '+ErrorLeader(ref_srcloc.infile,
	+ ref_srcloc.lineno)+'\n'
	+ ' and also near:\n'
	+ ' '+ErrorLeader(base_srcloc.infile,
	+ base_srcloc.lineno)+'\n')
	+ else:
	+ self.instname_refs[base_name] = base_srcloc
	+
	+ # If the statobj_str token contains a ']' character
	+ # then this means the user wants us to make multiple
	+ # copies of this template. The number of copies
	+ # to instantiate is enclosed in the [] characters
	+ # (Example wat = new Water[3000] creates
	+ # 3000 instantiations of the Water template
	+ # named wat[1], wat[2], wat[3], ... wat[3000]).
	+
	+ # Note: Here '[' and ']' have a special meaning.
	+ # So lex.get_token() should not treat them as
	+ # ordinary word characters. To prevent this:
	+ orig_wordterminators = lex.wordterminators
	+ lex.wordterminators += '[],'
	+
	+ class_name_str = lex.get_token()
	+ if ((class_name_str == lex.eof) or
	+ (class_name_str == '}')):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ 'Class ends prematurely. (Incomplete \"new\" statement.)')
	+
	+ assert(len(class_name_str) > 0)
	+
	+ if (class_name_str[0] == '['):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' new'+class_name_str+'\n'
	+ 'Bracketed number should be preceeded by a class name.')
	+ class_names = []
	+ weights = []
	+ if class_name_str == 'random':
	+ class_names, weights = self._ParseRandom(lex)
	+ tmp_token = lex.get_token()
	+ if len(tmp_token)>0:
	+ if tmp_token[0]=='.':
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+tmp_token+'\" should not follow random()\n'
	+ '\n'
	+ ' Coordinate transformations and other commands (such as \"'+tmp_token+'\")\n'
	+ ' should appear after each class name inside the random() statement,\n'
	+ ' not after it. For example, do not use:\n'
	+ ' \"lipids=new random([DPPC,DLPC],[0.5,0.5]).move(0,0,23.6)\"\n'
	+ ' Use this instead:\n'
	+ ' \"lipids=new random([DPPC.move(0,0,23.6),DLPC.move(0,0,23.6)],[0.5,0.5])\"\n')
	+ lex.push_token(tmp_token)
	+ else:
	+ class_name, class_suffix, class_suffix_srcloc = \
	+ self._ProcessClassName(class_name_str, lex)
	+
	+ array_size = []
	+ array_suffixes = []
	+ array_srclocs = []
	+
	+ # A general "new" statement could look like this:
	+ # "m = new Mol.scale(3) [2].trans(0,4.5,0).rotate(30,0,0,1)
	+ # [3].trans(0,0,4.5)"
	+ # So far we have processed "m = new Mol.scale(3)".
	+ # Now, we need to deal with:
	+ # "[2].trans(0,4.5,0).rotate(30,0,0,1) [3].trans(0,0,4.5)"
	+ while True:
	+ new_token = lex.get_token()
	+ #if ((new_token == '') or (new_token == lex.eof)):
	+ # break
	+ if new_token == '[':
	+ number_str = lex.get_token()
	+ close_bracket = lex.get_token()
	+ if ((not str.isdigit(number_str)) or
	+ (close_bracket != ']')):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error in new statement near '+lex.error_leader()+'\n'
	+ ' A \'[\' character should be followed by a number and a \']\' character.')
	+ array_size.append(int(number_str))
	+ suffix = lex.GetParenExpr()
	+ if ((suffix == '') or
	+ (suffix == lex.eof)):
	+ array_suffixes.append('')
	+ array_srclocs.append(base_srcloc)
	+ break
	+ if suffix[0] == '.':
	+ array_suffixes.append(suffix)
	+ array_srclocs.append(lex.GetSrcLoc())
	+ else:
	+ array_suffixes.append('')
	+ array_srclocs.append(base_srcloc)
	+ lex.push_token(suffix)
	+ if suffix != '[':
	+ break
	+ else:
	+ lex.push_token(new_token)
	+ break
	+ srcloc_final = lex.GetSrcLoc()
	+
	+ lex.wordterminators = orig_wordterminators
	+
	+ assert(len(array_size) == len(array_suffixes))
	+
	+ # If the user wants us to instantiate a
	+ # multidimensional array of class instances
	+ # then we must loop through this multidimensional
	+ # array and create a new instance for each entry.
	+ # For example fill a 3 dimensional volume
	+ # with 1000 water molecules
	+ # Example 1:
	+ # solvent = new Water [10][10][10]
	+ # (The coordinates must be read separately.)
	+ # In this example array_size = [10,10,10]
	+ # array_suffixes = ['','','']
	+ # Example 2:
	+ # solvent = new Water.transcm(0,0,0)
	+ # [10].trans(0,0,4)
	+ # [10].trans(0,4,0).rot(45,0,0,1)
	+ # [10].trans(4,0,0)
	+ # (This command generates a 10x10x10 lattice
	+ # simple cubic lattice of regularly spaced
	+ # water molecules pointing the same direction.)
	+ # In this example array_size = [10,10,10]
	+ # and
	+ # class_suffix = 'transcm(0,0,0)'
	+ # and
	+ # array_suffixes = ['trans(0,0,4)',
	+ # 'trans(0,4,0).rot(45,0,0,1)',
	+ # 'trans(4,0,0)']
	+ # Note that tree ignores the "trans()"
	+ # commands, it stores them so that inherited
	+ # classes can attempt to process them.
	+
	+
	+ D = len(array_size)
	+ if D > 0:
	+ digits = [0 for d in range(0, D)]
	+ table_filled = False
	+ pushed_commands = []
	+ while (not table_filled):
	+ instance_name = base_name
	+ for d in range(0, D):
	+ i = digits[d]
	+ instance_name += '['+str(i)+']'
	+
	+ # Does the user want us to select
	+ # a class at random?
	+ if len(class_names) > 0:
	+ class_name_str = RandomSelect(class_names,
	+ weights)
	+ class_name, class_suffix, class_suffix_srcloc= \
	+ self._ProcessClassName(class_name_str, lex)
	+
	+ if class_suffix != '':
	+ class_suffix_command = \
	+ PushRightCommand(class_suffix.lstrip('.'),
	+ class_suffix_srcloc)
	+ self.instance_commands.append(class_suffix_command)
	+ command = \
	+ InstantiateCommand(instance_name,
	+ ClassReference(class_name,
	+ base_srcloc),
	+ base_srcloc)
	+ self.instance_commands.append(command)
	+
	+ if class_suffix != '':
	+ command = \
	+ PopRightCommand(class_suffix_command,
	+ srcloc_final)
	+ self.instance_commands.append(command)
	+
	+
	+ # Now go to the next entry in the table.
	+ # The indices of this table are similar to
	+ # a D-digit integer. We increment this d-digit number now.
	+ d_carry = D-1
	+ while True:
	+ digits[d_carry] += 1
	+ if digits[d_carry] >= array_size[d_carry]:
	+ digits[d_carry] = 0
	+ if array_suffixes[d_carry] != '':
	+ for i in range(0, array_size[d_carry]-1):
	+ partner = pushed_commands.pop()
	+ command = PopRightCommand(partner,
	+ srcloc_final)
	+ self.instance_commands.append(command)
	+ d_carry -= 1
	+ else:
	+ if array_suffixes[d_carry] != '':
	+ command = PushRightCommand(array_suffixes[d_carry].lstrip('.'),
	+ array_srclocs[d_carry])
	+ pushed_commands.append(command)
	+ self.instance_commands.append(command)
	+ break
	+ if d_carry < 0:
	+ table_filled = True
	+ break
	+
	+
	+ pass
	+
	+
	+ else:
	+ if len(class_names) > 0:
	+ class_name_str = RandomSelect(class_names,
	+ weights)
	+ class_name, class_suffix, class_suffix_srcloc= \
	+ self._ProcessClassName(class_name_str, lex)
	+ if class_suffix != '':
	+ class_suffix_command = \
	+ PushRightCommand(class_suffix.lstrip('.'),
	+ class_suffix_srcloc)
	+ self.instance_commands.append(class_suffix_command)
	+ command = \
	+ InstantiateCommand(base_name,
	+ ClassReference(class_name,
	+ base_srcloc),
	+ base_srcloc)
	+ self.instance_commands.append(command)
	+
	+ if class_suffix != '':
	+ command = \
	+ PopRightCommand(class_suffix_command,
	+ srcloc_final)
	+ self.instance_commands.append(command)
	+
	+ else:
	+
	+ # Now check for commands using this syntax:
	+ #
	+ # "MolNew = MolOld.rot(45,1,0,0).scale(100.0)"
	+ # /\|\ /\|\ `-----------.------------'
	+ # \| \| \|
	+ # child_name parent_name optional suffix
	+
	+ child_name = object_name
	+ parent_name_str = next_symbol
	+
	+ child = StaticObj(child_name, self)
	+
	+ parent_name, suffix, suffix_srcloc = \
	+ self._ProcessClassName(parent_name_str, lex)
	+
	+ child.class_parents.append(StrToNode(parent_name,
	+ self,
	+ lex.GetSrcLoc()))
	+
	+ if suffix != '':
	+ # Assume the command is a StackableCommand. (This
	+ # way it will enclose the commands of the parents.)
	+ # Stackable commands come in (Push...Pop) pairs.
	+ push_command = PushLeftCommand(suffix,
	+ suffix_srcloc)
	+ pop_command = PopLeftCommand(push_command,
	+ suffix_srcloc)
	+ push_mod_command = ModCommand(push_command, './')
	+ pop_mod_command = ModCommand(pop_command, './')
	+ child.instance_commands_push.append(push_mod_command)
	+ child.instance_commands_pop.insert(0,pop_mod_command)
	+
	+ sys.stderr.write('child.instance_commands_push = '+str(child.instance_commands_push)+'\n')
	+
	+ sys.stderr.write('child.instance_commands_pop = '+str(child.instance_commands_pop)+'\n')
	+
	+ # Check to see if this class has already been defined.
	+ # (IE. check if it present in the list of children.)
	+ for i in range(0, len(self.children)):
	+ if self.children[i].name == child_name:
	+ if self.children[i].IsDeleted():
	+ del self.children[i]
	+ else:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' The name \"'+child_name+'\" is already in use.')
	+
	+ self.children.append(child)
	+
	+
	+
	+ else:
	+
	+ # Otherwise hopefully this is a post-instance command
	+ # (a command applied to a class which has been instantiated)
	+ # In that case, the object_name would be followed by
	+ # a dot and a function-call containing a '(' paren (which
	+ # would have ended up stored in the next_symbol variable).
	+
	+ open_paren_encountered = False
	+ if (next_symbol == '('):
	+ open_paren_encountered = True
	+ lex.push_token(next_symbol) #put '(' back in the stream
	+
	+ i_dot = object_name.rfind('.')
	+ i_slash = object_name.rfind('/')
	+ dot_encountered = ((i_dot != -1) and
	+ ((i_slash == -1) or (i_slash < i_dot)))
	+
	+ if (open_paren_encountered and dot_encountered and
	+ (object_name[:1] != '[')):
	+
	+ obj_descr_str, suffix, suffix_srcloc = \
	+ self._ExtractSuffix(object_name, lex)
	+
	+ path_tokens = obj_descr_str.split('/')
	+ i_last_ptkn, staticobj = FollowPath(path_tokens,
	+ self,
	+ lex.GetSrcLoc())
	+ instobj_descr_str = './'+'/'.join(path_tokens[i_last_ptkn:])
	+
	+ # I still support the "object_name.delete()" syntax for
	+ # backwards compatibility. (However newer input files
	+ # use this equivalent syntax: "delete object_name")
	+ if suffix == 'delete()':
	+ delete_command = DeleteCommand(suffix_srcloc)
	+ mod_command = ModCommand(delete_command,
	+ instobj_descr_str)
	+ staticobj.instance_commands.append(mod_command)
	+ else:
	+ push_command = PushLeftCommand(suffix,
	+ suffix_srcloc,
	+ '.')
	+ pop_command = PopLeftCommand(push_command,
	+ suffix_srcloc,
	+ '.')
	+ push_mod_command = ModCommand(push_command,
	+ instobj_descr_str)
	+ pop_mod_command = ModCommand(pop_command,
	+ instobj_descr_str)
	+ if instobj_descr_str != './':
	+ sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
	+ staticobj.name+'.instance_commands\n')
	+ staticobj.instance_commands.append(push_mod_command)
	+ staticobj.instance_commands.append(pop_mod_command)
	+ else:
	+ sys.stderr.write('DEBUG: Adding '+str(push_command)+' to '+
	+ staticobj.name+'.instance_commands_push\n')
	+ # CONTINUEHERE: should I make these PushRight commands and
	+ # append them in the opposite order?
	+ # If so I also have to worry about the case above.
	+ staticobj.instance_commands_push.append(push_mod_command)
	+ staticobj.instance_commands_pop.insert(0,pop_mod_command)
	+
	+ else:
	+ # Otherwise, the cmd_token is not any of these:
	+ # "write", "write_once", "create_vars"
	+ # "delete", or "category".
	+ # ... and it is ALSO not any of these:
	+ # the name of a class (StaticObj), or
	+ # the name of an instance (InstanceObj)
	+ # followed by either a '.' or "= new"
	+ #
	+ # In that case, it is a syntax error:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Syntax error at or before '+lex.error_leader()+'\n'
	+ ' \"'+object_name+' '+next_symbol+'\".')
	+
	+ # Keep track of the location in the user's input files
	+ # where the definition of this object ends.
	+ self.srcloc_end = lex.GetSrcLoc()
	+
	+
	+
	+
	+
	+ def LookupStaticRefs(self):
	+ """ Whenever the user requests to instantiate a new copy of a class,
	+ the name of that class is stored in self.instance_commands.
	+ This name is stored as a string. After all of the classes have been
	+ defined, then we go back through the tree and replace these names
	+ with pointers to actual StaticObjs which correspond to those classes.
	+ (This was deferred until all of the classes have been defined so
	+ that users can refer to classes that they will define later on.)
	+
	+ """
	+
	+ # Now do the same for any children which
	+ # are created during instantiation:
	+ for command in self.instance_commands:
	+ # Does this command create/instantiate a new copy of a class?
	+ if isinstance(command, InstantiateCommand):
	+ # If so, figure out which statobj is referred to by statobj_str.
	+ assert(isinstance(command.class_ref.statobj_str, basestring))
	+ command.class_ref.statobj = StrToNode(command.class_ref.statobj_str,
	+ self,
	+ command.class_ref.srcloc)
	+
	+ # Now recursively resolve StaticObj pointers for the "children"
	+ # (in this case, "children" refers to classes whose definitions
	+ # are nested within this one).
	+ for child in self.children:
	+ child.LookupStaticRefs()
	+
	+
	+
	+
	+ def _ExtractSuffix(self, class_name_str, lex):
	+ """
	+
	+ This ugly function helps process "new" commands such as:
	+ mola = new ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)
	+ This function expects a string,
	+ (such as "ForceFieldA/../MoleculeA.move(30,0,0).rot(45,0,0,1)")
	+ It extracts the class name "ForceFieldA/../MoleculeA"
	+ and suffix "move(30,0,0).rot(45,0,0,1)"
	+ """
	+ # Dots in class names can appear for 2 reasons:
	+ # 1) as part of a path like "../" describing the location
	+ # where this class was defined relative to the caller.
	+ # In that case it will be preceeded or followed by
	+ # either another dot '.', or a slash '/'
	+ # 2) as part of a "suffix" which appears after the name
	+ # containing instructions which modify how to
	+ # instantiate that class.
	+ # Case 1 is handled elsewhere. Case 2 is handled here.
	+ i_dot = 0
	+ while i_dot < len(class_name_str):
	+
	+ i_dot = class_name_str.find('.', i_dot)
	+
	+ if i_dot == -1:
	+ break
	+ # Is the '.' character followed by another '.', as in ".."?
	+ # If so, it's part of a path such as "../Parent/Mol', (if
	+ # so, it's not what we're looking for, so keep searching)
	+ if i_dot < len(class_name_str)-1:
	+ if class_name_str[i_dot+1] == '.':
	+ i_dot += 1
	+ #otherwise, check to see if it is followed by a '/'?
	+ elif class_name_str[i_dot+1] != '/':
	+ # if not, then it must be part of a function name
	+ break;
	+
	+ class_suffix = ''
	+ class_name = class_name_str
	+ class_suffix_srcloc = None
	+
	+ if ((i_dot != -1) and
	+ (i_dot < len(class_name_str))):
	+ class_suffix = class_name_str[i_dot:]
	+ class_name = class_name_str[:i_dot]
	+ if class_name_str[-1] != ')':
	+ # If it does not already contains the parenthesis?
	+ class_suffix += lex.GetParenExpr()
	+ class_suffix_srcloc = lex.GetSrcLoc()
	+ #sys.stderr.write(' splitting class name into class_name.suffix\n'
	+ # ' class_name=\"'+class_name+'\"\n'
	+ # ' suffix=\"'+class_suffix+'\"\n')
	+
	+ return class_name, class_suffix.lstrip('.'), class_suffix_srcloc
	+
	+
	+
	+
	+ def _ProcessClassName(self, class_name_str, lex):
	+ """
	+
	+ This function does some additional
	+ processing (occasionaly inserting "..." before class_name).
	+ """
	+
	+ class_name, class_suffix, class_suffix_srcloc = \
	+ self._ExtractSuffix(class_name_str, lex)
	+
	+ # ---- ellipsis hack ----
	+ # (Note-to-self 2012-4-15)
	+ # Most users expect ttree.py to behave like a
	+ # standard programming language: If the class they are
	+ # instantiating was not defined in this specific
	+ # location, they expect ttree.py to search for
	+ # it outwards, first in the parent's environment,
	+ # and then in the parent's parent's environment,
	+ # and so on, until the object is found.
	+ # For example, most users expect this to work:
	+ # class A{
	+ # <definition_of_a_goes_here...>
	+ # }
	+ # class B{
	+ # a = new A
	+ # }
	+ # Notice in the example above we did not have to specify where "A"
	+ # was defined, because it is defined in the parent's
	+ # environment (ie. immediately outside B's environment).
	+ #
	+ # One can obtain the equivalent behavior in ttree.py
	+ # using ellipsis syntax: "a = new .../A" symbol.
	+ # The ellipsis ".../" tells ttree.py to search upwards
	+ # for the object to the right of it ("A")
	+ # In order to make ttree.py behave the way
	+ # most users are expecting, we artificially insert a
	+ # ".../" before the class name here. (Later on, the
	+ # code that processes the ".../" symbol will take
	+ # care of finding A.)
	+
	+ if (len(class_name)>0) and (class_name[0] not in ('.','/','*','?')):
	+ class_name = '.../' + class_name
	+
	+ return class_name, class_suffix, class_suffix_srcloc
	+
	+
	+
	+
	+
	+ def _ParseRandom(self, lex):
	+ bracket1 = lex.get_token()
	+ bracket2 = lex.get_token()
	+ if ((bracket1 != '(') and (bracket1 != '[')):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ 'Expected a \"([\" following '+class_name+'.')
	+ class_names = []
	+ token = ''
	+ prev_token = '['
	+ while True:
	+ token = lex.get_token()
	+ if (token == '('):
	+ lex.push_token(token)
	+ token = lex.GetParenExpr()
	+ if (prev_token not in (',','[','(')):
	+ assert(len(class_names) > 0)
	+ class_names[-1] = prev_token + token
	+ prev_token = prev_token + token
	+ else:
	+ class_names.append(token)
	+ prev_token = token
	+ else:
	+ if ((token == ']') or
	+ (token == lex.eof) or
	+ (token == '}') or
	+ ((token in lex.wordterminators) and
	+ (token != ','))):
	+ if (prev_token in (',','[','(')):
	+ class_names.append('')
	+ break
	+ if token != ',':
	+ class_names.append(token)
	+ elif (prev_token in (',','[','(')):
	+ class_names.append('')
	+ prev_token = token
	+
	+
	+ token_comma = lex.get_token()
	+ bracket1 = lex.get_token()
	+ if ((token != ']') or
	+ (token_comma != ',') or
	+ (bracket1 != '[')):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ 'Expected a list of class names enclosed in [] brackets, followed by\n'
	+ 'a comma, and then a list of probabilities also enclosed in [] brackets.\n'
	+ '(A random-seed following another comma is optional.)')
	+
	+ weights = []
	+ while True:
	+ token = lex.get_token()
	+ if ((token == ']') or
	+ (token == lex.eof) or
	+ (token == '}') or
	+ ((token in lex.wordterminators) and
	+ (token != ','))):
	+ break
	+ if token != ',':
	+ try:
	+ weight = float(token)
	+ except ValueError:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+token+'\"\n'
	+ 'Expected a list of numbers enclosed in [] brackets.')
	+ if (weight < 0.0):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' Negative numbers are not allowed in \"random(\" argument list.\n')
	+ weights.append(weight)
	+
	+ bracket2 = lex.get_token()
	+ if ((token != ']') or
	+ (bracket2 not in (')',','))):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ 'Expected a \")\" or a \",\" following the list of numeric weights.')
	+
	+ if len(class_names) != len(weights):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ 'Unequal number of entries in object list and probability list.\n')
	+
	+ tot_weight = sum(weights)
	+ if (tot_weight <= 0.0):
	+ if (weight < 0.0):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' The numbers in the \"random(\" argument list can not all be zero.\n')
	+ for i in range(0,len(weights)):
	+ weights[i] /= tot_weight
	+
	+
	+ if bracket2 == ',':
	+ try:
	+ token = lex.get_token()
	+ seed = int(token)
	+ random.seed(seed)
	+ except ValueError:
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+token+'\"\n'
	+ 'Expected an integer (a seed) following the list of weights.')
	+ bracket2 = lex.get_token()
	+ if (bracket2 != ')'):
	+ raise InputError('Error('+g_module_name+'.StaticObj.Parse()):\n'
	+ ' Error near '+lex.error_leader()+'\n'
	+ ' \"'+token+'\"\n'
	+ 'Expected a \")\".')
	+ else:
	+ random.seed()
	+
	+
	+ return (class_names, weights)
	+
	+
	+ def BuildCommandList(self, command_list):
	+ """
	+ Search the commands in the tree and make a linear list of commands
	+ in the order they should be carried out.
	+
	+ """
	+
	+ if self.IsDeleted():
	+ return
	+
	+ # Add a special note to the list of commands to indicate which object
	+ # the commands refer to. (This might be useful one day.)
