forked from lijiext/lammps
62 lines
2.2 KiB
Plaintext
62 lines
2.2 KiB
Plaintext
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-- Description: --
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Moltemplate is a cross-platform text-based molecule builder for LAMMPS.
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-- Typical usage: --
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moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt
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-- Web page: --
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Documentation, examples, and supporting code can be downloaded at:
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http://www.moltemplate.org
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The most up-to-date version of moltemplate can be downloaded here.
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(After download, you can unpack the archive using:
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tar xzf moltemplate_2012-3-31.tar.gz
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The date will vary from version to version.)
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----------------------------------------------------
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---------- INSTALLATION INSTRUCTIONS: ------------
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----------------------------------------------------
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This directory should contain two folders:
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src/ <-- location of all python and bash scripts
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common/ <-- location of shared force fields and molecules
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The ``moltemplate.sh'' script and the python scripts that it invokes are
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located in the ``src/'' subdirectory. You should update your PATH environment
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variable to include this directory.
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If you do not know what a PATH environment variable is, read:
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http://www.linfo.org/path_env_var.html
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(I receive this question often.)
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It is also a good idea to set your MOLTEMPLATE_PATH environment variable to
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point to the ``common/'' subdirectory.
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(Force fields and commonly used molecules will eventually be located here.)
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-- Installation example ---
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Suppose the directory with this README.TXT file is located at ~/moltemplate.
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If you use the bash shell, typically you would edit your
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~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines:
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export PATH="$PATH:$HOME/moltemplate/src"
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export MOLTEMPLATE_PATH="$HOME/moltemplate/common"
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If you use the tcsh shell, typically you would edit your
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~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines:
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setenv PATH "$PATH:$HOME/moltemplate/src"
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setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common"
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-- Requirements: --
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Moltemplate requires the Bourne-shell, and a recent version of python
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(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a
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suitable shell environment has been installed).
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-- License: --
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Moltemplate is available under the terms of the open-source 3-clause BSD
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license. (See LICENSE.TXT.)
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