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https://github.com/samuelmurail/gromacs_py
Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
https://github.com/samuelmurail/gromacs_py
Last synced: 3 months ago
JSON representation
Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
- Host: GitHub
- URL: https://github.com/samuelmurail/gromacs_py
- Owner: samuelmurail
- License: gpl-2.0
- Created: 2018-10-10T09:14:50.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2022-07-05T13:33:52.000Z (over 2 years ago)
- Last Synced: 2024-07-05T13:49:47.910Z (4 months ago)
- Language: Python
- Homepage: https://gromacs-py.readthedocs.io/en/latest
- Size: 84.6 MB
- Stars: 38
- Watchers: 4
- Forks: 14
- Open Issues: 0
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Metadata Files:
- Readme: README.rst
- Changelog: HISTORY.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE