samuelmurail / gromacs_py Goto Github PK
View Code? Open in Web Editor NEWGromacs_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.
Home Page: https://gromacs-py.readthedocs.io/en/latest
License: GNU General Public License v2.0