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lammps/tools/moltemplate/README.TXT
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README.TXT
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-- 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.)
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