https://github.com/abelcarreras/montemodes

Classical MonteCarlo simulation using normal modes as coordinates
https://github.com/abelcarreras/montemodes

molecule monte-carlo-simulation normal-modes shape symgroup symmetry symop vibrations

Last synced: 14 days ago
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Classical MonteCarlo simulation using normal modes as coordinates

• Host: GitHub
• URL: https://github.com/abelcarreras/montemodes
• Owner: abelcarreras
• License: mit
• Created: 2014-07-01T11:42:58.000Z (over 10 years ago)
• Default Branch: master
• Last Pushed: 2018-05-25T00:42:58.000Z (over 6 years ago)
• Last Synced: 2024-11-07T12:32:36.176Z (2 months ago)
• Topics: molecule, monte-carlo-simulation, normal-modes, shape, symgroup, symmetry, symop, vibrations
• Language: Python
• Homepage: http://montemodes.readthedocs.io
• Size: 108 KB
• Stars: 1
• Watchers: 4
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
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MONTEMODES 0.9.1

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Program to calculate Monte Carlo simulations of molecular

systems following the normal modes coordinates. Internal

and cartesian coordinates can also be used.

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Installation instructions

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1. Requirements

Python 2.7 or higher

Matplotlib

numpy

Scipy

2. Download the source code and place it in the installation 

directory

3. Run setup.py script to install

python setup.py install --user

4. Use script montemodes inside scripts folder as a model

to run your calculation. No interface available yet.

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Contact info

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Abel Carreras

[email protected]

Department of Materials Science

Kyoto University