The simulation consists of a mixture of isobutane and water.
Over time (less than 1 ns), the two molecules phase-separate.

The GAFF parameters are applied only to the isobutane molecule.
(The water molecule paramters are defined explicitly in the
"force_fields/tip3p_2004.lt" file distributed with moltemplate.)

WARNING: THIS EXAMPLE HAS NOT BEEN CAREFULLY TESTED.
PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2016-12-16

----------------- CHARGE ----------------------

NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
In this example, atom charges were taken from the OPLSAA force field file:
http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
This is not the charge in AMBER simunlations is typically assigned.
(As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3"
methods using AmberTools (which are not available in moltemplate).
http://ambermd.org/doc6/html/AMBER-sh-19.4.html
http://ambermd.org/tutorials/basic/tutorial4b/)


-------- REQUIREMENTS: ---------

This example requires building LAMMPS with the "USER-MISC" package.
(because it makes use of "gaff.lt" which uses dihedral_style fourier)
To do this, type "make yes-user-misc" before compiling LAMMPS.
http://lammps.sandia.gov/doc/Section_start.html#start_3

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