speakeasy

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

Contributors

• Niel Henriksen (UCSD)
• David Slochower (UCSD)
• Jeff Wagner (Open Force Field Initiative)
• Jaime Rodríguez-Guerra (Charité - Universitätsmedizin Berlin)
• Rafal Wiewiora (MSKCC)