https://github.com/pdebuyl/md_tools

Help for analyzing molecular dynamics data
https://github.com/pdebuyl/md_tools

Last synced: 28 days ago
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Help for analyzing molecular dynamics data

• Host: GitHub
• URL: https://github.com/pdebuyl/md_tools
• Owner: pdebuyl
• License: other
• Created: 2013-01-03T20:39:19.000Z (almost 12 years ago)
• Default Branch: master
• Last Pushed: 2014-05-27T09:43:15.000Z (over 10 years ago)
• Last Synced: 2023-04-05T02:28:16.271Z (over 1 year ago)
• Language: Python
• Size: 191 KB
• Stars: 1
• Watchers: 2
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
md_tools: A few tools for Molecular Dynamics analysis

=====================================================

Copyright © 2013-2014 Pierre de Buyl

md_tools is a Python module providing a few computational routines to analyse

Molecular Dynamics trajectories.

md_tools is developped by Pierre de Buyl and is released under the modified BSD

license that can be found in the file LICENSE.

md_tools contains code from nMOLDYN, an interactive analysis program for

Molecular Dynamics simulations. It is especially designed for the computation

and decomposition of neutron scattering spectra, but also computes other

quantities.

nMOLDYN home page: http://dirac.cnrs-orleans.fr/nMOLDYN/

see licenses/LICENSE_nMOLDYN-3.0.10.txt file

md_tools documentation system is taken from lua-units by Peter Colberg

lua-units home page: http://colberg.org/lua-units/

see licenses/LICENSE_lua-units.txt file

Install

-------

md_tools requirements:

  - NumPy

  - Scientific version >= 2.8

  - Cython

Installation instructions

    python setup.py install --user

installs md_tools for the current user