-- 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.)