	+ # Later we can loop through this command list and still be able to tell
	+ # whether or not we are within the scope of a particular class or instance
	+ # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
	+ command_list.append(ScopeBegin(self, self.srcloc_begin))
	+
	+ # We want to append commands to the command_list in the same order
	+ # that these commands appear in the user's input files.
	+
	+ # Unfortunately the commands may be interspersed with the creation of
	+ # new StaticObjs which have their own commands which we have to explore
	+ # recursively.
	+ # Fortunately each child (StaticObj) has a srcloc_begin member, so we
	+ # can infer the correct order of all the commands belonging to the
	+ # children and correctly insert them into the correct place in between
	+ # the commands of the parent.
	+
	+ srcloc2command_or_child = {}
	+
	+ for command in self.commands:
	+ srcloc2command_or_child[command.srcloc] = command
	+
	+ for child in self.children:
	+ srcloc = child.srcloc_begin
	+ # special case: Some children do not have a srcloc because
	+ # they were generated automatically. These children should
	+ # not have any commands either so we can ignore them.
	+ if srcloc != None:
	+ srcloc2command_or_child[srcloc] = child
	+ else:
	+ assert(len(child.commands) == 0)
	+
	+ for srcloc in sorted(srcloc2command_or_child.keys()):
	+ entry = srcloc2command_or_child[srcloc]
	+ if isinstance(entry, StaticObj):
	+ child = entry
	+ child_commands = []
	+ child.BuildCommandList(child_commands)
	+ command_list += child_commands
	+ else:
	+ command_list.append(entry)
	+
	+ command_list.append(ScopeEnd(self, self.srcloc_end))
	+
	+
	+
	+
	+ def __str__(self):
	+ out_str = self.name
	+ if len(self.children) > 0:
	+ out_str += '('
	+ for i in range(0,len(self.children)):
	+ if i+1 < len(self.children):
	+ out_str += str(self.children[i])+', '
	+ else:
	+ out_str += str(self.children[i])+')'
	+ return out_str
	+
	+
	+
	+
	+
	+
	+def RandomSelect(entries, weights):
	+ """ Return an entry from a list at random using
	+ a (normalized) list of probabilities. """
	+ assert(len(entries) == len(weights))
	+ x = random.random()
	+ i = 0
	+ tot_probability = 0.0
	+ while i < len(weights)-1:
	+ tot_probability += weights[i]
	+ if x <= tot_probability:
	+ break
	+ i += 1
	+ return entries[i]
	+
	+
	+
	+
	+class InstanceObjBasic(object):
	+ """ A simplified version of InstanceObj.
	+ See the documentation/comments for InstanceObj for more details.
	+ (Leaf nodes (variables) are typically stored as InstanceObjBasic objects
	+ More general, non-leaf nodes are stored using InstanceObj objects.)
	+
	+ """
	+
	+ def __init__(self,
	+ name = '',
	+ parent = None):
	+ self.parent = parent # the environment/object which created this object
	+ # Example:
	+ # Suppose this "molecule" is an amino acid monomer
	+ # belonging to a protein. The "parent" refers to
	+ # the InstanceObj for the protein. ".parent" is
	+ # useful for traversing the global instance tree.
	+ # (use InstanceObj.statobj.parent for
	+ # traversing the global static tree)
	+
	+ self.name = name # A string uniquely identifying this object in
	+ # in it's "parent" environment.
	+ # (It is always the same for every instance
	+ # of the parent object. It would save memory to
	+ # get rid of this member. Andrew 2012/9/13)
	+
	+ ##vb##self.var_bindings=None # List of variables assigned to this object
	+ ##vb## # or None (None takes up less space than an
	+ ##vb## # empty list.)
	+
	+
	+ ##vb##def AddVarBinding(self, var_binding):
	+ ##vb## if self.var_bindings == None:
	+ ##vb## self.var_bindings = [var_binding]
	+ ##vb## else:
	+ ##vb## self.var_bindings.append(var_binding)
	+
	+
	+ def Dealloc(self):
	+ pass
	+ ##vb##if self.var_bindings == None:
	+ ##vb## return
	+ ##vb##N = len(self.var_bindings)-1
	+ ##vb##for i in range(0,len(self.var_bindings)):
	+ ##vb## vb = self.var_bindings[N-i]
	+ ##vb## cat = vb.category
	+ ##vb## assert(self in cat.bindings)
	+ ##vb## del cat.bindings[self]
	+ ##vb## del self.var_bindings[N-i]
	+ ##vb##self.var_bindings = None
	+
	+
	+ def DeleteSelf(self):
	+ self.Dealloc()
	+ self.parent = self # This condition (normally never true)
	+ # flags the node as "deleted". (Nodes are never
	+ # actually deleted, just flagged.)
	+ # I used to have a separate boolean member variable
	+ # which was set True when deleted, but I started
	+ # eliminated unnecessary data members to save space.
	+
	+ def IsDeleted(self):
	+ return (self.parent == self)
	+
	+
	+
	+class InstanceObj(InstanceObjBasic):
	+ """ InstanceObjs are used to store nodes in the global
	+ "instance tree", the tree of all classes (molecules) which have
	+ been instantiated. Recall that whenever a class is instantiated,
	+ it's members will be instantiated as well. Since these
	+ members can also be classes, this relationship is hierarchical,
	+ and can be represented as a tree.
	+ "InstanceObjs" are the data type used to store the nodes in that tree."""
	+
	+ def __init__(self,
	+ name = '',
	+ parent = None):
	+
	+ InstanceObjBasic.__init__(self, name, parent)
	+
	+ self.statobj = None # The statobj node refered to by this instance
	+ self.children = [] # A list of statobjs corresponding to
	+ # constituent parts (members) of the
	+ # current class instance.
	+ # The typical example is to consider the
	+ # multiple amino acids (child-molecules)
	+ # which must be created in order to create a
	+ # new protein (instance) to which they belong
	+ # (which would be "self" in this example)
	+
	+ self.categories = OrderedDict() # This member stores the same data as the
	+ # Instance variables (ie. variables
	+ # with a '$' prefix) are stored in a
	+ # category belonging to node.categories
	+ # where "node" is of type InstanceObj.
	+ # (There is a long explanation of
	+ # "categories" in the comments
	+ # of class StaticObj.)
	+
	+ # always equal self.statobj.categories.
	+ # It may seem redundant to make a
	+ # new member to store the same data,
	+ # but I do it because then the two
	+ # types of trees (StaticObjs, InstanceObjs) have
	+ # the same member names (although different
	+ # connectivity). This way I can write
	+ # simple functions (eg FindCatNode())
	+ # which can traverse through either
	+ # type of tree.
	+
	+ self.commands = [] # An ordered list of commands that should be carried out
	+ # during instantiation
	+
	+ self.commands_push = [] # Stackable commands to carry out during instantiation
	+ self.commands_pop = [] # Stackable commands to carry out during instantiation
	+
	+
	+ self.srcloc_begin = None # Keep track of location in user files
	+ self.srcloc_end = None # (useful for error message reporting)
	+
	+
	+
	+
	+ def LookupMultiDescrStr(self,
	+ multi_descr_str,
	+ srcloc,
	+ null_list_warning=False,
	+ null_list_error=False):
	+ """
	+ Post-Instance (PI) modifiers/commands are commands which modify
	+ an instance of a class after it has already been instantiated.
	+
	+ Simple Example:
	+
	+ class A {
	+ ...
	+ }
	+ class B {
	+ a = new A.command_1()
	+ a.command_2()
	+ }
	+
	+ In the example above "command_2()" is a ModCommand, and
	+ "a" is the multi_descr_str (string describing the correspond InstanceObj).
	+ The "command_2()" command will be retroactively pushed onto the
	+ list of commands to execute once "a" is instantiated.
	+ (This is somewhat counter-intuitive.)
	+
	+ When array brackets [] and wildcards are used, a single ModCommand
	+ can modify many different instances, for example suppose:
	+
	+ a = new A [2][5][3]
	+
	+ then "a[1][2][*].command_3()" is equivalent to
	+
	+ a[0][2][0].command_3()
	+ a[0][2][1].command_3()
	+ a[0][2][2].command_3()
	+
	+ In this example "a[1][2][*]" is the multi_descr_str
	+
	+ "a[][3][].command_4()" is equivalent to
	+
	+ a[0][3][0].command_4()
	+ a[0][3][1].command_4()
	+ a[1][3][0].command_4()
	+ a[1][3][1].command_4()
	+
	+ In this function, we interpret strings like "a" and "a[][3][]"
	+ in the examples above, and figure out which InstanceObjs they refer to,
	+ and push the corresponding command into that InstanceObjs instance
	+ command stack retroactively.
	+
	+ In addition to [*], you can use [a-b] and [a:b] syntax. For example:
	+ "a[0][1-2][0-1].command_3()" and
	+ "a[0][1:3][0:2].command_3()" are both equivalent to:
	+
	+ a[0][1][0].command_3()
	+ a[0][1][1].command_3()
	+ a[0][2][0].command_3()
	+ a[0][2][1].command_3()
	+
	+ """
	+
	+ pattern_str = multi_descr_str
	+
	+ # Suppose pattern_str = 'a[1][][3]/b[*][2]'
	+ # We want to split this string into a list of string fragments
	+ # which omits the '*' characters: [ 'a[', '][3]/b', '][2]' ]
	+ # However, we only want to do this when * is enclosed in [].
	+ pattern_fragments = []
	+ ranges_ab = []
	+ i_close_prev = 0
	+ i_close = 0
	+ i_open = 0
	+ while True:
	+ i_open = pattern_str.find('[', i_open+1)
	+ if i_open == -1:
	+ pattern_fragments.append(pattern_str[i_close_prev:])
	+ break
	+ else:
	+ i_close = pattern_str.find(']', i_open+1)
	+ if i_close == -1:
	+ pattern_fragments.append(pattern_str[i_close_prev:])
	+ break
	+
	+ # If there is a '*' or a ':' character between
	+ # the [] brackets, then split the string at '['
	+ # (at i_open) and resume reading again at ']'
	+ # (at i_close) (and create a new entry in the
	+ # pattern_fragments[] and ranges_ab[] lists)
	+ wildcard_here = True
	+ range_ab = [0,-1]
	+ for j in range(i_open+1, i_close):
	+ if ((pattern_str[j] == ':') or
	+ ((pattern_str[j] == '-') and (j > i_open+1)) or
	+ (pattern_str[j] == '*')):
	+ i_wildcard = len(pattern_fragments)
	+ range_a_str = pattern_str[i_open+1 : j]
	+ range_b_str = pattern_str[j+1 : i_close]
	+ if (range_a_str != ''):
	+ if str.isdigit(range_a_str):
	+ range_ab[0] = int(range_a_str)
	+ else:
	+ raise InputError('Error near '+
	+ ErrorLeader(srcloc.infile,
	+ srcloc.lineno)+'\n'
	+ ' Expected colon-separated integers.\n')
	+ if (range_b_str != ''):
	+ if str.isdigit(range_b_str):
	+ range_ab[1] = int(range_b_str)
	+ # special case: When [a-b] type syntax is
	+ # used, it selects from a to b inclusive.
	+ # (IE. b is not a strict upper bound.)
	+ if pattern_str[j] == '-':
	+ range_ab[1] += 1
	+ else:
	+ raise InputError('Error near '+
	+ ErrorLeader(srcloc.infile,
	+ srcloc.lineno)+'\n'
	+ ' Expected colon-separated integers.\n')
	+ break
	+ elif j == i_close-1:
	+ wildcard_here = False
	+
	+ if wildcard_here:
	+ pattern_fragments.append(pattern_str[i_close_prev:i_open+1])
	+ ranges_ab.append(range_ab)
	+ i_close_prev = i_close
	+
	+ assert(len(pattern_fragments)-1==len(ranges_ab))
	+ # Now figure out which InstanceObj or InstanceObjs correspond to
	+ # the name or set of names suggested by the multi_descr_str,
	+ # (after wildcard characters have been substituted with integers).
	+
	+ instobj_list = []
	+ if len(pattern_fragments) == 1:
	+ # commenting out:
	+ # instobj_list.append(StrToNode(pattern_str, self, srcloc))
	+ #
	+ # Line above will print an error message if the node is not found.
	+ # However sometimes we don't want this. Use this code instead:
	+ path_tokens = pattern_str.split('/')
	+ i_last_ptkn, instobj = FollowPath(path_tokens,
	+ self,
	+ srcloc)
	+ # If found add to instobj_list
	+ if ((i_last_ptkn == len(path_tokens))
	+ and (not instobj.IsDeleted())): # (make sure not "deleted")
	+ instobj_list.append(instobj)
	+ else:
	+ # num_counters equals the number of bracket-enclosed wildcards
	+ num_counters= len(pattern_fragments)-1
	+ multi_counters = [ranges_ab[i][0] for i in range(0, num_counters)]
	+ all_matches_found = False
	+ d_carry = 0
	+ while d_carry < num_counters:
	+
	+ # Find the next InstanceObj in the set of InstanceObjs which
	+ # satisfy the wild-card pattern in pattern_fragments.
	+
	+ while d_carry < num_counters:
	+
	+ candidate_descr_str = ''.join([pattern_fragments[i] +
	+ str(multi_counters[i])
	+ for i in range(0,num_counters)] \
	+ + \
	+ [pattern_fragments[num_counters]])
	+
	+ #sys.stderr.write('DEBUG: /'+self.name+
	+ # '.LookupMultiDescrStr()\n'
	+ # ' looking up \"'+
	+ # candidate_descr_str+'\"\n')
	+
	+ path_tokens = candidate_descr_str.split('/')
	+ i_last_ptkn, instobj = FollowPath(path_tokens,
	+ self,
	+ srcloc)
	+
	+ # If there is an InstanceObj with that name,
	+ # then add it to the list of InstanceObjs to
	+ # which we will apply this modifier function,
	+ # and increment the counters
	+
	+ # If found (and if the counter is within the range)...
	+ if ((i_last_ptkn == len(path_tokens)) and
	+ ((ranges_ab[d_carry][1] == -1) or
	+ (multi_counters[d_carry]<ranges_ab[d_carry][1]))):
	+ # (make sure it has not yet been "deleted")
	+ if (not instobj.IsDeleted()):
	+ instobj_list.append(instobj)
	+ d_carry = 0
	+ multi_counters[0] += 1
	+ #sys.stderr.write('DEBUG: InstanceObj found.\n')
	+ break
	+
	+
	+ # If there is no InstanceObj with that name,
	+ # then perhaps it is because we have incremented
	+ # the counter too high. If there are multiple
	+ # counters, increment the next most significant
	+ # counter, and reset this counter to 0.
	+ # Keep looking
	+ # (We only do this if the user neglected to explicitly
	+ # specify an upper bound --> ranges_ab[d_carry[1]==-1)
	+ elif ((ranges_ab[d_carry][1] == -1) or
	+ (multi_counters[d_carry]>=ranges_ab[d_carry][1])):
	+ #sys.stderr.write('DEBUG: InstanceObj not found.\n')
	+ multi_counters[d_carry] = ranges_ab[d_carry][0]
	+ d_carry += 1
	+ if d_carry >= num_counters:
	+ break
	+ multi_counters[d_carry] += 1
	+ else:
	+ # Object was not found but we keep going. Skip
	+ # to the next entry in the multi-dimensional list.
	+ d_carry = 0
	+ multi_counters[0] += 1
	+ break
	+
	+ if (null_list_warning and (len(instobj_list) == 0)):
	+ sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
	+ ' Potential problem near '+
	+ ErrorLeader(srcloc.infile,
	+ srcloc.lineno)+'\n'
	+ ' No objects (yet) matching name \"'+pattern_str+'\".\n')
	+ if (null_list_error and
	+ (len(instobj_list) == 0)):
	+ if len(pattern_fragments) == 1:
	+ raise InputError('Error('+g_module_name+'.LookupMultiDescrStr()):\n'
	+ ' Syntax error near '+
	+ ErrorLeader(srcloc.infile,
	+ srcloc.lineno)+'\n'
	+ ' No objects matching name \"'+pattern_str+'\".')
	+ else:
	+ sys.stderr.write('WARNING('+g_module_name+'.LookupMultiDescrStr()):\n'
	+ ' Potential problem near '+
	+ ErrorLeader(srcloc.infile,
	+ srcloc.lineno)+'\n'
	+ ' No objects (yet) matching name \"'+pattern_str+'\".\n')
	+
	+
	+ return instobj_list
	+
	+
	+
	+
	+
	+ def __str__(self):
	+ if len(self.children) > 0:
	+ out_str = self.name + '('
	+ for i in range(0,len(self.children)):
	+ if i+1 < len(self.children):
	+ out_str += str(self.children[i])+', '
	+ else:
	+ out_str += str(self.children[i])+')'
	+ else:
	+ out_str = self.name
	+
	+ return out_str
	+
	+
	+
	+ def Dealloc(self):
	+ InstanceObjBasic.Dealloc(self)
	+ # Trying to remove pointers and variables.
	+ # Hope I'm doing it correctly
	+ #sys.stderr.write(self.name+'.Dealloc() invoked.\n')
	+ N = len(self.commands)-1
	+ for i in range(0, len(self.commands)):
	+ del self.commands[N-i]
	+ N = len(self.children)-1
	+ for i in range(0, len(self.children)):
	+ child = self.children[N-i]
	+ child.Dealloc()
	+ del self.children[N-i]
	+
	+
	+
	+ #def __del__(self):
	+ # sys.stderr.write(self.name+'.__del__() invoked.\n')
	+
	+
	+ def DeleteSelf(self):
	+ # Modification: Don't get rid of pointers to yourself. Knowing which
	+ # objects you instantiated and destroyed might be useful
	+ # in case you want to apply multiple delete [*] commands
	+ # Commenting out:
	+ #assert(parent != None)
	+ #i = 0
	+ #while i < len(parent.children):
	+ # if command.instobj == parent.children[i]:
	+ # del parent.children[i]
	+ # else:
	+ # i += 1
	+ self.Dealloc()
	+ InstanceObjBasic.DeleteSelf(self)
	+
	+
	+
	+
	+ def BuildInstanceTree(self,
	+ statobj,
	+ class_parents_in_use):
	+ """
	+ This takes care of the details of copying relevant data from an StaticObj
	+ into a newly-created InstanceObj. It allocates space for and performs
	+ a deep-copy of any instance variables (and new instance categories), but
	+ it performs a shallow copy of everything else (template text, etc..).
	+ This is done recursively for every child that this class instantiates.
	+
	+ """
	+
	+ if self.IsDeleted():
	+ return
	+
	+ #sys.stderr.write(' DEBUG: '+self.name+
	+ # '.BuildInstanceTree('+statobj.name+')\n')
	+
	+ #instance_refs = {}
	+ # Keep track of which line in the file (and which file) we were
	+ # in when we began parsing the class which defines this instance,
	+ # as well as when we stopped parsing.
	+ # (Don't do this if you are recusively searching class_parents because
	+ # in that case you would be overwritting .statobj with with the parent.)
	+ if len(class_parents_in_use) == 0:
	+ self.statobj = statobj
	+ self.srcloc_begin = statobj.srcloc_begin
	+ self.srcloc_end = statobj.srcloc_end
	+
	+ # Make copies of the class_parents' StaticObj data.
	+
	+ # First deal with the "self.instance_commands_push"
	+ # These commands should be carried out before any of the commands
	+ # in "self.instance_commands".
	+ for command in statobj.instance_commands_push:
	+ self.ProcessCommand(command)
	+
	+ # Then deal with class parents
	+ for class_parent in statobj.class_parents:
	+ # Avoid the "Diamond of Death" multiple inheritance problem
	+ if class_parent not in class_parents_in_use:
	+ sys.stderr.write(' DEBUG: '+self.name+'.class_parent = '+
	+ class_parent.name+'\n')
	+ self.BuildInstanceTree(class_parent,
	+ class_parents_in_use)
	+ class_parents_in_use.add(class_parent)
	+
	+ # Now, deal with the data in THIS object and its children
	+ assert((self.commands != None) and (self.categories != None))
	+
	+ # "instance_categories" contains a list of new "categories" (ie new
	+ # types of variables) to create whenever this class is instantiated.
	+ # (This is used whenever we create a local counter variable: Suppose we
	+ # want to count the residues within a particular protein, when there
	+ # are multiple copies of the same protein in the simulation.)
	+ for cat_name, cat in statobj.instance_categories.items():
	+ assert(len(cat.bindings) == 0)
	+ self.categories[cat_name] = Category(cat_name)
	+ self.categories[cat_name].counter = cat.counter.__copy__()
	+ # Note: Later on we will generate leaf nodes corresponding to
	+ # variables, and put references to them in this category.
	+
	+ # Deal with the "instance_commands",
	+ for command in statobj.instance_commands:
	+ self.ProcessCommand(command)
	+
	+
	+ # Finally deal with the "self.instance_commands_pop"
	+ # These commands should be carried out after all of the commands
	+ # in "self.instance_commands".
	+ for command in statobj.instance_commands_pop:
	+ self.ProcessCommand(command)
	+
	+
	+
	+
	+ def ProcessCommand(self, command):
	+
	+ if isinstance(command, ModCommand):
	+ sys.stderr.write(' processing command \"'+str(command)+'\"\n')
	+ mod_command = command
	+ instobj_list = self.LookupMultiDescrStr(mod_command.multi_descr_str,
	+ mod_command.command.srcloc)
	+ if len(instobj_list) == 0:
	+ if isinstance(mod_command.command, DeleteCommand):
	+ # It's possible that some nodes we want to delete have
	+ # not yet been created yet. Deal with these later.
	+ # (See InvokeAllDeletes().)
	+ self.commands.append(mod_command.__copy__())
	+ else:
	+ raise InputError('Error('+g_module_name+'.ProcessCommand()):\n'
	+ ' Syntax error at or before '+
	+ ErrorLeader(mod_command.command.srcloc.infile,
	+ mod_command.command.srcloc.lineno)+'\n'
	+ ' No objects matching name \"'+
	+ mod_command.multi_descr_str+'\"\n'
	+ ' (If the object is an array, include brackets. Eg. \"molecules[][][*]\")')
	+ else:
	+ for instobj in instobj_list:
	+ if isinstance(mod_command.command, DeleteCommand):
	+ # We need the instance tree to be fully defined after
	+ # this function is called, so carry out the deletion now
	+ instobj.DeleteSelf()
	+ else:
	+ command = mod_command.command.__copy__()
	+ self.ProcessContextNodes(command)
	+ if isinstance(command, PushCommand):
	+ instobj.commands_push.append(command)
	+ elif isinstance(mod_command.command, PopCommand):
	+ instobj.commands_pop.insert(0, command)
	+ else:
	+ # I don't know if any other types commands will ever
	+ # occur but I handle them below, just in case...
