dkoes / md-scripts
A collections of scripts for working molecular dynamics simulations
☆41Updated 8 months ago
Alternatives and similar repositories for md-scripts:
Users that are interested in md-scripts are comparing it to the libraries listed below
- ☆26Updated 7 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential