mdscripts

This repository collects scripts for running MD simulations.

Content

scripts/openmm.py
- simulation with OpenMM
- equilibration and production in NPT ensemble
- small molecule parametrization via openmmforcefields
- automatic centering of protein in water box

See heading of respective scripts for dependencies and suggested installation procedures.

This repository is licensed under the MIT license.

Name	Name	Last commit message	Last commit date
Latest commit schallerdavid fix output dir Mar 31, 2022 0320282 · Mar 31, 2022 History 15 Commits
scripts	scripts	fix output dir	Mar 31, 2022
.gitignore	.gitignore	adds script to run MD simulations with OpenMM	Nov 18, 2020
LICENSE	LICENSE	Initial commit	Nov 18, 2020
README.md	README.md	fix typo	Sep 16, 2021