	+ assert(not isinstance(command, InstantiateCommand))
	+ instobj.commands.append(command.__copy__())
	+
	+ return
	+
	+ # Not needed:
	+ #if isinstance(command, DeleteCommand):
	+ # self.DeleteSelf()
	+ # return # (Note: we do not append this command to self.commands)
	+
	+ # Otherwise:
	+ command = command.__copy__()
	+ self.ProcessContextNodes(command)
	+ if isinstance(command, InstantiateCommand):
	+ sys.stderr.write(' processing command \"'+str(command)+'\"\n')
	+ self.commands.append(command) # <- useful later to keep track of the
	+ # order that children were created
	+
	+ child = InstanceObj(command.name, self)
	+ if command.class_ref.statobj_str == '':
	+ child.DeleteSelf()
	+ # Why? This if-then check handles the case when the user
	+ # wants to create an array of molecules with random vacancies.
	+ # When this happens, some of the instance commands will
	+ # contain instructions to create a copy of a molecule with
	+ # an empty molecule-type-string (class_ref.statobj_str).
	+ # Counter-intuitively, ...
	+ # ...we DO want to create something here so that the user can
	+ # safely loop over the array without generating an error.
	+ # (Such as to delete elements, or move the remaining
	+ # members in the array.) We just want to mark it as
	+ # 'deleted'. (That's what "DeleteSelf()" does.)
	+ else:
	+ # This is the heart of "BuildInstanceTree()"
	+ # (which implements object composition)
	+ new_class_parents_in_use = set([])
	+ child.BuildInstanceTree(command.class_ref.statobj,
	+ new_class_parents_in_use)
	+ self.children.append(child)
	+ else:
	+ # Otherwise, we don't know what this command is yet.
	+ # Append it to the list of commands and process it/ignore it later.
	+ self.commands.append(command)
	+
	+
	+ def ProcessContextNodes(self, command):
	+ if hasattr(command, 'context_node'):
	+ # Lookup any nodes pointers to instobjs
	+ if command.context_node != None:
	+ if type(command.context_node) is str:
	+ command.context_node = StrToNode(command.context_node,
	+ self,
	+ command.srcloc)
	+ # (Otherwise, just leave it as None)
	+
	+
	+
	+ def BuildCommandList(self, command_list):
	+ """
	+ Search the commands in the tree and make a linear list of commands
	+ in the order they should be carried out.
	+
	+ """
	+
	+ if self.IsDeleted():
	+ return
	+
	+ if (len(self.commands) == 0):
	+ # To save memory don't generate any commands
	+ # for trivial (leaf) nodes
	+ assert(len(self.children) == 0)
	+ return
	+
	+ # Add a special note to the list of commands to indicate which object
	+ # the commands refer to. (This might be useful one day.)
	+ # Later we can loop through this command list and still be able to tell
	+ # whether or not we are within the scope of a particular class or instance
	+ # (by seeing if we are between a "ScopeBegin" and "ScopeEnd" pair).
	+
	+ command_list.append(ScopeBegin(self, self.srcloc_begin))
	+ # Note:
	+ # The previous version looped over all commands in this node, and then
	+ # recursively invoke BuildCommandList() on all the children of this node
	+ # We don't do that anymore because it does not take into account the
	+ # order that various child objects were created/instantiated
	+ # which potentially could occur in-between other commands. Instead,
	+ # now we loop through the command_list and recursively visit child
	+ # nodes only when we encounter them in the command list.
	+
	+ for command in self.commands_push:
	+ assert(isinstance(command, InstantiateCommand) == False)
	+ command_list.append(command)
	+
	+ i_child = 0
	+ for command in self.commands:
	+ if isinstance(command, InstantiateCommand):
	+ child = self.children[i_child]
	+ child.BuildCommandList(command_list)
	+ i_child += 1
	+ else:
	+ command_list.append(command)
	+
	+ for command in self.commands_pop:
	+ assert(isinstance(command, InstantiateCommand) == False)
	+ command_list.append(command)
	+
	+ command_list.append(ScopeEnd(self, self.srcloc_begin))
	+
	+
	+
	+def AssignVarPtrs(context_node, search_instance_commands = False):
	+ """
	+ Now scan through all the variables within the templates defined
	+ for this context_node (either static or dynamic depending on var_filter).
	+ Each reference to a variable in the template has a descriptor which
	+ indicates the variable's type, and in which molecule it is defined (ie
	+ where it is located in the molecule instance tree or type definition tree).
	+ (See comments for "class VarNPtr(object):" above for details.)
	+ Also check to see the nodes in the tree that are refered to by the
	+ descriptor exist, and, if so, assign pointers to these nodes.
	+ If not, then (in some cases), create new node whose names match the
	+ variable descriptor names (and assign pointers to them).
	+ Also figure out the category node and name which specify the type of
	+ variable. These three pieces of information
	+ This node (it's name and location in the tree) essentially identifies the
	+ variable, (like a variable name) but it does not store anything.
	+ Also: Eventually we want to assign a value to each variable.
	+ This same variable (node) may appear multiple times in diffent templates.
	+ So we also create a place to store this variable's value, and also assign
	+ (two-way) pointers from the VarRef in the template, to this storage area
	+ so that later on when we write out the contents of the template to a file,
	+ we can substitute this variable with it's value.
	+ """
	+
	+ #sys.stdout.write('AssignVarPtrs() invoked on node: \"'+NodeToStr(context_node)+'\"\n')
	+
	+ if search_instance_commands:
	+ assert(isinstance(context_node, StaticObj))
	+ commands = context_node.instance_commands
	+ else:
	+ # Note: Leaf nodes contain no commands, so skip them
	+ if (not hasattr(context_node, 'commands')):
	+ return
	+ # Otherwise process their commands
	+ commands = context_node.commands
	+
	+ for command in commands:
	+ if isinstance(command, WriteFileCommand):
	+
	+ for var_ref in command.tmpl_list:
	+ # Process the VarRef entries in the tmpl_list,
	+ # (and check they have the correct prefix: either '$' or '@')
	+ # Ignore other entries (for example, ignore TextBlocks).
	+
	+ if (isinstance(var_ref, VarRef) and
	+ ((isinstance(context_node, StaticObj) and (var_ref.prefix[0] == '@')) or
	+ (isinstance(context_node, InstanceObjBasic) and (var_ref.prefix[0] == '$')))):
	+
	+ var_ref.nptr.cat_name, var_ref.nptr.cat_node, var_ref.nptr.leaf_node = \
	+ DescrToCatLeafNodes(var_ref.descr_str,
	+ context_node,
	+ var_ref.srcloc,
	+ True)
	+
	+ categories = var_ref.nptr.cat_node.categories
	+
	+ # "categories" is a dictionary storing "Category" objects
	+ # indexed by category names.
	+
	+ # Note to self: Always use the ".categories" member,
	+ # (never the ".instance_categories" member.
	+ # ".instance_categories" are only used temporarilly before
	+ # we instantiate, ie. before we build the tree of InstanceObjs.)
	+
	+
	+ category = categories[var_ref.nptr.cat_name]
	+ # "category" is a Category object containing a
	+ # dictionary of VarBinding objects, and an internal counter.
	+
	+ var_bindings = category.bindings
	+ # "var_bindings" is a dictionary storing "VarBinding"
	+ # objects, indexed by leaf nodes. Each leaf node
	+ # corresponds to a unique variable in this category.
	+
	+ # --- Now update "var_bindings" ---
	+
	+ # Search for the "VarBinding" object that
	+ # corresponds to this leaf node.
	+ # If not found, then create one.
	+
	+ if var_ref.nptr.leaf_node in var_bindings:
	+ var_binding = var_bindings[var_ref.nptr.leaf_node]
	+ # "var_binding" stores the information for a variable,
	+ # including pointers to all of the places the variable
	+ # is rerefenced, the variable's (full) name, and value.
	+ #
	+ # Keep track of all the places that varible is
	+ # referenced by updating the ".refs" member
	+ var_binding.refs.append(var_ref)
	+ else:
	+ # Not found, so we create a new binding.
	+ var_binding = VarBinding()
	+
	+ # var_binding.refs contains a list of all the places
	+ # this variable is referenced. Start with this var_ref:
	+ var_binding.refs = [var_ref]
	+
	+ # keep track of the cat_node, cat_name, leaf_node:
	+ var_binding.nptr = var_ref.nptr
	+
	+ # "var_binding.full_name" stores a unique string like
	+ # '@/atom:Water/H' or '$/atom:water[1423]/H2',
	+ # which contains the full path for the category and leaf
	+ # nodes, and uniquely identifies this variable globally.
	+ # Thus these strings correspond uniquely (ie. in a
	+ # one-to-one fashion) with the nodes they represent.
	+
	+
	+ var_binding.full_name = var_ref.prefix[0] + \
	+ CanonicalDescrStr(var_ref.nptr.cat_name,
	+ var_ref.nptr.cat_node,
	+ var_ref.nptr.leaf_node,
	+ var_ref.srcloc)
	+ # (These names can always be generated later when needed
	+ # but it doesn't hurt to keep track of it here too.)
	+
	+
	+ # Now add this binding to the other
	+ # bindings in this category:
	+ var_bindings[var_ref.nptr.leaf_node] = var_binding
	+
	+ ##vb## var_ref.nptr.leaf_node.AddVarBinding(var_binding)
	+
	+ var_binding.category = category
	+
	+ # It's convenient to add a pointer in the opposite direction
	+ # so that later if we find the var_ref, we can find its
	+ # binding and visa-versa. (Ie. two-way pointers)
	+ var_ref.binding = var_binding
	+
	+ assert(var_ref.nptr.leaf_node in var_bindings)
	+
	+
	+
	+ # Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
	+ for child in context_node.children:
	+ AssignVarPtrs(child, search_instance_commands)
	+
	+
	+
	+
	+
	+def AssignVarOrderByFile(context_node, search_instance_commands=False):
	+ """
	+ For each category in context_node, and each variable in that category,
	+ set the order of each variable equal to the position of that variable
	+ in the user's input file.
	+
	+ """
	+
	+ if search_instance_commands:
	+ assert(isinstance(context_node, StaticObj))
	+ commands = context_node.instance_commands_push + \
	+ context_node.instance_commands + \
	+ context_node.instance_commands_pop
	+ else:
	+ commands = context_node.commands
	+ for command in commands:
	+ if isinstance(command, WriteFileCommand):
	+ tmpl_list = command.tmpl_list
	+ for var_ref in tmpl_list:
	+ if isinstance(var_ref, VarRef):
	+ if (((var_ref.prefix == '@') and
	+ isinstance(context_node, StaticObj)) or
	+ ((var_ref.prefix == '$') and
	+ isinstance(context_node, InstanceObjBasic))):
	+ #if ((var_ref.prefix == '@') or
	+ # (not search_instance_commands)):
	+ if ((var_ref.binding.order == None) or
	+ (var_ref.binding.order > var_ref.srcloc.order)):
	+ var_ref.binding.order = var_ref.srcloc.order
	+
	+ for child in context_node.children:
	+ AssignVarOrderByFile(child, search_instance_commands)
	+
	+
	+
	+
	+def AssignVarOrderByCommand(command_list, prefix_filter):
	+ """
	+ For each category in context_node, and each variable in that category,
	+ set the order of each variable according to the position of the
	+ write(), write_once(), or other command that created it.
	+ Only variables with the correct prefix ('$' or '@') are affected.
	+
	+ """
	+ count = 0
	+ for command in command_list:
	+ if isinstance(command, WriteFileCommand):
	+ tmpl_list = command.tmpl_list
	+ for var_ref in tmpl_list:
	+ if isinstance(var_ref, VarRef):
	+ if var_ref.prefix in prefix_filter:
	+ if ((var_ref.binding.order == None) or
	+ (var_ref.binding.order > count)):
	+ var_ref.binding.order = count
	+
	+
	+
	+
	+
	+
	+def AutoAssignVals(cat_node,
	+ sort_variables,
	+ reserved_values = None,
	+ ignore_prior_values = False):
	+ """
	+ This function automatically assigns all the variables
	+ belonging to all the categories in cat_node.categories.
	+ Each category has its own internal counter. For every variable in that
	+ category, query the counter (which usually returns an integer),
	+ and assign the variable to it. Exceptions can be made if the integer
	+ is reserved by some other variable, or if it has been already assigned.
	+ Afterwards, we recursively search the child nodes recursively
	+ (in a depth-first-search order).
	+
	+ sort_variables: Sorting the variables according to their "binding.order"
	+ counters is optional.
	+
	+ """
	+
	+ if (not hasattr(cat_node, 'categories')):
	+ # (sometimes leaf nodes lack a 'categories' member, to save memory)
	+ return
	+
	+ # Search the tree in a depth-first-search manner.
	+ # For each node, examine the "categories" associated with that node
	+ # (ie the list of variables whose counters lie within that node's scope).
	+ for cat_name, cat in cat_node.categories.items():
	+
	+ # Loop through all the variables in this category.
	+
	+ if sort_variables:
	+
	+ # Sort the list of variables according to var_binding.order
	+
	+ # First, print a progress indicator (this could be slow)
	+ prefix = '$'
	+ # Is this parent_node an StaticObj? (..or inherit from StaticObj?)
	+ if isinstance(cat_node, StaticObj):
	+ prefix = '@'
	+ sys.stderr.write(' sorting variables in category: '+prefix+
	+ CanonicalCatName(cat_name, cat_node)+':\n')
	+
	+ var_bind_iter = iter(sorted(cat.bindings.items(),
	+ key=operator.itemgetter(1)))
	+ else:
	+ # Just iterate through them in the order that they were added
	+ # to the category list. (This happens to be the same order as
	+ # we found it earlier when searching the tree.)
	+ var_bind_iter = iter(cat.bindings.items())
	+
	+
	+ for leaf_node,var_binding in var_bind_iter:
	+
	+ if ((var_binding.value == None) or ignore_prior_values):
	+
	+ if var_binding.nptr.leaf_node.name[:9] == '__query__':
	+ # -- THE "COUNT" HACK --
	+ # '__query__...' variables are not really variables.
	+ # They are a mechanism to allow the user to query the
	+ # category counter without incrementing it.
	+ var_binding.value = str(cat.counter.query())
	+
	+ elif HasWildCard(var_binding.full_name):
	+ # -- The wildcard hack ---
	+ # Variables containing * or ? characters in their names
	+ # are not allowed. These are not variables, but patterns
	+ # to match with other variables. Represent them by the
	+ # (full-path-expanded) string containing the * or ?.
	+ var_binding.value = var_binding.full_name
	+
	+ else:
	+
	+ if (not var_binding.nptr.leaf_node.IsDeleted()):
	+
	+ # For each (regular) variable, query this category's counter
	+ # (convert it to a string), and see if it is already in use
	+ # (in this category). If not, then set this variable's value
	+ # to the counter's value. Either way, increment the counter.
	+ while True:
	+ cat.counter.incr()
	+ value = str(cat.counter.query())
	+ if ((reserved_values == None) or
	+ ((cat, value) not in reserved_values)):
	+ break
	+
	+ var_binding.value = value
	+
	+ # Recursively invoke AssignVarValues() on all child nodes
	+ for child in cat_node.children:
	+ AutoAssignVals(child,
	+ sort_variables,
	+ reserved_values,
	+ ignore_prior_values)
	+
	+
	+
	+
	+
	+
	+
	+
	+def InvokeAllDeletes(node,
	+ null_list_warning=False,
	+ null_list_error=True):
	+ """ This is a short simple function to carry out any remaining delete
	+ statements which have not yet been processed. """
	+
	+ i_child = 0
	+ i = 0
	+ while i < len(node.commands):
	+ command = node.commands[i]
	+ if isinstance(command, ModCommand):
	+ mod_command = command
	+ if isinstance(mod_command.command, DeleteCommand):
	+ instobj_list = node.LookupMultiDescrStr(mod_command.multi_descr_str,
	+ mod_command.command.srcloc,
	+ null_list_warning,
	+ null_list_error)
	+ for instobj in instobj_list:
	+ instobj.DeleteSelf()
	+ del node.commands[i]
	+ else:
	+ assert(False)
	+ elif isinstance(command, DeleteCommand):
	+ node.DeleteSelf()
	+ del node.commands[i]
	+ elif isinstance(command, InstantiateCommand):
	+ child = node.children[i_child]
	+ InvokeAllDeletes(child,
	+ null_list_warning,
	+ null_list_error)
	+ i_child += 1
	+ i += 1
	+ else:
	+ i += 1
	+
	+
	+
	+# Did the user ask us to reformat the output string?
	+# This information is encoded in the variable's suffix.
	+def ExtractFormattingCommands(suffix):
	+ if (len(suffix) <= 1):
	+ return None, None
	+ if suffix[-1] == '}': # Get rid of any trailing '}' characters
	+ suffix = suffix[:-1]
	+ if suffix[-1] != ')': # Format functions are always followed by parens
	+ return None, None
	+ else:
	+ idot = suffix.find('.') # Format functions usually preceeded by '.'
	+ ioparen = suffix.find('(')
	+ icparen = suffix.find(')')
	+ format_fname = suffix[idot+1:ioparen]
	+ args = suffix[ioparen+1:icparen]
	+ args = args.split(',')
	+ for i in range(0, len(args)):
	+ args[i] = RemoveOuterQuotes(args[i].strip(), '\"\'')
	+ return format_fname, args
	+
	+
	+
	+
	+def Render(tmpl_list, substitute_vars=True):
	+ """
	+ This function converts a TextBlock,VarRef list into a string.
	+ It is invoked by WriteTemplatesValue() in order to print
	+ out the templates stored at each node of the tree.
	+
	+ """
	+
	+ out_str_list = []
	+ i = 0
	+ while i < len(tmpl_list):
	+ entry = tmpl_list[i]
	+ if isinstance(entry, VarRef):
	+ var_ref = entry
	+ var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
	+ #if var_ref.nptr.leaf_node not in var_bindings:
	+ #assert(var_ref.nptr.leaf_node in var_bindings)
	+ if var_ref.nptr.leaf_node.IsDeleted():
	+ raise InputError('Error near '+
	+ ErrorLeader(var_ref.srcloc.infile,
	+ var_ref.srcloc.lineno)+'\n'
	+ ' The variable you referred to does not exist:\n'
	+ ' '+var_ref.prefix+var_ref.descr_str+var_ref.suffix+'\n'
	+ ' (You probably deleted it or something it belonged to earlier.)\n')
	+ else:
	+ if substitute_vars:
	+ value = var_bindings[var_ref.nptr.leaf_node].value
	+ format_fname, args = ExtractFormattingCommands(var_ref.suffix)
	+ if format_fname == 'ljust':
	+ if len(args) == 1:
	+ value = value.ljust(int(args[0]))
	+ else:
	+ value = value.ljust(int(args[0]), args[1])
	+ elif format_fname == 'rjust':
	+ if len(args) == 1:
	+ value = value.rjust(int(args[0]))
	+ else:
	+ value = value.rjust(int(args[0]), args[1])
	+ out_str_list.append(value)
	+
	+ else:
	+ out_str_list.append(var_ref.prefix +
	+ SafelyEncodeString(var_bindings[var_ref.nptr.leaf_node].full_name[1:]) +
	+ var_ref.suffix)
	+
	+ else:
	+ assert(isinstance(entry, TextBlock))
	+ out_str_list.append(entry.text)
	+ i += 1
	+
	+ return ''.join(out_str_list)
	+
	+
	+
	+
	+
	+
	+def MergeWriteCommands(command_list):
	+ """ Write commands are typically to the same file.
	+ We can improve performance by appending all of
	+ commands that write to the same file together before
	+ carrying out the write commands.
	+
	+ """
	+ file_templates = defaultdict(list)
	+ for command in command_list:
	+ if isinstance(command, WriteFileCommand):
	+ if command.file_name != None:
	+ file_templates[command.file_name] += \
	+ command.tmpl_list
	+
	+ return file_templates
	+
	+
	+
	+def WriteTemplatesValue(file_templates):
	+ """ Carry out the write() and write_once() commands (which
	+ write out the contents of the templates contain inside them).
	+
	+ """
	+ for file_name, tmpl_list in file_templates.items():
	+ if file_name == '':
	+ out_file = sys.stdout
	+ else:
	+ out_file = open(file_name, 'a')
	+
	+ out_file.write(Render(tmpl_list, substitute_vars=True))
	+ if file_name != '':
	+ out_file.close()
	+
	+ # Alternate (old method):
	+ #for command in command_list:
	+ # if isinstance(command, WriteFileCommand):
	+ # if command.file_name != None:
	+ # if command.file_name == '':
	+ # out_file = sys.stdout
	+ # else:
	+ # out_file = open(command.file_name, 'a')
	+ #
	+ # out_file.write(Render(command.tmpl_list))
	+ #
	+ # if command.file_name != '':
	+ # out_file.close()
	+
	+
	+
	+def WriteTemplatesVarName(file_templates):
	+ """ Carry out the write() and write_once() commands (which
	+ write out the contents of the templates contain inside them).
	+ However variables within the templates are represented by their
	+ full name instead of their assigned value.
	+
	+ """
	+
	+ for file_name, tmpl_list in file_templates.items():
	+ if file_name != '':
	+ out_file = open(file_name + '.template', 'a')
	+ out_file.write(Render(tmpl_list, substitute_vars=False))
	+ out_file.close()
	+
	+
	+
	+def EraseTemplateFiles(command_list):
	+ file_names = set([])
	+ for command in command_list:
	+ if isinstance(command, WriteFileCommand):
	+ if (command.file_name != None) and (command.file_name != ''):
	+ if command.file_name not in file_names:
	+ file_names.add(command.file_name)
	+ # Openning the files (in mode 'w') and closing them again
	+ # erases their contents.
	+ out_file = open(command.file_name, 'w')
	+ out_file.close()
	+ out_file = open(command.file_name + '.template', 'w')
	+ out_file.close()
	+
	+#def ClearTemplates(file_templates):
	+# for file_name in file_templates:
	+# if file_name != '':
	+# out_file = open(file_name, 'w')
	+# out_file.close()
	+# out_file = open(file_name + '.template', 'w')
	+# out_file.close()
	+
	+
	+
	+def WriteVarBindingsFile(node):
	+ """ Write out a single file which contains a list of all
	+ of the variables defined (regardless of which class they
	+ were defined in). Next to each variable name is the corresponding
	+ information stored in that variable (a number) that variable.
