GitHub repository: samuelmurail/gromacs_py
Primary language: Python
Created: 2018-10-10T09:14:50Z
Description: 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.