/OPLS-AAM

Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files

Primary LanguagePython

OPLS-AAM

Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files

  • CHARMM formatted OPLS-AA/M parameter files are obtained from Jorgensen Group Page http://zarbi.chem.yale.edu/oplsaam.html
  • processCharmmForceField.py is a modified version of the one available from OpenMM/devtools, modified with the help of Dr. John Chodera and Dr. Peter Eastman