	+
	+ """
	+ if (not hasattr(node, 'categories')):
	+ # (sometimes leaf nodes lack a 'categories' member, to save memory)
	+ return
	+
	+ out = open('ttree_assignments.txt', 'a')
	+ for cat_name in node.categories:
	+ var_bindings = node.categories[cat_name].bindings
	+ for nd, var_binding in var_bindings.items():
	+ if nd.IsDeleted():
	+ continue # In that case, skip this variable
	+
	+ #if type(node) is type(nd):
	+ if ((isinstance(node, InstanceObjBasic) and isinstance(nd, InstanceObjBasic))
	+ or
	+ (isinstance(node, StaticObj) and isinstance(nd, StaticObj))):
	+
	+ # Now omit variables whos names contain "*" or "?"
	+ # (these are actually not variables, but wildcard patterns)
	+ if not HasWildCard(var_binding.full_name):
	+ out.write(SafelyEncodeString(var_binding.full_name) +' '+
	+ SafelyEncodeString(var_binding.value)+'\n')
	+ out.close()
	+ for child in node.children:
	+ WriteVarBindingsFile(child)
	+
	+
	+def CustomizeBindings(bindings,
	+ g_objectdefs,
	+ g_objects):
	+
	+ var_assignments = set()
	+
	+ for name,vlpair in bindings.items():
	+
	+ prefix = name[0]
	+ var_descr_str = name[1:]
	+
	+ value = vlpair.val
	+ dbg_loc = vlpair.loc
	+
	+ if prefix == '@':
	+ var_binding = LookupVar(var_descr_str,
	+ g_objectdefs,
	+ dbg_loc)
	+ elif prefix == '$':
	+ var_binding = LookupVar(var_descr_str,
	+ g_objects,
	+ dbg_loc)
	+ else:
	+ # If the user neglected a prefix, this should have generated
	+ # an error earlier on.
	+ assert(False)
	+
	+ # Change the assignment:
	+ var_binding.value = value
	+ var_assignments.add((var_binding.category, value))
	+
	+ #sys.stderr.write(' CustomizeBindings: descr=' + var_descr_str +
	+ # ', value=' + value + '\n')
	+
	+ return var_assignments
	+
	+
	+
	+
	+##############################################################
	+##################### BasicUI functions #####################
	+# These functions are examples of how to use the StaticObj
	+# and InstanceObj data structures above, and to read a ttree file.
	+# These are examples only. New programs based on ttree_lib.py
	+# will probably require their own settings and functions.
	+##############################################################
	+
	+
	+def BasicUIReadBindingsFile(bindings_so_far, file_name):
	+ try:
	+ f = open(file_name, 'r')
	+ except IOError:
	+ sys.stderr.write('Error('+g_file_name+'):\n'' : unable to open file\n'
	+ '\n'
	+ ' \"'+bindings_file_name+'\"\n'
	+ ' for reading.\n'
	+ '\n'
	+ ' (If you were not trying to open a file with this name, then this could\n'
	+ ' occur if you forgot to enclose your command-line-argument in quotes,\n'
	+ ' For example, use: \'$atom:wat[2]/H1 20\' or "\$atom:wat[2]/H1 to 20"\n'
	+ ' to set the variable $atom:wat[2]/H1 to 20.)\n')
	+ sys.exit(1)
	+
	+ BasicUIReadBindingsStream(bindings_so_far, f, file_name)
	+ f.close()
	+
	+
	+
	+
	+def BasicUIReadBindingsText(bindings_so_far, text, source_name=''):
	+ if sys.version > '3':
	+ in_stream = io.StringIO(text)
	+ else:
	+ in_stream = cStringIO.StringIO(text)
	+ return BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name)
	+
	+
	+
	+class ValLocPair(object):
	+ def __init__(self,
	+ val = None,
	+ loc = None):
	+ self.val = val
	+ self.loc = loc
	+
	+
	+def BasicUIReadBindingsStream(bindings_so_far, in_stream, source_name=''):
	+
	+ # EXAMPLE (simple version)
	+ # The simple version of this function commented out below
	+ # does not handle variable whose names or values
	+ # contain strange or escaped characters, quotes or whitespace.
	+ # But I kept it in for illustrative purposes:
	+ #
	+ #for line in f:
	+ # line = line.strip()
	+ # tokens = line.split()
	+ # if len(tokens) == 2:
	+ # var_name = tokens[0]
	+ # var_value = tokens[1]
	+ # var_assignments[var_name] = var_value
	+ #f.close()
	+
	+
	+ lex = TemplateLexer(in_stream, source_name)
	+ tmpllist = lex.ReadTemplate()
	+ i = 0
	+ if isinstance(tmpllist[0], TextBlock):
	+ i += 1
	+ while i+1 < len(tmpllist):
	+ # process one line at a time (2 entries per line)
	+ var_ref = tmpllist[i]
	+ text_block = tmpllist[i+1]
	+ assert(isinstance(var_ref, VarRef))
	+ if (not isinstance(text_block, TextBlock)):
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' This is not a valid name-value pair:\n'
	+ ' \"'+var_ref.prefix+var_ref.descr_str+' '+text_block.text.rstrip()+'\"\n'
	+ ' Each variable asignment should contain a variable name (beginning with\n'
	+ ' @ or $) followed by a space, and then a string you want to assign to it.\n'
	+ ' (Surrounding quotes are optional and will be removed.)\n')
	+
	+ # Variables in the ttree_assignments.txt file use "full-path" style.
	+ # In other words, the full name of the variable, (including all
	+ # path information) is stored var_ref.descr_str,
	+ # and the first character of the prefix stores either a @ or $
	+ var_name = var_ref.prefix[:1] + var_ref.descr_str
	+ text = SplitQuotedString(text_block.text.strip())
	+ var_value = EscCharStrToChar(RemoveOuterQuotes(text, '\'\"'))
	+ bindings_so_far[var_name] = ValLocPair(var_value, lex.GetSrcLoc())
	+ i += 2
	+
	+
	+
	+
	+class BasicUISettings(object):
	+ """
	+ BasicUISettings() contains several run-time user customisations
	+ for ttree. (These effect the order and values assigned to variables
	+ in a ttreee file).
	+ This object, along with the other "UI" functions below are examples only.
	+ (New programs based on ttree_lib.py will probably have their own settings
	+ and functions.)
	+
	+ Members:
	+ user_bindings
	+ user_bindings_x
	+ These are lists containing pairs of variable names,
	+ and the string values they are bound to (which are typically numeric).
	+ Values specified in the "user_bindings_x" list are "exclusive".
	+ This means their values are reserved, so that later on, when other
	+ variables (in the same category) are automatically assigned to values, care
	+ care will be taken to avoid duplicating the values in user_bindings_x.
	+ However variables in the "user_bindings" list are assigned without regard
	+ to the values assigned to other variables, and may or may not be unique.
	+
	+ order_method
	+ The order_method specifies the order in which values will be automatically
	+ assigned to variables. (In the context of building molecular simulation
	+ input files, this helps the user to insure that the order of the atoms
	+ created by the ttree file matches the order they appear in other files
	+ created by other programs.)
	+
	+ """
	+ def __init__(self,
	+ user_bindings_x=None,
	+ user_bindings=None,
	+ order_method='by_command',
	+ lex=None):
	+ if user_bindings_x:
	+ self.user_bindings_x = user_bindings_x
	+ else:
	+ self.user_bindings_x = OrderedDict()
	+ if user_bindings:
	+ self.user_bindings = user_bindings
	+ else:
	+ self.user_bindings = OrderedDict()
	+ self.order_method = order_method
	+ self.lex = lex
	+
	+
	+
	+
	+def BasicUIParseArgs(argv, settings):
	+ """
	+ BasicUIParseArgs()
	+ The following function contains part of the user interface for a
	+ typical ttree-based program. This function processes an argument list
	+ and extracts the common ttree user settings.
	+ This function, along with the other "UI" functions below are examples only.
	+ (New programs based on ttree_lib.py will probably have their own UI.)
	+
	+ """
	+
	+ #argv = [arg for arg in orig_argv] # (make a deep copy of "orig_argv")
	+
	+ # This error message is used in multiple places:
	+
	+ bind_err_msg = 'should either be followed by a 2-column\n'+\
	+ ' file (containing variable-value pairs on each line).\n'+\
	+ ' --OR-- a quoted string (such as \"@atom:x 2\")\n'+\
	+ ' with the full variable name and its desired value.'
	+ bind_err_msg_var = 'Missing value, or space needed separating variable\n'+\
	+ ' and value. (Remember to use quotes to surround the argument\n'+\
	+ ' containing the variable name, and it\'s assigned value.)'
	+
	+ i = 1
	+
	+
	+ while i < len(argv):
	+ #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
	+ if argv[i] == '-a':
	+ if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' Error in -a \"'+argv[i+1]+' argument.\"\n'
	+ ' The -a flag '+bind_err_msg)
	+ if (argv[i+1][0] in '@$'):
	+ #tokens = argv[i+1].strip().split(' ')
	+ tokens = SplitQuotedString(argv[i+1].strip())
	+ if len(tokens) < 2:
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' Error in -a \"'+argv[i+1]+'\" argument.\n'
	+ ' '+bind_err_msg_var)
	+ BasicUIReadBindingsText(settings.user_bindings_x,
	+ argv[i+1],
	+ '__command_line_argument__')
	+ else:
	+ BasicUIReadBindingsFile(settings.user_bindings_x,
	+ argv[i+1])
	+ #i += 2
	+ del(argv[i:i+2])
	+ elif argv[i] == '-b':
	+ if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' Error in -b \"'+argv[i+1]+' argument.\"\n'
	+ ' The -b flag '+bind_err_msg)
	+ if (argv[i+1][0] in '@$'):
	+ #tokens = argv[i+1].strip().split(' ')
	+ tokens = SplitQuotedString(argv[i+1].strip())
	+ if len(tokens) < 2:
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' Error in -b \"'+argv[i+1]+'\" argument.\n'
	+ ' '+bind_err_msg_var)
	+ BasicUIReadBindingsText(settings.user_bindings,
	+ argv[i+1],
	+ '__command_line_argument__')
	+ else:
	+ BasicUIReadBindingsFile(settings.user_bindings,
	+ argv[i+1])
	+ #i += 2
	+ del(argv[i:i+2])
	+ elif argv[i] == '-order-command':
	+ settings.order_method = 'by_command'
	+ #i += 1
	+ del(argv[i:i+1])
	+ elif argv[i] == '-order-file':
	+ settings.order_method = 'by_file'
	+ #i += 1
	+ del(argv[i:i+1])
	+ elif ((argv[i] == '-order-tree') or (argv[i] == '-order-dfs')):
	+ settings.order_method = 'by_tree'
	+ del(argv[i:i+1])
	+ elif ((argv[i] == '-importpath') or
	+ (argv[i] == '-import-path') or
	+ (argv[i] == '-import_path')):
	+ if ((i+1 >= len(argv)) or (argv[i+1][:1] == '-')):
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' Error in \"'+argv[i]+'\" argument.\"\n'
	+ ' The \"'+argv[i]+'\" argument should be followed by the name of\n'
	+ ' an environment variable storing a path for including/importing files.\n')
	+ TtreeShlex.custom_path = RemoveOuterQuotes(argv[i+1])
	+ del(argv[i:i+2])
	+
	+ elif ((argv[i][0] == '-') and (__name__ == "__main__")):
	+ #elif (__name__ == "__main__"):
	+ raise InputError('Error('+g_file_name+'):\n'
	+ 'Unrecogized command line argument \"'+argv[i]+'\"\n')
	+ else:
	+ i += 1
	+
	+
	+ if __name__ == "__main__":
	+
	+ # Instantiate the lexer we will be using.
	+ # (The lexer's __init__() function requires an openned file.
	+ # Assuming __name__ == "__main__", then the name of that file should
	+ # be the last remaining (unprocessed) argument in the argument list.
	+ # Otherwise, then name of that file will be determined later by the
	+ # python script which imports this module, so we let them handle it.)
	+
	+ if len(argv) == 1:
	+ raise InputError('Error('+g_file_name+'):\n'
	+ ' This program requires at least one argument\n'
	+ ' the name of a file containing ttree template commands\n')
	+ elif len(argv) == 2:
	+ try:
	+ settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
	+ except IOError:
	+ sys.stderr.write('Error('+g_file_name+'):\n'
	+ ' unable to open file\n'
	+ ' \"'+argv[1]+'\"\n'
	+ ' for reading.\n')
	+ sys.exit(1)
	+ del(argv[1:2])
	+
	+ else:
	+ # if there are more than 2 remaining arguments,
	+ problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
	+ raise InputError('Syntax Error ('+g_file_name+'):\n'
	+ ' Problem with argument list.\n'
	+ ' The remaining arguments are:\n\n'
	+ ' '+(' '.join(problem_args))+'\n\n'
	+ ' (The actual problem may be earlier in the argument list.\n'
	+ ' If these arguments are source files, then keep in mind\n'
	+ ' that this program can not parse multiple source files.)\n'
	+ ' Check the syntax of the entire argument list.\n')
	+
	+
	+
	+
	+
	+
	+def BasicUI(settings,
	+ static_tree_root,
	+ instance_tree_root,
	+ static_commands,
	+ instance_commands):
	+ """
	+ BasicUI()
	+ This function loads a ttree file and optional custom bindings for it,
	+ creates a "static" tree (of defined ttree classes),
	+ creates an "instance" tree (of instantiated ttree objects),
	+ automatically assigns values to unbound variables,
	+ substitutes them into text templates (renders the template).
	+ The actual writing of the templates to a file is not handled here.
	+
	+ """
	+
	+ # Parsing, and compiling is a multi-pass process.
	+
	+ # Step 1: Read in the StaticObj (class) defintions, without checking
	+ # whether or not the instance_children refer to valid StaticObj types.
	+
	+ sys.stderr.write('parsing the class definitions...')
	+ static_tree_root.Parse(settings.lex)
	+ #gc.collect()
	+
	+ #sys.stderr.write('static = ' + str(static_tree_root) + '\n')
	+
	+ # Step 2: Now that the static tree has been constructed, lookup
	+ # any references to classes (StaticObjs), contained within
	+ # the instance_children or class_parents of each node in
	+ # static_tree_root. Replace them with (pointers to)
	+ # the StaticObjs they refer to (and check validity).
	+ # (Note: Variables stored within the templates defined by write()
	+ # and write_once() statements may also refer to StaticObjs in
	+ # the tree, but we leave these references alone. We handle
	+ # these assignments later using "AssignVarPtrs()" below.)
	+ sys.stderr.write(' done\nlooking up classes...')
	+ static_tree_root.LookupStaticRefs()
	+ #gc.collect()
	+
	+ # Step 3: Now scan through all the (static) variables within the templates
	+ # and replace the (static) variable references to pointers
	+ # to nodes in the StaticObj tree:
	+ sys.stderr.write(' done\nlooking up @variables...')
	+ AssignVarPtrs(static_tree_root, search_instance_commands=False)
	+ #gc.collect()
	+ AssignVarPtrs(static_tree_root, search_instance_commands=True)
	+ #gc.collect()
	+ sys.stderr.write(' done\nconstructing the tree of class definitions...')
	+ sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
	+
	+ # Step 4: Construct the instance tree (the tree of instantiated
	+ # classes) from the static tree of type definitions.
	+ sys.stderr.write('constructing the instance tree...\n')
	+ class_parents_in_use = set([])
	+ instance_tree_root.BuildInstanceTree(static_tree_root, class_parents_in_use)
	+ #sys.stderr.write('done\n garbage collection...')
	+ #gc.collect()
	+ sys.stderr.write(' done\n')
	+ #sys.stderr.write('instance_tree = ' + str(instance_tree_root) + '\n')
	+
	+ # Step 5: Now scan through all the (instance) variables within the templates
	+ # and replace the (instance) variable references to pointers
	+ # to nodes in the InstanceObj tree:
	+ sys.stderr.write(' done\nlooking up $variables...')
	+ AssignVarPtrs(instance_tree_root, search_instance_commands=False)
	+ #sys.stderr.write('done\n garbage collection...')
	+ #gc.collect()
	+ # CONTINUEHERE: EXPLANATION NEEDED
	+ InvokeAllDeletes(instance_tree_root,
	+ null_list_warning=False,
	+ null_list_error=True)
	+ sys.stderr.write(' done\n')
	+ #sys.stderr.write('instance_v = ' + str(instance_tree_root) + '\n')
	+
	+ # Step 6: The commands must be carried out in a specific order.
	+ # (for example, the "write()" and "new" commands).
	+ # Search through the tree, and append commands to a command list.
	+ # Then re-order the list in the order the commands should have
	+ # been executed in. (We don't carry out the commands yet,
	+ # we just store them and sort them.)
	+ class_parents_in_use = set([])
	+ static_tree_root.BuildCommandList(static_commands)
	+ instance_tree_root.BuildCommandList(instance_commands)
	+ #sys.stderr.write('static_commands = '+str(static_commands)+'\n')
	+ #sys.stderr.write('instance_commands = '+str(instance_commands)+'\n')
	+
	+ # Step 7: We are about to assign numbers to the variables.
	+ # We need to decide the order in which to assign them.
	+ # By default static variables (@) are assigned in the order
	+ # they appear in the file.
	+ # And, by default instance variables ($)
	+ # are assigned in the order they are created during instantiation.
	+ #sys.stderr.write(' done\ndetermining variable count order...')
	+ AssignVarOrderByFile(static_tree_root, search_instance_commands=False)
	+ AssignVarOrderByFile(static_tree_root, search_instance_commands=True)
	+ AssignVarOrderByCommand(instance_commands, '$')
	+
	+ # Step 8: Assign the variables.
	+ # (If the user requested any customized variable bindings,
	+ # load those now.)
	+ if len(settings.user_bindings_x) > 0:
	+ reserved_values = CustomizeBindings(settings.user_bindings_x,
	+ static_tree_root,
	+ instance_tree_root)
	+ else:
	+ reserved_values = None
	+
	+ sys.stderr.write('sorting variables...\n')
	+ AutoAssignVals(static_tree_root,
	+ (settings.order_method != 'by_tree'),
	+ reserved_values)
	+
	+ AutoAssignVals(instance_tree_root,
	+ (settings.order_method != 'by_tree'),
	+ reserved_values)
	+
	+ if len(settings.user_bindings) > 0:
	+ CustomizeBindings(settings.user_bindings,
	+ static_tree_root,
	+ instance_tree_root)
	+
	+ # Step 9: Now write the variable bindings/assignments table.
	+ sys.stderr.write(' done\nwriting \"ttree_assignments.txt\" file...')
	+ open('ttree_assignments.txt', 'w').close() # <-- erase previous version.
	+ WriteVarBindingsFile(static_tree_root)
	+ WriteVarBindingsFile(instance_tree_root)
	+
	+ # The task of writing the output files is left up to the caller.
	+
	+
	+
	+
	+if __name__ == "__main__":
	+
	+ """
	+ This is is a "main module" wrapper for invoking ttree.py
	+ as a stand alone program. This program:
	+
	+ 1)reads a ttree file,
	+ 2)constructs a tree of class definitions (g_objectdefs)
	+ 3)constructs a tree of instantiated class objects (g_objects),
	+ 4)automatically assigns values to the variables,
	+ 5)and carries out the "write" commands to write the templates a file(s).
	+
	+ """
	+
	+ ####### Main Code Below: #######
	+ g_program_name = g_file_name
	+ sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
	+ sys.stderr.write('\n(python version '+str(sys.version)+')\n')
	+
	+ try:
	+
	+ settings = BasicUISettings()
	+ BasicUIParseArgs(sys.argv, settings)
	+
	+
	+ # Data structures to store the class definitionss and instances
	+ g_objectdefs = StaticObj('', None) # The root of the static tree
	+ # has name '' (equivalent to '/')
	+ g_objects = InstanceObj('', None) # The root of the instance tree
	+ # has name '' (equivalent to '/')
	+
	+ # A list of commands to carry out
	+ g_static_commands = []
	+ g_instance_commands = []
	+
	+
	+ BasicUI(settings,
	+ g_objectdefs,
	+ g_objects,
	+ g_static_commands,
	+ g_instance_commands)
	+
	+ # Now write the files
	+
	+ # Optional: Multiple commands to write to the same file can be merged to
	+ # reduce the number of times the file is openned and closed.
	+ sys.stderr.write(' done\nwriting templates...\n')
	+ # Erase the files that will be written to:
	+ EraseTemplateFiles(g_static_commands)
	+ EraseTemplateFiles(g_instance_commands)
	+
	+ g_static_commands = MergeWriteCommands(g_static_commands)
	+ g_instance_commands = MergeWriteCommands(g_instance_commands)
	+
	+ # Write the files with the original variable names present
	+ WriteTemplatesVarName(g_static_commands)
	+ WriteTemplatesVarName(g_instance_commands)
	+ # Write the files with the variable names substituted by values
	+ WriteTemplatesValue(g_static_commands)
	+ WriteTemplatesValue(g_instance_commands)
	+
	+ sys.stderr.write(' done\n')
	+
	+ except (ValueError, InputError) as err:
	+ sys.stderr.write('\n\n'+str(err)+'\n')
	+ sys.exit(-1)
	+
	diff --git a/tools/moltemplate/src/ttree_lex.py b/tools/moltemplate/src/ttree_lex.py
	new file mode 100644
	index 000000000..1809d647c
	--- /dev/null
	+++ b/tools/moltemplate/src/ttree_lex.py
	@@ -0,0 +1,1707 @@
	+# -- coding: iso-8859-1 --
	+
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+"""A lexical analyzer class for simple shell-like syntaxes.
	+ This version has been modified slightly to work better with unicode.
	+ It was forked from the version of shlex that ships with python 3.2.2.
	+ A few minor features and functions have been added. """
	+
	+# Module and documentation by Eric S. Raymond, 21 Dec 1998
	+# Input stacking and error message cleanup added by ESR, March 2000
	+# push_source() and pop_source() made explicit by ESR, January 2001.
	+# Posix compliance, split(), string arguments, and
	+# iterator interface by Gustavo Niemeyer, April 2003.
