Automates the application of SMIRNOFF99Frosst parameters to mol2 files so they can be simulated with AMBER.
Make this:
speakeasy -i ligand.tripos.mol2 -fi -mol2 -o ligand.amber.mol2 -fo mol2 --smirnoff smirnoff99frosst.offxml --frcmod ligand.amber.frcmod
- Niel Henriksen (UCSD)
- David Slochower (UCSD)
- Jeff Wagner (Open Force Field Initiative)
- Jaime Rodríguez-Guerra (Charité - Universitätsmedizin Berlin)
- Rafal Wiewiora (MSKCC)