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A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate

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jewettaij/emoltemplate

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Emoltemplate

Description

Emoltemplate is a cross-platform text-based molecule builder for ESPResSo.

IMPORTANT: This repository contains only documentation and examples

The source code for emoltemplate is included with "moltemplate" repository, which can be downloaded at: https://github.com/jewettaij/moltemplate (See below.)

Typical usage

emoltemplate.sh [-pdb/-xyz coord_file] system.lt

Web page

http://www.moltemplate.org/espresso

Documentation

The best way to learn how to use emoltemplate.sh is to find an example which is similar to the system that you wish to simulate and modify it. Some of the examples in this archive are also demonstrated (with pictures) here.

All emoltemplate users should probably read chapter 4 of the reference manual (It's only a few pages long. The first 3 chapters are optional.)

Requirements

Emoltemplate 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. See below.)

INSTALLATION

Again, this git repository only contains documentation and examples for the emoltemplate.sh molecule-builder software.

To install emoltemplate, you must install moltemplate. To obtain the latest version of moltemplate, visit:

https://github.com/jewettaij/moltemplate

and follow the installation instructions. (Again, please disregard the "doc" and "examples" subdirectories located in the "moltemplate" repository. These files are specific to the LAMMPS version of moltemplate, not ESPResSo.)

Alternatively, if that does not work, you can download a recent .tar.gz file from:

http://moltemplate.org/espresso/download.html

This .tar.gz file should contain the emoltemplate documentation.

License

With the exception of one file (ttree_lex.py), emoltemplate and its examples are available under the terms of the MIT license.

The remaining file, (ttree_lex.py), uses the PSF license. (The PSF is not a copyleft license. It is similar to the BSD and MIT licenses and is compatible with the the GPL license.)