	+# ("wordterminators" (unicode support) hack by Andrew Jewett September 2011)
	+
	+import os.path
	+import sys
	+from collections import deque
	+import re, fnmatch
	+#import gc
	+
	+
	+try:
	+ from cStringIO import StringIO
	+except ImportError:
	+ try:
	+ from StringIO import StringIO
	+ except ImportError:
	+ from io import StringIO
	+
	+__all__ = ["TtreeShlex",
	+ "split",
	+ "LineLex",
	+ "SplitQuotedString",
	+ "EscCharStrToChar",
	+ "SafelyEncodeString",
	+ "RemoveOuterQuotes",
	+ "MaxLenStr",
	+ "HasWildCard",
	+ #"IsRegex",
	+ "InputError",
	+ "ErrorLeader",
	+ "SrcLoc",
	+ "OSrcLoc",
	+ "TextBlock",
	+ "VarRef",
	+ "VarNPtr",
	+ "VarBinding",
	+ "DeleteLineFromTemplate",
	+ "DeleteLinesWithBadVars",
	+ "TemplateLexer"]
	+
	+
	+
	+
	+class TtreeShlex(object):
	+ """ A lexical analyzer class for simple shell-like syntaxes.
	+ TtreeShlex is a backwards-compatible version of python's standard shlex
	+ module. It has the additional member: "self.wordterminators", which
	+ overrides the "self.wordchars" member. This enables better handling of
	+ unicode characters by allowing a much larger variety of characters to
	+ appear in words or tokens parsed by TtreeShlex.
	+
	+ """
	+
	+ custom_path = None
	+
	+ def __init__(self,
	+ instream=None,
	+ infile=None,
	+ custom_include_path=None,
	+ posix=False):
	+ if isinstance(instream, str):
	+ instream = StringIO(instream)
	+ if instream is not None:
	+ self.instream = instream
	+ self.infile = infile
	+ else:
	+ self.instream = sys.stdin
	+ self.infile = None
	+ self.posix = posix
	+ if posix:
	+ self.eof = None
	+ else:
	+ self.eof = ''
	+ self.commenters = '#'
	+ self.wordchars = ('abcdfeghijklmnopqrstuvwxyz'
	+ 'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_')
	+ if self.posix:
	+ self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ'
	+ 'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ')
	+
	+ self.wordterminators = set([]) #WORDTERMINATORS
	+ self.prev_space_terminator = '' #WORDTERMINATORS
	+ self.whitespace = ' \t\r\n'
	+ self.whitespace_split = False
	+ self.quotes = '\'"'
	+ self.escape = '\\'
	+ self.escapedquotes = '"'
	+ self.state = ' '
	+ self.pushback = deque()
	+ self.lineno = 1
	+ self.debug = 0
	+ self.token = ''
	+ self.filestack = deque()
	+ # self.source_triggers
	+ # are tokens which allow the seamless insertion of other
	+ # files into the file being read.
	+ self.source_triggers=set(['source'])
	+ self.source_triggers_x=set([])
	+ #Note: self.source_triggers_x
	+ # This is a subset of self.source_triggers.
	+ # In this case file inclusion is exclusive.
	+ # In other words, if one of these tokens
	+ # is encountered, the file is only included
	+ # if it has not been included already.
	+ self.source_files_restricted = set([])
	+ self.include_path = []
	+ if TtreeShlex.custom_path:
	+ include_path_list = TtreeShlex.custom_path.split(':')
	+ self.include_path += [d for d in include_path_list if len(d)>0]
	+ if 'TTREE_PATH' in os.environ:
	+ include_path_list = os.environ['TTREE_PATH'].split(':')
	+ self.include_path += [d for d in include_path_list if len(d)>0]
	+ if self.debug:
	+ print('TtreeShlex: reading from %s, line %d' \
	+ % (self.instream, self.lineno))
	+ self.end_encountered = False
	+
	+
	+ @staticmethod #WORDTERMINATORS
	+ def _belongs_to(char, include_chars, exclude_chars): #WORDTERMINATORS
	+ if ((not exclude_chars) or (len(exclude_chars)==0)): #WORDTERMINATORS
	+ return char in include_chars #WORDTERMINATORS
	+ else: #WORDTERMINATORS
	+ return char not in exclude_chars #WORDTERMINATORS
	+
	+ def push_raw_text(self, text):
	+ """Push a block of text onto the stack popped by the ReadLine() method.
	+ (If multiple lines are present in the text, (which is determined by
	+ self.line_terminators), then the text is split into multiple lines
	+ and each one of them is pushed onto this stack individually.
	+ The "self.lineno" counter is also adjusted, depending on the number
	+ of newline characters in "line".
	+ Do not strip off the newline, or other line terminators
	+ at the end of the text block before using push_raw_text()!
	+
	+ """
	+ if self.debug >= 1:
	+ print("TtreeShlex: pushing token " + repr(text))
	+ for c in reversed(text): #WORDTERMINATORS
	+ self.pushback.appendleft(c) #WORDTERMINATORS
	+ if c == '\n': #WORDTERMINATORS
	+ self.lineno -= 1 #WORDTERMINATORS
	+ if len(text) > 0: #WORDTERMINATORS
	+ self.end_encountered = False #WORDTERMINATORS
	+
	+ def push_token(self, text):
	+ "Push a token onto the stack popped by the get_token method"
	+ self.push_raw_text(text+self.prev_space_terminator)
	+
	+ def push_source(self, newstream, newfile=None):
	+ "Push an input source onto the lexer's input source stack."
	+ if isinstance(newstream, str):
	+ newstream = StringIO(newstream)
	+ self.filestack.appendleft((self.infile, self.instream, self.lineno))
	+ self.infile = newfile
	+ self.instream = newstream
	+ self.lineno = 1
	+ if self.debug:
	+ if newfile is not None:
	+ print('TtreeShlex: pushing to file %s' % (self.infile,))
	+ else:
	+ print('TtreeShlex: pushing to stream %s' % (self.instream,))
	+
	+ def pop_source(self):
	+ "Pop the input source stack."
	+ self.instream.close()
	+ (self.infile, self.instream, self.lineno) = self.filestack.popleft()
	+ if self.debug:
	+ print('TtreeShlex: popping to %s, line %d' \
	+ % (self.instream, self.lineno))
	+ self.state = ' '
	+
	+ def get_token(self):
	+ "Get a token from the input stream (or from stack if it's nonempty)"
	+ #### #CHANGING: self.pushback is now a stack of characters, not tokens #WORDTERMINATORS
	+ #### if self.pushback: #WORDTERMINATORS
	+ #### tok = self.pushback.popleft() #WORDTERMINATORS
	+ #### if self.debug >= 1: #WORDTERMINATORS
	+ #### print("TtreeShlex: popping token " + repr(tok)) #WORDTERMINATORS
	+ #### return tok #WORDTERMINATORS
	+ #### No pushback. Get a token. #WORDTERMINATORS
	+ raw = self.read_token()
	+ # Handle inclusions
	+ if self.source_triggers is not None:
	+ while raw in self.source_triggers:
	+ fname=self.read_token()
	+ spec = self.sourcehook(fname)
	+ if spec:
	+ (newfile, newstream) = spec
	+ if ((raw not in self.source_triggers_x) or
	+ (newfile not in self.source_files_restricted)):
	+ self.push_source(newstream, newfile)
	+ if raw in self.source_triggers_x:
	+ self.source_files_restricted.add(newfile)
	+ else:
	+ if self.debug >= 0:
	+ sys.stderr.write('\ndebug warning: duplicate attempt to import file:\n \"'+newfile+'\"\n')
	+ raw = self.get_token()
	+
	+ # Maybe we got EOF instead?
	+ while raw == self.eof:
	+ if not self.filestack:
	+ return self.eof
	+ else:
	+ self.pop_source()
	+ raw = self.get_token()
	+ # Neither inclusion nor EOF
	+ if self.debug >= 1:
	+ if raw != self.eof:
	+ print("TtreeShlex: token=" + repr(raw))
	+ else:
	+ print("TtreeShlex: token=EOF")
	+
	+ if raw == self.eof: #WORDTERMINATORS
	+ self.end_encountered = True #WORDTERMINATORS
	+
	+ return raw
	+
	+ def read_token(self):
	+ self.prev_space_terminator = '' #WORDTERMINATORS
	+ quoted = False
	+ escapedstate = ' '
	+ while True:
	+ #### self.pushback is now a stack of characters, not tokens #WORDTERMINATORS
	+ if self.pushback: #WORDTERMINATORS
	+ nextchar = self.pushback.popleft() #WORDTERMINATORS
	+ assert((type(nextchar) is str) and (len(nextchar)==1)) #WORDTERMINATORS
	+ else: #WORDTERMINATORS
	+ nextchar = self.instream.read(1) #WORDTERMINATORS
	+ if nextchar == '\n':
	+ self.lineno = self.lineno + 1
	+ if self.debug >= 3:
	+ print("TtreeShlex: in state", repr(self.state), \
	+ "I see character:", repr(nextchar))
	+ if self.state is None:
	+ self.token = '' # past end of file
	+ break
	+ elif self.state == ' ':
	+ if not nextchar:
	+ self.state = None # end of file
	+ break
	+ elif nextchar in self.whitespace:
	+ if self.debug >= 2:
	+ print("TtreeShlex: I see whitespace in whitespace state")
	+ if self.token or (self.posix and quoted):
	+ # Keep track of which whitespace
	+ # character terminated the token.
	+ self.prev_space_terminator = nextchar #WORDTERMINATORS
	+ break # emit current token
	+ else:
	+ continue
	+ elif nextchar in self.commenters:
	+ self.instream.readline()
	+ self.lineno = self.lineno + 1
	+ elif self.posix and nextchar in self.escape:
	+ escapedstate = 'a'
	+ self.state = nextchar
	+ elif TtreeShlex._belongs_to(nextchar, #WORDTERMINATORS
	+ self.wordchars, #WORDTERMINATORS
	+ self.wordterminators):#WORDTERMINATORS
	+ self.token = nextchar
	+ self.state = 'a'
	+ elif nextchar in self.quotes:
	+ if not self.posix:
	+ self.token = nextchar
	+ self.state = nextchar
	+ elif self.whitespace_split:
	+ self.token = nextchar
	+ self.state = 'a'
	+ else:
	+ self.token = nextchar
	+ if self.token or (self.posix and quoted):
	+ break # emit current token
	+ else:
	+ continue
	+ elif self.state in self.quotes:
	+ quoted = True
	+ if not nextchar: # end of file
	+ if self.debug >= 2:
	+ print("TtreeShlex: I see EOF in quotes state")
	+ # XXX what error should be raised here?
	+ raise ValueError("Error at or before "+self.error_leader()+"\n"
	+ " No closing quotation.")
	+ if nextchar == self.state:
	+ if not self.posix:
	+ self.token = self.token + nextchar
	+ self.state = ' '
	+ break
	+ else:
	+ self.state = 'a'
	+ elif self.posix and nextchar in self.escape and \
	+ self.state in self.escapedquotes:
	+ escapedstate = self.state
	+ self.state = nextchar
	+ else:
	+ self.token = self.token + nextchar
	+ elif self.state in self.escape:
	+ if not nextchar: # end of file
	+ if self.debug >= 2:
	+ print("TtreeShlex: I see EOF in escape state")
	+ # XXX what error should be raised here?
	+ raise ValueError("No escaped character")
	+ # In posix shells, only the quote itself or the escape
	+ # character may be escaped within quotes.
	+ if escapedstate in self.quotes and \
	+ nextchar != self.state and nextchar != escapedstate:
	+ self.token = self.token + self.state
	+ self.token = self.token + nextchar
	+ self.state = escapedstate
	+ elif self.state == 'a':
	+ if not nextchar:
	+ self.state = None # end of file
	+ break
	+ elif nextchar in self.whitespace:
	+ if self.debug >= 2:
	+ print("TtreeShlex: I see whitespace in word state")
	+ self.state = ' '
	+ if self.token or (self.posix and quoted):
	+ # Keep track of which whitespace
	+ # character terminated the token.
	+ self.prev_space_terminator = nextchar #WORDTERMINATORS
	+ break # emit current token
	+ else:
	+ continue
	+ elif nextchar in self.commenters:
	+ comment_contents = self.instream.readline()
	+ self.lineno = self.lineno + 1
	+ if self.posix:
	+ self.state = ' '
	+ if self.token or (self.posix and quoted):
	+ # Keep track of which character(s) terminated
	+ # the token (including whitespace and comments).
	+ self.prev_space_terminator = next_char + comment_contents #WORDTERMINATORS
	+ break # emit current token
	+ else:
	+ continue
	+ elif self.posix and nextchar in self.quotes:
	+ self.state = nextchar
	+ elif self.posix and nextchar in self.escape:
	+ escapedstate = 'a'
	+ self.state = nextchar
	+ elif (TtreeShlex._belongs_to(nextchar, #WORDTERMINATORS
	+ self.wordchars, #WORDTERMINATORS
	+ self.wordterminators)#WORDTERMINATORS
	+ or (nextchar in self.quotes) #WORDTERMINATORS
	+ or (self.whitespace_split)): #WORDTERMINATORS
	+ self.token = self.token + nextchar
	+ else:
	+ self.pushback.appendleft(nextchar)
	+ if self.debug >= 2:
	+ print("TtreeShlex: I see punctuation in word state")
	+ self.state = ' '
	+ if self.token:
	+ break # emit current token
	+ else:
	+ continue
	+ result = self.token
	+ self.token = ''
	+ if self.posix and not quoted and result == '':
	+ result = None
	+ if self.debug > 1:
	+ if result:
	+ print("TtreeShlex: raw token=" + repr(result))
	+ else:
	+ print("TtreeShlex: raw token=EOF")
	+ return result
	+
	+ def sourcehook(self, newfile):
	+ "Hook called on a filename to be sourced."
	+ newfile = RemoveOuterQuotes(newfile)
	+ # This implements cpp-like semantics for relative-path inclusion.
	+ if isinstance(self.infile, str) and not os.path.isabs(newfile):
	+ newfile_full = os.path.join(os.path.dirname(self.infile), newfile)
	+ try:
	+ f = open(newfile_full, "r")
	+ except IOError:
	+ # If not found,
	+ err = True
	+ # ...then check to see if the file is in one of the
	+ # directories in the self.include_path list.
	+ for d in self.include_path:
	+ newfile_full = os.path.join(d, newfile)
	+ try:
	+ f = open(newfile_full, "r")
	+ err = False
	+ break
	+ except IOError:
	+ err=True
	+ if err:
	+ raise InputError('Error at '+self.error_leader()+'\n'
	+ ' unable to open file \"'+newfile+'\"\n'
	+ ' for reading.\n')
	+ return (newfile, f)
	+
	+ def error_leader(self, infile=None, lineno=None):
	+ "Emit a C-compiler-like, Emacs-friendly error-message leader."
	+ if infile is None:
	+ infile = self.infile
	+ if lineno is None:
	+ lineno = self.lineno
	+ return "\"%s\", line %d: " % (infile, lineno)
	+
	+ def __iter__(self):
	+ return self
	+
	+ def __next__(self):
	+ token = self.get_token()
	+ if token == self.eof:
	+ raise StopIteration
	+ return token
	+
	+ def __bool__(self):
	+ return not self.end_encountered
	+
	+ # For compatibility with python 2.x, I must also define:
	+ def __nonzero__(self):
	+ return self.__bool__()
	+
	+
	+def split(s, comments=False, posix=True):
	+ lex = TtreeShlex(s, posix=posix)
	+ lex.whitespace_split = True
	+ if not comments:
	+ lex.commenters = ''
	+ return list(lex)
	+
	+
	+
	+##################### NEW ADDITIONS (may be removed later) #################
	+
	+#"""
	+# -- linelex.py --
	+#linelex.py defines the LineLex class, which inherits from, and further
	+#augments the capabilities of TtreeShlex by making it easier to parse
	+#individual lines one at a time. (The original shlex's "source" inclusion
	+#ability still works when reading entire lines, and lines are still counted.)
	+#
	+#"""
	+
	+#import sys
	+
	+
	+class InputError(Exception):
	+ """ A generic exception object containing a string for error reporting.
	+ (Raising this exception implies that the caller has provided
	+ a faulty input file or argument.)
	+
	+ """
	+
	+ def __init__(self, err_msg):
	+ self.err_msg = err_msg
	+ def __str__(self):
	+ return self.err_msg
	+ def __repr__(self):
	+ return str(self)
	+
	+
	+def ErrorLeader(infile, lineno):
	+ return '\"'+infile+'\", line '+str(lineno)+': '
	+
	+
	+class SrcLoc(object):
	+ """ SrcLoc is essentially nothing more than a 2-tuple containing the name
	+ of a file (str) and a particular line number inside that file (an integer).
	+
	+ """
	+ def __init__(self, infile='', lineno=-1):
	+ self.infile = infile
	+ self.lineno = lineno
	+
	+
	+
	+
	+def SplitQuotedString(string,
	+ quotes='\'\"',
	+ delimiters=' \t\r\n',
	+ escape='\\',
	+ comment_char='#'):
	+ tokens = []
	+ token = ''
	+ reading_token = True
	+ escaped_state = False
	+ quote_state = None
	+ for c in string:
	+
	+ if (c in comment_char) and (not escaped_state) and (quote_state==None):
	+ tokens.append(token)
	+ return tokens
	+
	+ elif (c in delimiters) and (not escaped_state) and (quote_state==None):
	+ if reading_token:
	+ tokens.append(token)
	+ token = ''
	+ reading_token = False
	+
	+ elif c in escape:
	+ if escaped_state:
	+ token += c
	+ reading_token = True
	+ escaped_state = False
	+ else:
	+ escaped_state = True
	+ # and leave c (the '\' character) out of token
	+ elif (c in quotes) and (not escaped_state):
	+ if (quote_state != None):
	+ if (c == quote_state):
	+ quote_state = None
	+ else:
	+ quote_state = c
	+ token += c
	+ reading_token = True
	+ else:
	+ if (c == 'n') and (escaped_state == True):
	+ c = '\n'
	+ elif (c == 't') and (escaped_state == True):
	+ c = '\t'
	+ elif (c == 'r') and (escaped_state == True):
	+ c = '\r'
	+ token += c
	+ reading_token = True
	+ escaped_state = False
	+
	+ if len(string) > 0:
	+ tokens.append(token)
	+ return tokens
	+
	+
	+def EscCharStrToChar(s_in, escape='\\'):
	+ """
	+ EscCharStrToChar() replaces any escape sequences
	+ in a string with their 1-character equivalents.
	+
	+ """
	+ assert(len(escape) > 0)
	+ out_lstr = []
	+ escaped_state = False
	+ for c in s_in:
	+ if escaped_state:
	+ if (c == 'n'):
	+ out_lstr.append('\n')
	+ elif (c == 't'):
	+ out_lstr.append('\t')
	+ elif (c == 'r'):
	+ out_lstr.append('\r')
	+ elif (c == '\''):
	+ out_lstr.append('\'')
	+ elif (c == '\"'):
	+ out_lstr.append('\"')
	+ elif (c == '\r'):
	+ c = '\\r'
	+ elif c in escape:
	+ out_lstr.append(c)
	+ else:
	+ out_lstr.append(escape+c) # <- keep both characters
	+ escaped_state = False
	+ else:
	+ if c in escape:
	+ escaped_state = True
	+ else:
	+ out_lstr.append(c)
	+
	+ return ''.join(out_lstr)
	+
	+
	+
	+def SafelyEncodeString(in_str,
	+ quotes='\'\"',
	+ delimiters=' \t\r\n',
	+ escape='\\',
	+ comment_char='#'):
	+ """
	+ SafelyEncodeString(in_str) scans through the input string (in_str),
	+ and returns a new string in which probletic characters
	+ (like newlines, tabs, quotes, etc), are replaced by their two-character
	+ backslashed equivalents (like '\n', '\t', '\'', '\"', etc).
	+ The escape character is the backslash by default, but it too can be
	+ overridden to create custom escape sequences
	+ (but this does not effect the encoding for characters like '\n', '\t').
	+
	+ """
	+ assert(len(escape) > 0)
	+ out_lstr = []
	+ use_outer_quotes = False
	+ for c in in_str:
	+ if (c == '\n'):
	+ c = '\\n'
	+ elif (c == '\t'):
	+ c = '\\t'
	+ elif (c == '\r'):
	+ c = '\\r'
	+ elif c in quotes:
	+ c = escape[0]+c
	+ elif c in escape:
	+ c = c+c
	+ elif c in delimiters:
	+ use_outer_quotes = True
	+ # hmm... that's all that comes to mind. Did I leave anything out?
	+ out_lstr.append(c)
	+
	+ if use_outer_quotes:
	+ out_lstr = ['\"'] + out_lstr + ['\"']
	+
	+ return ''.join(out_lstr)
	+
	+
	+def RemoveOuterQuotes(text, quotes='\"\''):
	+ if ((len(text)>=2) and (text[0] in quotes) and (text[-1]==text[0])):
	+ return text[1:-1]
	+ else:
	+ return text
	+
	+
	+
	+def MaxLenStr(s1, s2):
	+ if len(s2) > len(s1):
	+ return s2
	+ else:
	+ return s1
	+
	+
	+#def IsRegex(pat):
	+# """
	+# Check to see if string (pat) is bracketed by slashes.
	+#
	+# """
	+# return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/')
	+
	+def HasWildCard(pat):
	+ """
	+ Returns true if a string (pat) contains a '*' or '?' character.
	+
	+ """
	+ return (pat.find('*') != -1) or (pat.find('?') != -1)
	+
	+
	+#def HasWildCard(pat):
	+# """
	+# Returns true if a string (pat) contains a non-backslash-protected
	+# * or ? character.
	+#
	+# """
	+# N=len(pat)
	+# i=0
	+# while i < N:
	+# i = pat.find('*', i, N)
	+# if i == -1:
	+# break
	+# elif (i==0) or (pat[i-1] != '\\'):
	+# return True
	+# i += 1
	+# i=0
	+# while i < N:
	+# i = pat.find('?', i, N)
	+# if i == -1:
	+# break
	+# elif (i==0) or (pat[i-1] != '\\'):
	+# return True
	+# i += 1
	+# return False
	+
	+
	+def MatchesPattern(s, pattern):
	+ if type(pattern) is str:
	+ #old code:
	+ #if ((len(s) > 1) and (s[0] == '/') and (s[-1] == '/'):
	+ # re_string = p[1:-1] # strip off the slashes '/' and '/'
	+ # if not re.search(re_string, s):
	+ # return False
	+ #new code:
	+ # uses precompiled regular expressions (See "pattern.search" below)
	+ if HasWildCard(pattern):
	+ if not fnmatch.fnmatchcase(s, pattern):
	+ return False
	+ elif s != pattern:
	+ return False
	+ else:
	+ #assert(type(p) is _sre.SRE_Match)
	+ # I assume pattern = re.compile(some_reg_expr)
	+ if not pattern.search(s):
	+ return False
	+ return True
	+
	+
	+def MatchesAll(multi_string, pattern):
	+ assert(len(multi_string) == len(pattern))
	+ for i in range(0, len(pattern)):
	+ if not MatchesPattern(multi_string[i], pattern[i]):
	+ return False
	+ return True
	+
	+
	+
	+class LineLex(TtreeShlex):
	+ """ This class extends the TtreeShlex module (a slightly modified
	+ version of the python 3.2.2 version of shlex). LineLex has the
	+ ability to read one line at a time (in addition to one token at a time).
