/gromacs_automation

This repo contains files required for automation of gromacs for organic small molecules

Primary LanguagePython

gromacs_automation

Under development - for small-molecule organic semicondutors

Requirements: ocelot api ["https://github.com/caer200/ocelot_api"]

Using cif2gro

python -m cif2gro CIF_PATH RESIDUE_NAME

Example

python -m cif2gro test.cif TEST