/MonteModes

Classical MonteCarlo simulation using normal modes as coordinates

Primary LanguagePythonMIT LicenseMIT


MONTEMODES 0.9.1

Program to calculate Monte Carlo simulations of molecular systems following the normal modes coordinates. Internal and cartesian coordinates can also be used.


Installation instructions

  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.


Contact info

Abel Carreras abelcarreras83@gmail.com

Department of Materials Science Kyoto University