	+ (Many files and scripts must be parsed one line at a time instead of one
	+ token at a time. In these cases, the whitespace position also matters.)
	+
	+ Arguably, this class might not be necessary.
	+ I could get rid of this class completely. That would be nice. To do that
	+ we would need to augment and generalize shlex's get_token() member function
	+ to make it read lines, not just tokens. Of course, you can always
	+ change the wordchars (or wordterminators). Even so, there are two other
	+ difficulties using the current version of shlex.get_token() to read lines:
	+ 1) File inclusion happen whenever the beginning of a line/token matches one
	+ of the "source_triggers" (not the whole line as required by get_token()).
	+ 2) Lines ending in a special character (by default the backslash character)
	+ continue on to the next line.
	+ This code seems to work on our test files, but I'm sure there are bugs.
	+ Andrew 2012-3-25
	+
	+ """
	+ def __init__(self,
	+ instream=None,
	+ infile=None,
	+ posix=False):
	+ TtreeShlex.__init__(self, instream, infile, posix)
	+ self.line_terminators = '\n'
	+ self.line_extend_chars = '\\'
	+ self.skip_comments_during_readline = True
	+
	+
	+ def _StripComments(self, line):
	+ if self.skip_comments_during_readline:
	+ for i in range(0, len(line)):
	+ if ((line[i] in self.commenters) and
	+ ((i==0) or (line[i-1] not in self.escape))):
	+ return line[:i]
	+ return line
	+
	+
	+
	+ def _ReadLine(self,
	+ recur_level=0):
	+ """
	+ This function retrieves a block of text, halting at a
	+ terminal character. Escape sequences are respected.
	+ The self.lineno (newline counter) is also maintained.
	+
	+ The main difference between Readline and get_token()
	+ is the way they handle the "self.source_triggers" member.
	+ Both Readline() and get_token() insert text from other files when they
	+ encounter a string in "self.source_triggers" in the text they read.
	+ However ReadLine() ONLY inserts text from other files if the token which
	+ matches with self.source_triggers appears at the beginning of the line.
	+ get_token() inserts text only if lex.source matches the entire token.
	+
	+ comment-to-self:
	+ At some point, once I'm sure this code is working, I should replace
	+ shlex.get_token() with the code from ReadLine() which is more general.
	+ It would be nice to get rid of "class LineLex" entirely. ReadLine()
	+ is the only new feature that LineLex which was lacking in shlex.
	+
	+ To do this I would need to add a couple optional arguments to
	+ "get_token()", allowing it to mimic ReadLine(), such as:
	+ "override_wordterms" argument (which we can pass a '\n'), and
	+ "token_extender" argument (like '\' for extending lines)
	+
	+ """
	+ first_token=''
	+ line = ''
	+ escaped_state = False
	+ found_space = False
	+ while True:
	+ if self.pushback:
	+ next_char = self.pushback.popleft()
	+ assert((type(next_char) is str) and (len(next_char)==1))
	+ else:
	+ next_char = self.instream.read(1)
	+ #sys.stderr.write('next_char=\"'+next_char+'\"\n')
	+ while next_char == '':
	+ if not self.filestack:
	+ return self._StripComments(line), '', first_token, found_space
	+ else:
	+ self.pop_source()
	+ if self.pushback:
	+ next_char = self.pushback.popleft()
	+ assert((type(next_char) is str) and (len(next_char)==1))
	+ else:
	+ next_char = self.instream.read(1)
	+ if next_char == '\n':
	+ self.lineno += 1
	+
	+ if escaped_state:
	+ escaped_state = False
	+ else:
	+ if next_char in self.escape:
	+ line += next_char
	+ escaped_state = True
	+ else:
	+ escaped_state = False
	+
	+ if not escaped_state:
	+ if (next_char in self.whitespace):
	+ found_space = True
	+ while first_token in self.source_triggers:
	+ fname = RemoveOuterQuotes(self.get_token())
	+ if (fname == '') or (fname in self.source_triggers):
	+ raise InputError('Error: near '+self.error_leader()+'\n'
	+ ' Nonsensical file inclusion request.\n')
	+ if self.debug >= 0:
	+ sys.stderr.write( (' ' * recur_level) +
	+ 'reading file \"'+fname+'\"\n')
	+ spec = self.sourcehook(fname)
	+ if spec:
	+ (fname, subfile) = spec
	+ if ((first_token not in self.source_triggers_x) or
	+ (fname not in self.source_files_restricted)):
	+ self.push_source(subfile, fname)
	+ if first_token in self.source_triggers_x:
	+ self.source_files_restricted.add(fname)
	+ else:
	+ if self.debug >= 0:
	+ sys.stderr.write('\nWarning at '+self.error_leader()+':\n'
	+ ' duplicate attempt to import file:\n \"'+fname+'\"\n')
	+
	+ line, next_char, first_token, found_space = \
	+ self._ReadLine(recur_level+1)
	+
	+
	+ if next_char in self.line_terminators:
	+ line_nrw = line.rstrip(self.whitespace)
	+ #sys.stderr.write('line_nrw=\"'+line_nrw+'\"\n')
	+ if ((len(line_nrw) > 0) and
	+ (line_nrw[-1] in self.line_extend_chars) and
	+ ((len(line_nrw) < 2) or (line_nrw[-2] not in self.escape))):
	+ line = line_nrw[:-1] #delete the line_extend character
	+ # from the end of that line and keep reading...
	+ else:
	+ return self._StripComments(line), next_char, first_token, found_space
	+ else:
	+ line += next_char
	+ if not found_space:
	+ first_token += next_char
	+
	+
	+
	+ def ReadLine(self, recur_level=0):
	+ line, next_char, first_token, found_space = \
	+ self._ReadLine(recur_level)
	+ if next_char == self.eof:
	+ self.end_encountered = True
	+ return line + next_char
	+
	+
	+ @staticmethod
	+ def TextBlock2Lines(text, delimiters, keep_delim=True):
	+ """ This splits a string into a list of sub-strings split by delimiter
	+ characters. This function is different from the standard str.split()
	+ function: The string is split at every character which belongs to the
	+ "delimiters" argument (which can be a string or some other container).
	+ This character is included at the end of every substring. Example:
	+ TextBlock2Lines('\nabc\nde^fg\nhi j\n', '^\n')
	+ returns:
	+ ['\n', 'abc\n', 'de^', 'fg\n', 'hi j\n']
	+
	+ """
	+ ls = []
	+ i = 0
	+ i_prev = 0
	+ while i < len(text):
	+ if text[i] in delimiters:
	+ if keep_delim:
	+ ls.append(text[i_prev:i+1])
	+ else:
	+ ls.append(text[i_prev:i])
	+ i_prev = i+1
	+ i += 1
	+ if (i_prev < len(text)):
	+ ls.append(text[i_prev:i+1])
	+ return ls
	+
	+ def __iter__(self):
	+ return self
	+
	+ def __next__(self):
	+ line = self.ReadLine()
	+ if line == self.eof:
	+ raise StopIteration
	+ return line
	+
	+
	+class OSrcLoc(object):
	+ """ OSrcLoc is barely more than a 2-tuple containing the name of a file
	+ (a string) and a particular line number inside that file (an integer).
	+ These objects are passed around and stored in the nodes of
	+ every tree, so that if a syntax error or broken link in that node
	+ is discovered, an error message can be provided to the user.
	+
	+ "order"
	+ Later on, during development, the "order" member was added. Why:
	+ If you want to know whether block of text comes before or after a
	+ different block of text, unfortunately you can not just compare the
	+ corresponding line numbers of the files they come from because the
	+ files may differ, and multiple short blocks of text may occupy the
	+ same line. Consequently, "OSrcLoc" also maintains an internal
	+ counter which keeps track of how many OSrcLoc() objects have been
	+ created so far. (This can be useful if the user requests that
	+ variables and commands be assigned in a non-standard order.)
	+ The "order" member is assigned to this counter.
	+ Most of the time, the "order" member can be ignored.
	+
	+ """
	+
	+ count = 0
	+
	+ def __init__(self, infile='', lineno=-1):
	+ self.infile = infile
	+ self.lineno = lineno
	+ OSrcLoc.count += 1
	+ self.order = OSrcLoc.count
	+
	+ def __lt__(self, x):
	+ return self.order < x.order
	+
	+ #def __repr__(self):
	+ # return repr((self.infile, self.lineno, self.order))
	+
	+
	+
	+class TextBlock(object):
	+ """TextBlock is just a 3-tuple consisting of a string, and two OSrcLocs
	+ to help locate it in the original file from which it was read."""
	+ def __init__(self, text, locBeg, locEnd):
	+ self.text = text
	+ if locBeg == None:
	+ self.locBeg = OSrcLoc()
	+ else:
	+ self.locBeg = locBeg
	+ if locEnd == None:
	+ self.locEnd = OSrcLoc()
	+ else:
	+ self.locEnd = locEnd
	+
	+ def __repr__(self):
	+ return '\"'+self.text+'\"'
	+
	+
	+
	+class VarRef(object):
	+ """VarRef stores variable names, and paths, and other attribute information,
	+ as well as a "OSrcLoc" to keep track of the file it was defined in."""
	+ def __init__(self,
	+ prefix = '', # '$' or '${'
	+ descr_str = '', # <- descriptor string: "cpath/category:lpath"
	+ suffix = '', # '}'
	+ srcloc = None,# location in file where defined
	+ binding = None,# a pointer to a tuple storing the value
	+ nptr = None):# <- see class VarNPtr
	+
	+ self.prefix = prefix #Any text before the descriptor string goes here
	+ self.suffix = suffix #Any text after the descriptor string goes here
	+ self.descr_str = descr_str
	+ if srcloc == None: # <- Location in text file where variable appears
	+ self.srcloc = OSrcLoc()
	+ else:
	+ self.srcloc = srcloc
	+
	+ self.binding = binding
	+
	+ if nptr == None:
	+ self.nptr = VarNPtr()
	+ else:
	+ self.nptr = nptr
	+
	+ def __lt__(self, x):
	+ return self.order < x.order
	+
	+ #def __repr__(self):
	+ # return repr((self.prefix + self.descr_str + self.suffix, srcloc))
	+
	+
	+class VarNPtr(object):
	+ """
	+ Every time a variable appears in a template, it has has a "descritpor".
	+ For example, consider the variable
	+ "$atom:CA"
	+ This is a string which encodes 3 pieces of information.
	+ 1) the category name: This is essentialy indicates the variable's type.
	+ (ie "atom", in the example above)
	+ 2) the category node: Some TYPES have limited scope. Users can
	+ specify the root node of the portion of the tree
	+ in which this variable's type makes sense.
	+ If this node is the root node, then that category
	+ is relevant everywhere, and is not molecule or class
	+ specific. All variables have a category node, which
	+ is often not explicitly defined to by the user.
	+ It must be inferred/determined.)
	+ (Category node = the root "/", in the example above.)
	+ 3) the leaf node: This is a node whose ".name" member matches the name
	+ of a variable. This node is created for this purpose
	+ and it's position in the tree is a reflection of
	+ that variable's intended scope.
	+ In a molecule this "name" might be the name
	+ of a type of atom, or an atom ID, or a bond type,
	+ which is found in a particular molecule.
	+ (Leaf node would be named "CA" in the example above.)
	+
	+ The VarNPtr class is simply a 3-tuple which
	+ keeps these 3 pieces of data together.
	+
	+ """
	+ def __init__(self, cat_name='', cat_node=None, leaf_node=None):
	+ self.cat_name = cat_name
	+ self.cat_node = cat_node
	+ self.leaf_node = leaf_node
	+
	+ #def __repr__(self):
	+ # return repr((self.cat_name, self.cat_node.name, self.leaf_node.name))
	+
	+
	+class VarBinding(object):
	+ """ VarBinding is essentially a tuple consistng of (full_name, binding, refs):
	+
	+ "self.full_name" is canonical name for this variable. This is a string
	+ which specifies full path leading to the category node (beginning with '/'),
	+ the category name (followed by a ':'),
	+ as well as the leaf node (including the path leading up to it from cat_node)
	+ This triplet identifies the variable uniquely.
	+
	+ "self.value" is the data that the variable refers to (usually a string).
	+
	+ "self.refs" stores a list of VarRefs which mention the same variable
	+ from the various places inside various templates in the tree.
	+
	+ """
	+ def __init__(self,
	+ full_name = '',
	+ nptr = None,
	+ value = None,
	+ refs = None,
	+ order = None,
	+ category = None):
	+ self.full_name = full_name
	+ self.nptr = nptr
	+ self.value = value
	+ self.refs = refs
	+ self.order = order
	+ self.category = category
	+
	+ def __lt__(self, x):
	+ return self.order < x.order
	+
	+ def __repr__(self):
	+ return repr((self.full_name, self.value, self.order))
	+
	+
	+
	+def DeleteLineFromTemplate(tmpl_list,
	+ i_entry, # index into tmpl_list
	+ newline_delimiter='\n'):
	+ """ Delete a single line from tmpl_list.
	+ tmpl_list is an alternating list of VarRefs and TextBlocks.
	+ To identify the line, the index corresponding to one of the
	+ entries in the tmpl_list is used. (Usually it is a VarRef)
	+ The text after the preceeding newline, and the text up to the next newline
	+ (starting from the beginning of the current entry, if a TextBlock)
	+ is deleted, including any VarRef (variables) located in between.
	+
	+ It returns the index corresponding to the next
	+ entry in the list (after deletion).
	+
	+ """
	+
	+ i_prev_newline = i_entry
	+ while i_prev_newline >= 0:
	+ entry = tmpl_list[i_prev_newline]
	+ if isinstance(entry, TextBlock):
	+ i_char_newline = entry.text.rfind(newline_delimiter)
	+ if i_char_newline != -1: # then newline found
	+ # Delete the text after this newline
	+ entry.text = entry.text[:i_char_newline+1]
	+ break
	+ i_prev_newline -= 1
	+
	+ i_next_newline = i_entry
	+ while i_next_newline < len(tmpl_list):
	+ entry = tmpl_list[i_next_newline]
	+ if isinstance(entry, TextBlock):
	+ i_char_newline = entry.text.find(newline_delimiter)
	+ if i_char_newline != -1: # then newline found
	+ # Delete the text before this newline (including the newline)
	+ entry.text = entry.text[i_char_newline+1:]
	+ break
	+ i_next_newline += 1
	+
	+ del tmpl_list[i_prev_newline + 1 : i_next_newline]
	+ return i_prev_newline + 1
	+
	+
	+
	+def DeleteLinesWithBadVars(tmpl_list,
	+ delete_entire_template = False,
	+ newline_delimiter = '\n'):
	+ """
	+ Loop through the entries in a template,
	+ an alternating list of TextBlocks and VarRefs (tmpl_list).
	+ If a VarRef points to a leaf_node which no longer exists
	+ (ie. no longer in the corresponding category's .bindings list).
	+ Then delete the line it came from from the template (tmpl_list).
	+
	+ """
	+
	+ out_str_list = []
	+ i = 0
	+ while i < len(tmpl_list):
	+ entry = tmpl_list[i]
	+ if isinstance(entry, VarRef):
	+ var_ref = entry
	+ var_bindings = var_ref.nptr.cat_node.categories[var_ref.nptr.cat_name].bindings
	+ #if var_ref.nptr.leaf_node not in var_bindings:
	+ if var_ref.nptr.leaf_node.IsDeleted():
	+ if delete_entire_template:
	+ del tmpl_list[:]
	+ return 0
	+ else:
	+ i = DeleteLineFromTemplate(tmpl_list,
	+ i,
	+ newline_delimiter)
	+ else:
	+ i += 1
	+ else:
	+ i += 1
	+
	+
	+
	+
	+class TemplateLexer(TtreeShlex):
	+ """ This class extends the standard python lexing module, shlex, adding a
	+ new member function (ReadTemplate()), which can read in a block of raw text,
	+ (halting at an (non-escaped) terminal character), and split the text into
	+ alternating blocks of text and variables. (As far as this lexer is
	+ concerned, "variables" are simply tokens preceeded by $ or @ characters,
	+ and surrounded by optional curly-brackets {}.)
	+
	+ """
	+ def __init__(self,
	+ instream=None,
	+ infile=None,
	+ posix=False):
	+ TtreeShlex.__init__(self, instream, infile, posix)
	+ self.var_delim = '$@' #characters which can begin a variable name
	+ self.var_open_paren = '{' #optional parenthesis surround a variable
	+ self.var_close_paren = '}' #optional parenthesis surround a variable
	+ self.newline = '\n'
	+
	+ # Which characters belong in words?
	+ #
	+ # We want to allow these characters:
	+ # ./$@&%^!*~`-_:;?<>[]()
	+ # to appear inside the tokens that TtreeShlex.get_token()
	+ # retrieves (TtreeShlex.get_token() is used to read class
	+ # names, and instance names, and variable names)
	+ #
	+ # settings.lex.wordchars+='./$@&%^!*~`-_+:;?<>[]' #Allow these chars
	+ #
	+ # Ommisions:
	+ # Note: I left out quotes, whitespace, comment chars ('#'), and escape
	+ # characters ('\\') because they are also dealt with separately.
	+ # Those characters should not overlap with settings.lex.wordchars.
	+ #
	+ # Enabling unicode support requires that we override this choice
	+ # by specifying "lex.wordterminators" instead of "wordchars".
	+ #
	+ # lex.wordterminators should be the (printable) set inverse of lex.wordchars
	+ # I'm not sure which ascii characters are NOT included in the string above
	+ # (We need to figure that out, and put them in settings.lex.wordterminators)
	+ # To figure that out, uncomment the 8 lines below:
	+ #
	+ #self.wordterminators=''
	+ #for i in range(0,256):
	+ # c = chr(i)
	+ # if c not in self.wordchars:
	+ # self.wordterminators += c
	+ #sys.stderr.write('-------- wordterminators = --------\n')
	+ #sys.stderr.write(self.wordterminators+'\n')
	+ #sys.stderr.write('-----------------------------------\n')
	+ #
	+ # Here is the result:
	+ self.wordterminators = '(),={\|}' + \
	+ self.whitespace + \
	+ self.quotes + \
	+ self.escape + \
	+ self.commenters
	+ # Note:
	+ # self.whitespace = ' \t\r\n'
	+ # self.quotes = '\'"'
	+ # self.escape = '\\'
	+ # self.commenters = '#'
	+
	+ self.source_triggers=set(['include','import'])
	+ self.source_triggers_x=set(['import'])
	+
	+
	+
	+
	+ def GetSrcLoc(self):
	+ return OSrcLoc(self.infile, self.lineno)
	+
	+
	+ def ReadTemplate(self,
	+ simplify_output=False,
	+ terminators='}',
	+ other_esc_chars='{',
	+ keep_terminal_char = True):
	+ """
	+ ReadTemplate() reads a block of text (between terminators)
	+ and divides it into variables (tokens following a '$' or '@' character)
	+ and raw text. This is similar to pythons string.Template(),
	+ however it reads from streams (files), not strings, and it allows use
	+ of more complicated variable names with multiple variable delimiters
	+ (eg '$' and '@').
	+ This readline()-like member function terminates when reaching a
	+ user-specified terminator character character (second argument),
	+ or when variable (eg: "$var"$ is encountered). The result is
	+ a list of variable-separated text-blocks (stored in the first
	+ argument). For example, the string:
	+ "string with $var1 and $var2 variables.}" contains:
	+ "string with ",
	+ $var1,
	+ " and ",
	+ $var2,
	+ " variables.}"
	+ This simplifies the final process of rendering
	+ (substituting text into) the text blocks later on.
	+ Output:
	+ This function returns a list of (alternating) blocks of
	+ text, and variable names. Each entry in the list is either:
	+ 1) a text block:
	+ Raw text is copied from the source, verbatim, along with
	+ some additional data (filename and line numbers), to
	+ help retroactively identify where the text came from
	+ (in case a syntax error in the text is discovered later).
	+ In this case, the list entry is stored as a list
	+ The format (TextBlock) is similar to:
	+ [text_string, ((filenameA,lineBegin), (filenameB,lineEnd))],
	+ where the tuples, (filenameA,lineBegin) and (filenameB,lineEnd)
	+ denote the source file(s) from which the text was read, and
	+ line number at the beginning and ending of the text block.
	+ (This information is useful for generating helpful error
	+ messages. Note that the "TtreeShlex" class allows users to
	+ combine multiple files transparently into one stream using
	+ the "source" (or "sourcehook()") member. For this reason, it
	+ is possible, although unlikely, that the text-block
	+ we are reading could span multiple different files.)
	+ 2) a variable (for example "$var" or "${var}"):
	+ In this case, the list entry is stored in the "VarRef" format
	+ which is essentialy shown below:
	+ [[var_prefix, var_nptr, var_suffix], (filename,lineno)]
	+ where var_prefix and var_suffix are strings containing brackets
	+ and other text enclosing the variable name (and may be empty).
	+
	+ As an example, we consider a file named "datafile" which
	+ contains the text containing 2 text blocks and 1 variable:
	+ "some\n text\n before ${var}. Text after\n".
	+ ReadTemplate() will read this and return a list with 3 entries:
	+ [ ['some\n text\n before', (('datafile', 1), ('datafile', 3))],
	+ [['${', 'var', '}'], ('datafile', 3, 3)],
	+ ['Text after\n', (('datafile', 3), ('datafile', 4))] ]
	+
	+ Note that while parsing the text, self.lineno counter is
	+ incremented whenever a newline character is encountered.
	+ (Also: Unlike shlex.get_token(), this function does not
	+ delete commented text, or insert text from other files.)
	+
	+ Exceptional Cases:
	+ Terminator characters are ignored if they are part of a variable
	+ reference. (For example, the '}' in "${var}", is used to denote a
	+ bracketed variable, and does not cause ReadTemplate() to stop reading)
	+ OR if they are part of a two-character escape sequence
	+ (for example, '}' in "\}" does not cause terminate parsing).
	+ In that case, the text is considered normal text. (However the
	+ '\' character is also stripped out. It is also stripped out if it
	+ preceeds any characters in "other_esc_chars", which is
	+ the second argument. Otherwise it is left in the text block.)
