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