https://github.com/zietzm/gromacs
https://github.com/zietzm/gromacs
Last synced: 3 months ago
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- Host: GitHub
- URL: https://github.com/zietzm/gromacs
- Owner: zietzm
- Created: 2016-03-18T13:37:02.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2016-09-08T01:05:37.000Z (over 8 years ago)
- Last Synced: 2025-01-13T01:34:38.877Z (4 months ago)
- Language: Python
- Size: 99.7 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# Gromacs Simulations
This repository houses a collection of Gromacs commands which are annotated to be maximally accessible. To run any of the
molecular dynamics (MD) simulations in this repository, you need to install Gromacs (here we use 4.6.5) and the VMD visualisation program.
Additionally, you will need an install of Python 2.X (we use 2.7) with packages numpy, sys, and MDAnalysis.
Note: Results directory contains huge files, so it is excluded from this repository. These files are saved on Box.