	+
	+ """
	+ #print(' ReadTemplate('+terminators+') invoked at '+self.error_leader())
	+
	+ # The main loop of the parser reads only one variable at time.
	+ # The following variables keep track of where we are in the template.
	+ reading_var=False # Are we currently reading in the name of a variable?
	+
	+ prev_char_delim=False #True iff we just read a var_delim character like '$'
	+ escaped_state=False #True iff we just read a (non-escaped) esc character '\'
	+ var_paren_depth=0 # This is non-zero iff we are inside a
	+ # bracketed variable's name for example: "${var}"
	+ var_terminators = self.whitespace + self.newline + self.var_delim + '{}'
	+
	+ tmpl_list = [] # List of alternating tuples of text_blocks and
	+ # variable names (see format comment above)
	+ # This list will be returned to the caller.
	+
	+ #sys.stderr.write('report_progress='+str(report_progress))
	+
	+ prev_filename = self.infile
	+ prev_lineno = self.lineno
	+ var_prefix = ''
	+ var_descr_plist = []
	+ var_suffix = ''
	+ text_block_plist = []
	+
	+ done_reading = False
	+
	+ while not done_reading:
	+
	+ terminate_text = False
	+ terminate_var = False
	+ #delete_prior_escape = False
	+
	+ next_char = self.instream.read(1)
	+
	+
	+ #print(' ReadTemplate() next_char=\''+next_char+'\' at '+self.error_leader()+' esc='+str(escaped_state)+', pvar='+str(prev_char_delim)+', paren='+str(var_paren_depth))
	+
	+
	+
	+
	+ # Count newlines:
	+ if next_char in self.newline:
	+ self.lineno += 1
	+
	+ # Check for end-of-file:
	+ if next_char == '':
	+
	+ if escaped_state:
	+ raise InputError('Error: in '+self.error_leader()+'\n\n'
	+ 'No escaped character.')
	+ if reading_var:
	+ terminate_var = True
	+ else:
	+ terminate_text = True
	+
	+ done_reading = True
	+
	+
	+ # --- Now process the character: ---
	+
	+
	+ # What we do next depends on which "mode" we are in.
	+ # If we are reading a regular text block (reading_var == False),
	+ # then we keep appending characters onto the end of "text_block",
	+ # checking for terminal characters, or variable delimiters.
	+ # If we are reading a variable name (reading_var == True),
	+ # then we append characters to the end of "var_descr_plist[]",
	+ # checking for variable terminator characters, as well as
	+ # parenthesis (some variables are surrounded by parenthesis).
	+
	+ elif reading_var:
	+
	+ if next_char in terminators:
	+ #sys.stdout.write(' ReadTemplate() readmode found terminator.\n')
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent terminating
	+ # string prematurely, so delete the '\' character.
	+ #delete_prior_escape = True
	+ if not (next_char in self.var_close_paren):
	+ del var_descr_plist[-1]
	+ var_descr_plist.append(next_char)
	+
	+ elif not ((var_paren_depth>0) and (next_char in self.var_close_paren)):
	+ terminate_var = True
	+ done_reading = True
	+
	+ if next_char in self.var_open_paren: # eg: next_char == '{'
	+ #sys.stdout.write(' ReadTemplate() readmode found {.\n')
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent
	+ # interpreting '{' as a variable prefix
	+ #delete_prior_escape=True # so delete the '\' character
	+ del var_descr_plist[-1]
	+ var_descr_plist.append(next_char)
	+ else:
	+ # "${var}" is a valid way to refer to a variable
	+ if prev_char_delim:
	+ var_prefix += next_char
	+ var_paren_depth = 1
	+ # "${{var}}" is also a valid way to refer to a variable,
	+ # (although strange), but "$va{r}" is not.
	+ # Parenthesis (in bracketed variable names) must
	+ # immediately follow the '$' character (as in "${var}")
	+ elif var_paren_depth > 0:
	+ var_paren_depth += 1
	+
	+ elif next_char in self.var_close_paren:
	+ #sys.stdout.write(' ReadTemplate() readmode found }.\n')
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent
	+ # interpreting '}' as a variable suffix,
	+ #delete_prior_escape=True #so skip the '\' character
	+ if (next_char not in terminators):
	+ del var_descr_plist[-1]
	+ var_descr_plist.append(next_char)
	+ else:
	+ if var_paren_depth > 0:
	+ var_paren_depth -= 1
	+ if var_paren_depth == 0:
	+ var_suffix = next_char
	+ terminate_var = True
	+
	+ elif next_char in var_terminators:
	+ #sys.stdout.write(' ReadTemplate() readmode found var_terminator \"'+next_char+'\"\n')
	+ if (escaped_state or (var_paren_depth>0)):
	+ # In this case, the '\' char was only to prevent
	+ # interpreting next_char as a variable terminator
	+ #delete_prior_escape = True # so skip the '\' character
	+ del var_descr_plist[-1]
	+ var_descr_plist.append(next_char)
	+ else:
	+ terminate_var = True
	+
	+ elif next_char in self.var_delim: # such as '$'
	+ #sys.stdout.write(' ReadTemplate() readmode found var_delim.\n')
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent
	+ # interpreting '$' as a new variable name
	+ #delete_prior_escape = True # so skip the '\' character
	+ del var_descr_plist[-1]
	+ var_descr_plist.append(next_char)
	+ else:
	+ prev_var_delim = True
	+ # Then we are processing a new variable name
	+ terminate_var = True
	+ else:
	+ var_descr_plist.append(next_char)
	+ prev_char_delim = False
	+
	+
	+ else: # begin else clause for "if reading_var:"
	+
	+ # Then we are reading a text_block
	+
	+ if next_char in terminators:
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent terminating
	+ # string prematurely, so delete the '\' character.
	+ #delete_prior_escape = True
	+ del text_block_plist[-1]
	+ text_block_plist.append(next_char)
	+ else:
	+ terminate_text = True
	+ done_reading = True
	+
	+ elif next_char in self.var_delim: # such as '$'
	+ if escaped_state:
	+ # In this case, the '\' char was only to prevent
	+ # interpreting '$' as a variable prefix.
	+ #delete_prior_escape=True #so delete the '\' character
	+ del text_block_plist[-1]
	+ text_block_plist.append(next_char)
	+ else:
	+ prev_char_delim = True
	+ reading_var = True
	+ var_paren_depth = 0
	+ terminate_text = True
	+ else:
	+ text_block_plist.append(next_char)
	+ #TO DO: use "list_of_chars.join()" instead of '+='
	+ prev_char_delim = False # the previous character was not '$'
	+
	+
	+ # Now deal with "other_esc_chars"
	+ #if escaped_state and (next_char in other_esc_chars):
	+
	+ if escaped_state and (next_char in other_esc_chars):
	+ if reading_var:
	+ #sys.stdout.write(' ReadTemplate: var_descr_str=\''+''.join(var_descr_plist)+'\'\n')
	+ assert(var_descr_plist[-2] in self.escape)
	+ del var_descr_plist[-2]
	+ else:
	+ #sys.stdout.write(' ReadTemplate: text_block=\''+''.join(text_block_plist)+'\'\n')
	+ assert(text_block_plist[-2] in self.escape)
	+ del text_block_plist[-2]
	+
	+
	+ if terminate_text:
	+ #sys.stdout.write('ReadTemplate() appending: ')
	+ #sys.stdout.write(text_block)
	+
	+ #tmpl_list.append( [text_block,
	+ # ((prev_filename, prev_lineno),
	+ # (self.infile, self.lineno))] )
	+
	+ if simplify_output:
	+ tmpl_list.append(''.join(text_block_plist))
	+ else:
	+ tmpl_list.append(TextBlock(''.join(text_block_plist),
	+ OSrcLoc(prev_filename, prev_lineno),
	+ OSrcLoc(self.infile, self.lineno)))
	+ if not done_reading:
	+ # The character that ended the text block
	+ # was a variable delimiter (like '$'), in which case
	+ # we should put it (next_char) in the variable's prefix.
	+ var_prefix = next_char
	+ else:
	+ var_prefix = ''
	+ var_descr_plist = []
	+ var_suffix = ''
	+ prev_filename = self.infile
	+ prev_lineno = self.lineno
	+ del text_block_plist
	+ text_block_plist = []
	+ #gc.collect()
	+
	+
	+ elif terminate_var:
	+ # Print an error if we terminated in the middle of
	+ # an incomplete variable name:
	+ if prev_char_delim:
	+ raise InputError('Error: in '+self.error_leader()+'\n\n'
	+ 'Null variable name.')
	+ if var_paren_depth > 0:
	+ raise InputError('Error: in '+self.error_leader()+'\n\n'
	+ 'Incomplete bracketed variable name.')
	+
	+ var_descr_str = ''.join(var_descr_plist)
	+
	+ # Now check for variable format modifiers,
	+ # like python's ".rjust()" and ".ljust()".
	+ # If present, then put these in the variable suffix.
	+ if ((len(var_descr_plist)>0) and (var_descr_plist[-1]==')')):
	+ #i = len(var_descr_plist)-1
	+ #while i >= 0:
	+ # if var_descr_plist[i] == '(':
	+ # break
	+ # i -= 1
	+ i = var_descr_str.rfind('(')
	+ if (((i-6) >= 0) and
	+ ((var_descr_str[i-6:i] == '.rjust') or
	+ (var_descr_str[i-6:i] == '.ljust'))):
	+ var_suffix =''.join(var_descr_plist[i-6:])+var_suffix
	+ #var_descr_plist = var_descr_plist[:i-6]
	+ var_descr_str = var_descr_str[:i-6]
	+
	+ # Process any special characters in the variable name
	+ var_descr_str = EscCharStrToChar(var_descr_str)
	+
	+ #tmpl_list.append( [[var_prefix, var_descr_str, var_suffix],
	+ # (self.infile, self.lineno)] )
	+ if simplify_output:
	+ tmpl_list.append(var_prefix + var_descr_str + var_suffix)
	+ else:
	+ tmpl_list.append( VarRef(var_prefix, var_descr_str, var_suffix,
	+ OSrcLoc(self.infile, self.lineno)) )
	+
	+ #if report_progress:
	+ #sys.stderr.write(' parsed variable '+var_prefix+var_descr_str+var_suffix+'\n')
	+
	+ #sys.stdout.write('ReadTemplate() appending: ')
	+ #print(var_prefix + var_descr_str + var_suffix)
	+
	+ del var_descr_plist
	+ del var_descr_str
	+
	+ prev_filename = self.infile
	+ prev_lineno = self.lineno
	+ var_prefix = ''
	+ var_descr_plist = []
	+ var_suffix = ''
	+ # Special case: Variable delimeters like '$'
	+ # terminate the reading of variables,
	+ # but they also signify that a new
	+ # variable is being read.
	+ if next_char in self.var_delim:
	+ # Then we are processing a new variable name
	+ prev_var_delim = True
	+ reading_var = True
	+ var_paren_depth = 0
	+ var_prefix = next_char
	+
	+ elif next_char in self.var_close_paren:
	+ del text_block_plist
	+ text_block_plist = []
	+ #gc.collect()
	+ prev_var_delim = False
	+ reading_var = False
	+
	+ else:
	+ # Generally, we don't want to initialize the next text block
	+ # with the empty string. Consider that whatever character
	+ # caused us to stop reading the previous variable and append
	+ # it to the block of text that comes after.
	+ del text_block_plist
	+ text_block_plist = [next_char]
	+ #gc.collect()
	+ prev_var_delim = False
	+ reading_var = False
	+
	+
	+ # If we reached the end of the template (and the user requests it),
	+ # then the terminal character can be included in the list
	+ # of text_blocks to be returned to the caller.
	+ if done_reading and keep_terminal_char:
	+ #sys.stdout.write('ReadTemplate() appending: \''+next_char+'\'\n')
	+ # Here we create a new text block which contains only the
	+ # terminal character (next_char).
	+ #tmpl_list.append( [next_char,
	+ # ((self.infile, self.lineno),
	+ # (self.infile, self.lineno))] )
	+ if simplify_output:
	+ tmpl_list.append(next_char)
	+ else:
	+ tmpl_list.append(TextBlock(next_char,
	+ OSrcLoc(self.infile, self.lineno),
	+ OSrcLoc(self.infile, self.lineno)))
	+
	+ if escaped_state:
	+ escaped_state = False
	+ else:
	+ if next_char in self.escape:
	+ escaped_state = True
	+
	+ #print("* TMPL_LIST0 = *", tmpl_list)
	+ return tmpl_list # <- return value stored here
	+
	+
	+
	+
	+ def GetParenExpr(self, prepend_str='', left_paren='(', right_paren=')'):
	+ """ GetParenExpr() is useful for reading in strings
	+ with nested parenthesis and spaces.
	+ This function can read in the entire string:
	+
	+ .trans(0, 10.0sin(30), 10.0cos(30))
	+
	+ (Because I was too lazy to write this correctly...)
	+ Spaces are currently stripped out of the expression.
	+ (...unless surrounded by quotes) The string above becomes:
	+
	+ ".trans(0,10.0sin(30),10.0cos(30))"
	+
	+ Sometimes the caller wants to prepend some text to the beginning
	+ of the expression (which may contain parenthesis). For this
	+ reason, an optional first argument ("prepend_str") can be
	+ provided. By default it is empty.
	+
	+ """
	+ orig_wordterm = self.wordterminators
	+ self.wordterminators = self.wordterminators.replace(left_paren,'').replace(right_paren,'')
	+
	+ token = self.get_token()
	+ if ((token == '') or
	+ (token == self.eof)):
	+ return prepend_str
	+
	+
	+ expr_str = prepend_str + token
	+
	+ #if (expr_str.find(left_paren) == -1):
	+ # raise InputError('Error near or before '+self.error_leader()+'\n'
	+ # 'Expected an open-paren (\"'+prepend_str+left_paren+'\") before this point.\n')
	+ # return expr_str
	+
	+ paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
	+ while ((len(expr_str) == 0) or (paren_depth > 0)):
	+ token = self.get_token()
	+ if ((type(token) is not str) or
	+ (token == '')):
	+ raise InputError('Error near or before '+self.error_leader()+'\n'
	+ 'Invalid expression: \"'+expr_str+'\"')
	+ expr_str += token
	+ paren_depth = expr_str.count(left_paren) - expr_str.count(right_paren)
	+ if (paren_depth != 0):
	+ raise InputError('Error near or before '+self.error_leader()+'\n'
	+ 'Invalid expression: \"'+expr_str+'\"')
	+ self.wordterminators = orig_wordterm
	+ return expr_str
	+
	+
	+
	+
	+
	+
	+
	+
	+
	+
	+if __name__ == '__main__':
	+ if len(sys.argv) == 1:
	+ lexer = TtreeShlex()
	+ else:
	+ file = sys.argv[1]
	+ lexer = TtreeShlex(open(file), file)
	+ while 1:
	+ tt = lexer.get_token()
	+ if tt:
	+ print("Token: " + repr(tt))
	+ else:
	+ break
	diff --git a/tools/moltemplate/src/ttree_matrix_stack.py b/tools/moltemplate/src/ttree_matrix_stack.py
	new file mode 100644
	index 000000000..d5b1944b7
	--- /dev/null
	+++ b/tools/moltemplate/src/ttree_matrix_stack.py
	@@ -0,0 +1,618 @@
	+# Author: Andrew Jewett (jewett.aij at g mail)
	+# http://www.chem.ucsb.edu/~sheagroup
	+# License: 3-clause BSD License (See LICENSE.TXT)
	+# Copyright (c) 2012, Regents of the University of California
	+# All rights reserved.
	+
	+from collections import deque
	+from array import array
	+from ttree_lex import *
	+#import sys
	+
	+def MultMat(dest, A, B):
	+ """ Multiply two matrices together. Store result in "dest".
	+
	+ """
	+ I = len(A)
	+ J = len(B[0])
	+ K = len(B) # or len(A[0])
	+ for i in range(0,I):
	+ for j in range(0,J):
	+ dest[i][j] = 0.0
	+ for k in range(0,K):
	+ dest[i][j] += A[i][k] * B[k][j]
	+
	+
	+def MatToStr(M):
	+ strs = []
	+ for i in range(0, len(M)):
	+ for j in range(0, len(M[i])):
	+ strs.append(str(M[i][j])+' ')
	+ strs.append('\n')
	+ return(''.join(strs))
	+
	+
	+def LinTransform(dest, M, x):
	+ """ Multiply matrix M by 1-dimensioal array (vector) "x" (from the right).
	+ Store result in 1-dimensional array "dest".
	+ In this function, wetreat "x" and "dest" as a column vectors.
	+ (Not row vectors.)
	+
	+ """
	+ I = len(A)
	+ J = len(x)
	+ for i in range(0,I):
	+ dest[i] = 0.0
	+ for j in range(0,J):
	+ dest[i] += M[i][j] * x[j]
	+
	+
	+def AffineTransform(dest, M, x):
	+ """ This function performs an affine transformation on vector "x".
	+ Multiply 3-dimensional vector "x" by first three columns of 3x4
	+ matrix M. Add to this the final column of M. Store result in "dest":
	+ dest[0] = M[0][0]x[0] + M[0][1]x[1] + M[0][2]*x[2] + M[0][3]
	+ dest[1] = M[1][0]x[0] + M[1][1]x[1] + M[1][2]*x[2] + M[1][3]
	+ dest[2] = M[2][0]x[0] + M[2][1]x[1] + M[2][2]*x[2] + M[2][3]
	+
	+ """
	+ D = len(M)
	+ #assert(len(M[0]) == D+1)
	+ for i in range(0,D):
	+ dest[i] = 0.0
	+ for j in range(0,D):
	+ dest[i] += M[i][j] * x[j]
	+ dest[i] += M[i][D] #(translation offset stored in final column)
	+
	+
	+def AffineCompose(dest, M2, M1):
	+ """
	+ Multiplication for pairs of 3x4 matrices is technically undefined.
	+ However what we want to do is compose two affine transformations: M1 and M2
	+
	+ 3x4 matrices are used to define rotations/translations
	+ x' = M[0][0]x + M[0][1]y + M[0][2]*z + M[0][3]
	+ y' = M[1][0]x + M[1][1]y + M[1][2]*z + M[1][3]
	+ z' = M[2][0]x + M[2][1]y + M[2][2]*z + M[2][3]
	+
	+ We want to create a new 3x4 matrix representing an affine transformation
	+ (M2 M1), defined so that when (M2 M1) is applied to vector x, the result is
	+ M2 (M1 x). In other words:
	+ first, affine transformation M1 is applied to to x
	+ then, affine transformation M2 is applied to (M1 x)
	+
	+ """
	+
	+ D = len(M1)
	+ #assert(len(M1[0]) == D+1)
	+ #assert(len(M2[0]) == D+1)
	+ for i in range(0, D):
	+ dest[i][D] = 0.0
	+ for j in range(0, D+1):
	+ dest[i][j] = 0.0
	+ for k in range(0, D):
	+ dest[i][j] += M2[i][k] * M1[k][j]
	+ dest[i][D] += M2[i][D]
	+
	+def CopyMat(dest, source):
	+ for i in range(0, len(source)):
	+ for j in range(0, len(source[i])):
	+ dest[i][j] = source[i][j]
	+
	+
	+class AffineStack(object):
	+ """
	+ This class defines a matrix stack used to define compositions of affine
	+ transformations of 3 dimensional coordinates (rotation and translation).
	+ Affine transformations are represented using 3x4 matrices.
	+ (Coordinates of atoms are thought of as column vectors: [[x],[y],[z]],
	+ although they are represented internally in the more ordinary way [x,y,z].
	+ To aplly an affine transformation to a vector, multiply the vector
	+ by the matrix, from the left-hand side, as explained in the comments for:
	+ AffineTransform(dest, M, x)
	+ Note: The last column of the 3x4 matrix stores a translational offset.
	+ This bears similarity with the original OpenGL matrix stack
	+ http://content.gpwiki.org/index.php/OpenGL:Tutorials:Theory
	+ (OpenGL uses 4x4 matrices. We don't need the final row of these matrices,
	+ because in OpenGL, these rows are used for perspective transformations.)
	+ http://en.wikipedia.org/wiki/Homogeneous_coordinates#Use_in_computer_graphics
	+
	+ """
	+ def __init__(self):
	+ self.stack = None
	+ self.M = None
	+ self._tmp = None
	+ self.Clear()
	+
	+ def Clear(self):
	+ self.stack = deque([])
	+ self.M = [[1.0, 0.0, 0.0, 0.0],
	+ [0.0, 1.0, 0.0, 0.0],
	+ [0.0, 0.0, 1.0, 0.0]] # (identity, initially)
	+ self._tmp = [[1.0, 0.0, 0.0, 0.0],
	+ [0.0, 1.0, 0.0, 0.0],
	+ [0.0, 0.0, 1.0, 0.0]]
	+
	+ def PushRight(self, M):
	+ #Push a copy of matrix self.M onto the stack
	+ # We make no distinction between "right" and "left" here.
	+ # All transformations are pushed onto the stack in the same way.
	+ # (The "right" and "left" refer to whether the matrix is multiplied
	+ # on the right of left hand side. Because not all matrices need be
	+ # invertible, we require that matrices be popped from the stack
	+ # in the reverse order they were pushed. This prevents the ability
	+ # to push and pop matrices to either end of the stack in an arbitrary
	+ # order (like append(), appendleft(), pop(), popleft()).)
	+ self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
	+ for i in range(0,len(self.M))])
	+ # The "Right" and "Left" refer to whether the new matrix is multiplied
	+ # on the right or left side of the culmulatie matrix product.
	+ AffineCompose(self._tmp, self.M, M) # Afterwards, self._tmp = self.M * M
	+
	+ #sys.stderr.write('DEBUG: PushLeft()\n' +
	+ # MatToStr(self._tmp) + '\n = \n' +
	+ # MatToStr(M) + '\n * \n' +
	+ # MatToStr(self.M) + '\n')
	+
	+ CopyMat(self.M, self._tmp) # Copy self._tmp into self.M
	+
	+
	+ def PushLeft(self, M):
	+ #Push a copy of matrix self.M onto the stack
	+ # We make no distinction between right and left here.
	+ # All transformations are pushed onto the stack in the same way.
	+ # (The "right" and "left" refer to whether the matrix is multiplied
	+ # on the right of left hand side. Because not all matrices need be
	+ # invertible, we require that matrices be popped from the stack
	+ # in the reverse order they were pushed. This prevents the ability
	+ # to push and pop matrices to either end of the stack in an arbitrary
	+ # order (like append(), appendleft(), pop(), popleft()).)
