- GROMACS conversion program for CGenFF toppar stream files. The comments section at the beginning of the Python script provides usage information.
- Program to insert GROUP statements into CGenFF toppar stream files for compatibility with eg. CHARMM's DOMDEC feature and some implicit solvent models. Groups will not necessarily have integer charges. Atom order will change, invalidating all psf and possibly also coordinate files.
Usage: regroup.awk molecule.str > molecule_regrouped.str
- lsfitpar Program for robust fitting of bonded parameters.
- Coming soon: program for applying CGenFF to neat graphenes and fullerenes. Please contact us if you're interested; depending on your problem, we might be able to provide you with an alpha version, and even if not, your level of interest will determine our speed of development.