This repository collects scripts for running MD simulations.
- scripts/openmm.py
- simulation with
OpenMM - equilibration and production in NPT ensemble
- small molecule parametrization via
openmmforcefields - automatic centering of protein in water box
- simulation with
See heading of respective scripts for dependencies and suggested installation procedures.
Copyright (c) 2020, David Schaller
This repository is licensed under the MIT license.