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: 8 months 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 11 years ago)
- Default Branch: master
- Last Pushed: 2018-05-25T00:42:58.000Z (over 7 years ago)
- Last Synced: 2024-12-28T07:42:04.448Z (10 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
abelcarreras83@gmail.com
Department of Materials Science
Kyoto University