	+ self.stack.append([[self.M[i][j] for j in range(0,len(self.M[i]))]
	+ for i in range(0,len(self.M))])
	+ # The "Right" and "Left" refer to whether the new matrix is multiplied
	+ # on the right or left side of the culmulatie matrix product.
	+ AffineCompose(self._tmp, M, self.M) # Afterwards, self._tmp = M * self.M
	+
	+ #sys.stderr.write('DEBUG: PushLeft()\n' +
	+ # MatToStr(self._tmp) + '\n = \n' +
	+ # MatToStr(M) + '\n * \n' +
	+ # MatToStr(self.M) + '\n')
	+
	+ CopyMat(self.M, self._tmp) # Copy self.tmp into self.M
	+
	+
	+ def Pop(self):
	+ CopyMat(self.M, self.stack.pop())
	+ # (No need to return a matrix,"self.M",after popping.
	+ # The caller can directly access self.M later.)
	+ #return self.M
	+
	+
	+ def PopRight(self):
	+ self.Pop()
	+
	+
	+ def PopLeft(self):
	+ self.Pop()
	+
	+ def PushCommandsRight(self,
	+ text, # text containing affine transformation commands
	+ # The next two arguments are optional:
	+ src_loc = OSrcLoc(), # for debugging
	+ xcm = None): # position of center of object
	+ """Generate affine transformation matrices from simple text commands
	+ (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
	+ Chains of "rotcm", "movecm", "rot", and "move" commands
	+ can also be strung together:
	+ \"rotcm(90,0,0,1).move(0,5.0,0)\"
	+ Commands ending in \"cm\" are carried out relative to center-of-mass
	+ (average position) of the object, and consequently require
	+ an additional argument (\"xcm\").
	+
	+ """
	+ self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm))
	+
	+ def PushCommandsLeft(self,
	+ text, # text containing affine transformation commands
	+ # The next two arguments are optional:
	+ src_loc = OSrcLoc(), # for debugging
	+ xcm = None): # position of center of object
	+ self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm))
	+
	+
	+ def __len__(self):
	+ return 1 + len(self.stack)
	+
	+
	+ @staticmethod
	+ def CommandsToMatrix(text, # text containing affine transformation commands
	+ src_loc = OSrcLoc(), # for debugging
	+ xcm = None): # position of center of object
	+ Mdest=[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
	+ M =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
	+ Mtmp =[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0]]
	+
	+ transform_commands = text.split(').')
	+ for transform_str in transform_commands:
	+ if transform_str.find('move(') == 0:
	+ i_paren_close = transform_str.find(')')
	+ if i_paren_close == -1:
	+ i_paren_close = len(transform_str)
	+ args = transform_str[5:i_paren_close].split(',')
	+ if (len(args) != 3):
	+ raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ ' Invalid command: \"'+transform_str+'\"\n'
	+ ' This command requires 3 numerical arguments.')
	+ M = [[1.0, 0.0, 0.0, float(args[0])],
	+ [0.0, 1.0, 0.0, float(args[1])],
	+ [0.0, 0.0, 1.0, float(args[2])]]
	+ AffineCompose(Mtmp, M, Mdest)
	+ CopyMat(Mdest, Mtmp)
	+
	+ #if transform_str.find('movecm(') == 0:
	+ # # assert(xcm != None)
	+ # i_paren_close = transform_str.find(')')
	+ # if i_paren_close == -1:
	+ # i_paren_close = len(transform_str)
	+ # args = transform_str[8:i_paren_close].split(',')
	+ # if (len(args) != 3):
	+ # raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ # ' Invalid command: \"'+transform_str+'\"\n'
	+ # ' This command requires 3 numerical arguments.')
	+ # M = [[1.0, 0.0, 0.0, float(args[0])-(xcm[0])],
	+ # [0.0, 1.0, 0.0, float(args[1])-(xcm[1])],
	+ # [0.0, 0.0, 1.0, float(args[2])-(xcm[2])]]
	+ # AffineCompose(Mtmp, M, Mdest)
	+ # CopyMat(Mdest, Mtmp)
	+
	+ elif transform_str.find('rot(') == 0:
	+ i_paren_close = transform_str.find(')')
	+ if i_paren_close == -1:
	+ i_paren_close = len(transform_str)
	+ args = transform_str[4:i_paren_close].split(',')
	+ center_v = None
	+ if (len(args) == 7):
	+ center_v = [float(args[4]), float(args[5]), float(args[6])]
	+ elif (len(args) != 4):
	+ raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ ' Invalid command: \"'+transform_str+'\"\n'
	+ ' This command requires either 4 or 7 numerical arguments. Either:\n'
	+ ' rot(angle, axisX, axisY, axiZ) or \n'
	+ ' rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)')
	+ M[0][3] = 0.0 #RotMatAXYZ() only modifies 3x3 submatrix of M
	+ M[1][3] = 0.0 #The remaining final column must be zeroed by hand
	+ M[2][3] = 0.0
	+ RotMatAXYZ(M,
	+ float(args[0])*math.pi/180.0,
	+ float(args[1]),
	+ float(args[2]),
	+ float(args[3]))
	+ if (center_v == None):
	+ AffineCompose(Mtmp, M, Mdest)
	+ CopyMat(Mdest, Mtmp)
	+ else:
	+ # Move "center_v" to the origin
	+ moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]],
	+ [0.0, 1.0, 0.0, -center_v[1]],
	+ [0.0, 0.0, 1.0, -center_v[2]]]
	+ AffineCompose(Mtmp, moveCentToOrig, Mdest)
	+ CopyMat(Mdest, Mtmp)
	+ # Rotate the coordinates (relative to the origin)
	+ AffineCompose(Mtmp, M, Mdest) # M is the rotation matrix
	+ CopyMat(Mdest, Mtmp)
	+ # Move the origin back to center_v
	+ moveCentBack = [[1.0, 0.0, 0.0, center_v[0]],
	+ [0.0, 1.0, 0.0, center_v[1]],
	+ [0.0, 0.0, 1.0, center_v[2]]]
	+ AffineCompose(Mtmp, moveCentBack, Mdest)
	+ CopyMat(Mdest, Mtmp)
	+
	+
	+ # # elif transform_str.find('rotcm(') == 0:
	+ # # assert(xcm != None)
	+ # # i_paren_close = transform_str.find(')')
	+ # # if i_paren_close == -1:
	+ # # i_paren_close = len(transform_str)
	+ # # args = transform_str[6:i_paren_close].split(',')
	+ # # if (len(args) != 4):
	+ # # raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ # # ' Invalid command: \"'+transform_str+'\"\n'
	+ # # ' This command requires 4 numerical arguments.')
	+ # #
	+ # # moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
	+ # # [0.0, 1.0, 0.0, -xcm[1]],
	+ # # [0.0, 0.0, 1.0, -xcm[2]]]
	+ # # AffineCompose(Mtmp, moveCMtoOrig, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+ # # M[0][3] = 0.0#RotMatAXYZ() only modifies 3x3 submatrix of M
	+ # # M[1][3] = 0.0#The remaining final column must be zeroed by hand
	+ # # M[2][3] = 0.0
	+ # # RotMatAXYZ(M,
	+ # # float(args[0])*math.pi/180.0,
	+ # # float(args[1]),
	+ # # float(args[2]),
	+ # # float(args[3]))
	+ # # AffineCompose(Mtmp, M, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+ # # moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
	+ # # [0.0, 1.0, 0.0, xcm[1]],
	+ # # [0.0, 0.0, 1.0, xcm[2]]]
	+ # # AffineCompose(Mtmp, moveCmBack, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+
	+ elif transform_str.find('scale(') == 0:
	+ i_paren_close = transform_str.find(')')
	+ if i_paren_close == -1:
	+ i_paren_close = len(transform_str)
	+ args = transform_str[6:i_paren_close].split(',')
	+
	+ if (len(args) == 1):
	+ scale_v = [float(args[0]), float(args[0]), float(args[0])]
	+ center_v = [0.0, 0.0, 0.0]
	+ elif (len(args) == 3):
	+ scale_v = [float(args[0]), float(args[1]), float(args[2])]
	+ center_v = [0.0, 0.0, 0.0]
	+ elif (len(args) == 4):
	+ scale_v = [float(args[0]), float(args[0]), float(args[0])]
	+ center_v = [float(args[1]), float(args[2]), float(args[3])]
	+ elif (len(args) == 6):
	+ scale_v = [float(args[0]), float(args[1]), float(args[2])]
	+ center_v = [float(args[3]), float(args[4]), float(args[5])]
	+ else:
	+ raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ ' Invalid command: \"'+transform_str+'\"\n'
	+ ' This command requires either 1, 3, 4, or 6 numerical arguments. Either:\n'
	+ ' scale(ratio), or \n'
	+ ' scale(ratioX, ratioY, ratioZ),\n'
	+ ' scale(ratio, centerX, centerY, centerZ), or\n'
	+ ' scale(ratioX, ratioY, ratioZ, centerX, centerY, centerZ)')
	+
	+ ScaleMat(M, scale_v)
	+
	+ # Now worry about translation:
	+ for d in range(0, 3):
	+ M[d][3] = center_v[d] * (1.0 - scale_v[d])
	+
	+ AffineCompose(Mtmp, M, Mdest)
	+ CopyMat(Mdest, Mtmp)
	+
	+ # # elif transform_str.find('scalecm(') == 0:
	+ # # assert(xcm != None)
	+ # # i_paren_close = transform_str.find(')')
	+ # # if i_paren_close == -1:
	+ # # i_paren_close = len(transform_str)
	+ # # args = transform_str[8:i_paren_close].split(',')
	+ # #
	+ # # moveCMtoOrig = [[1.0, 0.0, 0.0, -xcm[0]],
	+ # # [0.0, 1.0, 0.0, -xcm[1]],
	+ # # [0.0, 0.0, 1.0, -xcm[2]]]
	+ # # AffineCompose(Mtmp, moveCMtoOrig, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+ # #
	+ # # M[0][3] = 0.0 #ScaleMat() only modifies 3x3 submatrix of M
	+ # # M[1][3] = 0.0 #The remaining final column must be zeroed by hand
	+ # # M[2][3] = 0.0
	+ # # if (len(args) == 1):
	+ # # ScaleMat(M, args[0])
	+ # # elif (len(args) == 3):
	+ # # ScaleMat(M, args)
	+ # # else:
	+ # # raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ # # ' Invalid command: \"'+transform_str+'\"\n'
	+ # # ' This command requires either 1 or 3 numerical arguments.')
	+ # #
	+ # # AffineCompose(Mtmp, M, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+ # # moveCmBack = [[1.0, 0.0, 0.0, xcm[0]],
	+ # # [0.0, 1.0, 0.0, xcm[1]],
	+ # # [0.0, 0.0, 1.0, xcm[2]]]
	+ # # AffineCompose(Mtmp, moveCmBack, Mdest)
	+ # # CopyMat(Mdest, Mtmp)
	+
	+ else:
	+ raise InputError('Error near '+ErrorLeader(src_loc.infile, src_loc.lineno)+':\n'
	+ ' Unknown transformation command: \"'+transform_str+'\"\n')
	+
	+
	+ return Mdest
	+
	+
	+
	+
	+class MultiAffineStack(object):
	+ def __init__(self, which_stack=None):
	+ self.tot_stack = None
	+ self.stack_lookup = None
	+ self.stack_keys = None
	+ self.stacks = None
	+ self.M = None
	+ self.error_if_substack_empty = False
	+ self.Clear()
	+
	+ def Clear(self):
	+ self.tot_stack = AffineStack()
	+ self.stack_lookup = {}
	+ self.stack_keys = deque([])
	+ self.stacks = deque([])
	+ self.M = self.tot_stack.M
	+ self.error_if_substack_empty = False
	+
	+ def _Update(self):
	+ self.tot_stack.Clear()
	+ self.M = self.tot_stack.M
	+ assert(len(self.stacks) > 0)
	+ for stack in self.stacks:
	+ self.tot_stack.PushRight(stack.M)
	+
	+ def PushStack(self, which_stack):
	+ stack = AffineStack()
	+ self.stack_keys.append(which_stack)
	+ self.stack_lookup[which_stack] = stack
	+ self.stacks.append(stack)
	+ self.tot_stack.PushRight(stack.M)
	+
	+ def PopStack(self):
	+ assert(len(self.stacks) > 0)
	+ self.tot_stack.PopRight()
	+ which_stack = self.stack_keys.pop()
	+ del self.stack_lookup[which_stack]
	+ self.stacks.pop()
	+
	+ def Push(self, M, which_stack=None, right_not_left = True):
	+ if len(self.stacks) == 0:
	+ self.PushStack(which_stack)
	+ if which_stack == None:
	+ stack = self.stacks[-1]
	+ if right_not_left:
	+ stack.PushRight(M) # This should copy the matrix M into stack.M
	+ else:
	+ stack.PushLeft(M)
	+ else:
	+ stack = self.stack_lookup[which_stack]
	+ if right_not_left:
	+ stack.PushRight(M)
	+ else:
	+ stack.PushLeft(M)
	+ if stack == self.stacks[-1]:
	+ self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
	+ # Note: Always use tot_stack.PopRight (even if right_not_left=False)
	+ self.tot_stack.PushRight(stack.M) # with the the updated version.
	+ # Note: We could call self._Update(M) here, but that is slower.
	+ else:
	+ self._Update()
	+
	+ def PushRight(self, M, which_stack=None):
	+ self.Push(M, which_stack, right_not_left=True)
	+
	+ def PushLeft(self, M, which_stack=None):
	+ self.Push(M, which_stack, right_not_left=False)
	+
	+ def PushCommandsRight(self,
	+ text, # text containing affine transformation commands
	+ # The next two arguments are optional:
	+ src_loc = OSrcLoc(), # for debugging
	+ xcm = None,
	+ which_stack=None): # position of center of object
	+ """Generate affine transformation matrices from simple text commands
	+ (such as \"rotcm(90,0,0,1)\" and \"move(0,5.0,0)".
	+ Chains of "rotcm", "movecm", "rot", and "move" commands
	+ can also be strung together:
	+ \"rotcm(90,0,0,1).move(0,5.0,0)\"
	+ Commands ending in \"cm\" are carried out relative to center-of-mass
	+ (average position) of the object, and consequently require
	+ an additional argument (\"xcm\").
	+
	+ """
	+ self.PushRight(AffineStack.CommandsToMatrix(text, src_loc, xcm),
	+ which_stack)
	+
	+ def PushCommandsLeft(self,
	+ text, # text containing affine transformation commands
	+ # The next two arguments are optional:
	+ src_loc = OSrcLoc(), # for debugging
	+ xcm = None, # position of center of object
	+ which_stack = None):
	+ self.PushLeft(AffineStack.CommandsToMatrix(text, src_loc, xcm),
	+ which_stack)
	+
	+
	+
	+ def Pop(self, which_stack=None, right_not_left=True):
	+ #empty_stack_error = False
	+
	+ if which_stack == None:
	+ stack = self.stacks[-1]
	+ if len(stack) >= 1:
	+ if right_not_left:
	+ stack.PopRight()
	+ else:
	+ stack.PopLeft()
	+ # Note: We could call self._Update(M) here, but that is slower
	+ self.tot_stack.PopRight() #Replace the last matrix on self.tot_stack
	+ # Note: Always use tot_stack.PopRight (even if right_not_left=False)
	+ self.tot_stack.PushRight(stack.M) # with the the updated version.
	+ else:
	+ assert(False)
	+ # OPTIONAL CODE BELOW AUTOMATICALLY INVOKES self.PopStack() WHEN
	+ # THE stacks[-1].stack IS EMPTY. PROBABLY DOES NOT WORK. IGNORE
	+ # if (not self.error_if_substack_empty):
	+ # if right_not_left:
	+ # assert(len(self.stacks) > 0)
	+ # self.PopStack()
	+ # else:
	+ # assert(False)
	+ # else:
	+ # empty_stack_error = True
	+
	+ else:
	+ stack = self.stack_lookup[which_stack]
	+ if len(stack) > 1:
	+ if right_not_left:
	+ stack.PopRight()
	+ else:
	+ stack.PopLeft()
	+ self._Update()
	+ else:
	+ assert(False)
	+ #empty_stack_error = True
	+
	+ def PopRight(self, which_stack=None):
	+ self.Pop(which_stack, right_not_left=True)
	+
	+ def PopLeft(self, which_stack=None):
	+ self.Pop(which_stack, right_not_left=True)
	+
	+
	+
	+
	+
	+
	+import math
	+
	+
	+def ScaleMat(dest, scale):
	+ for i in range(0, len(dest)):
	+ for j in range(0, len(dest[i])):
	+ dest[i][j] = 0.0
	+ if ((type(scale) is float) or (type(scale) is int)):
	+ for i in range(0, len(dest)):
	+ dest[i][i] = scale
	+ else:
	+ for i in range(0, len(dest)):
	+ dest[i][i] = scale[i]
	+
	+
	+def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z):
	+ r = math.sqrt(axis_xaxis_x + axis_yaxis_y + axis_z*axis_z)
	+ X = axis_x / r
	+ Y = axis_y / r
	+ Z = axis_z / r
	+
	+ #angle *= math.pi/180.0 # "angle" is assumed to be in degrees
	+ # on second thought, let the caller worry about angle units.
	+ c = math.cos(angle)
	+ s = math.sin(angle)
	+
	+ dest[0][0] = XX(1-c) + c
	+ dest[1][1] = YY(1-c) + c
	+ dest[2][2] = ZZ(1-c) + c
	+
	+ dest[0][1] = XY(1-c) - Z*s
	+ dest[0][2] = XZ(1-c) + Y*s
	+
	+ dest[1][0] = YX(1-c) + Z*s
	+ dest[2][0] = ZX(1-c) - Y*s
	+
	+ dest[1][2] = YZ(1-c) - X*s
	+ dest[2][1] = ZY(1-c) + X*s
	+
	+ # formula from these sources:
	+ # http://inside.mines.edu/~gmurray/ArbitraryAxisRotation/
	+ # also check
	+ # http://www.manpagez.com/man/3/glRotate/
	+ # some pdb test commands:
	+ # from lttree_matrixstack import *
	+ # r = [[1.0,0.0,0.0], [0.0,1.0,0.0], [0.0,0.0,1.0]]
	+ # RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0)
	+
	+
	diff --git a/tools/moltemplate/src/ttree_render.py b/tools/moltemplate/src/ttree_render.py
	new file mode 100755
	index 000000000..da7a385a7
	--- /dev/null
	+++ b/tools/moltemplate/src/ttree_render.py
	@@ -0,0 +1,115 @@
	+#!/usr/bin/env python
	+
	+man_page_text = """
	+Usage (example):
	+
	+ttree_render.py ttree_assignments.txt < file.template > file.rendered
	+
	+The argument (ttree_assignments.txt) should be a 2-column file containing
	+ttree-style variables (1st column), and their values (bindings, 2nd column).
	+
	+This program reads a text file containing ttree-style variables,
	+substitutes the corresponding values stored in ttree_assignments.txt,
	+and prints out the new (rendered) text to the standard-out.
	+
	+"""
	+
	+
	+import sys
	+from ttree_lex import *
	+from ttree import *
	+import gc
	+
	+
	+g_file_name = __file__.split('/')[-1]
	+g_module_name = g_file_name
	+if g_file_name.rfind('.py') != -1:
	+ g_module_name = g_file_name[:g_file_name.rfind('.py')]
	+g_date_str = '2012-9-06'
	+g_version_str = '0.1'
	+g_program_name = g_file_name
	+#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
	+
	+
	+
	+try:
	+
	+ if (len(sys.argv) != 2):
	+ raise InputError('Error running \"'+__file__+'\"\n'
	+ ' Typical usage:\n'
	+ ' ttree_render.py ttree_assignments.txt < file.template > file.rendered\n'
	+ '\n'
	+ ' Missing argument.\n'
	+ ' Expected the name of a 2-column file containing\n'
	+ ' variable names and their bindings (values).\n'
	+ ' (This is likely a programmer error.\n'
	+ ' This script was not intended to be run by end users.)\n')
	+
	+ bindings_file_name = sys.argv[1]
	+ f = open(bindings_file_name)
	+ assignments = {}
	+
	+ #BasicUIReadBindingsStream(assignments, f, bindings_file_name)
	+
	+ # The line above is robust but it uses far too much memory.
	+ # This for loop below works for most cases.
	+ for line in f:
	+ #tokens = lines.strip().split()
	+ tokens = SplitQuotedString(line.strip()) # like split but handles quotes
	+ if len(tokens) != 2:
	+ continue
	+ assignments[tokens[0]] = tokens[1]
	+
	+ f.close()
	+ gc.collect()
	+
	+ lex = TemplateLexer(sys.stdin, '__standard_input_for_ttree_render__')
	+ lex.var_delim = '$@'
	+
	+ text_block_list = lex.ReadTemplate(simplify_output=True)
	+
	+ output = []
	+
	+ for entry in text_block_list:
	+ assert(isinstance(entry, str))
	+
	+ if ((len(entry) > 1) and (entry[0] in lex.var_delim)):
	+ if '.' in entry:
	+ ic = entry.find('.')
	+ var_name = entry[:ic]
	+ var_suffix = entry[ic:]
	+ else:
	+ var_name = entry
	+ var_suffix = ''
	+
	+ var_name = entry
	+ if var_name not in assignments:
	+ raise(InputError('Error at '+
	+ ErrorLeader(var_ref.src_loc.infile,
	+ var_ref.src_loc.lineno)+
	+ ' unknown variable:\n'
	+ ' \"'+var_name+'\"\n'))
	+ else:
	+ var_value = assignments[var_name]
	+
	+ format_fname, args = ExtractFormattingCommands(var_suffix)
	+ if format_fname == 'ljust':
	+ if len(args) == 1:
	+ var_value = var_value.ljust(int(args[0]))
	+ else:
	+ var_value = var_value.ljust(int(args[0]), args[1])
	+ elif format_fname == 'rjust':
	+ if len(args) == 1:
	+ var_value = var_value.rjust(int(args[0]))
	+ else:
	+ var_value = var_value.rjust(int(args[0]), args[1])
	+ output.append(var_value)
	+ else:
	+ output += entry
	+
	+ sys.stdout.write(''.join(output))
	+
	+
	+except (ValueError, InputError) as err:
	+ sys.stderr.write('\n'+str(err)+'\n')
	+ sys.exit(-1)

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