Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
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OPLS-AAM-Parameterization.pdf
README.md
input.pdb
log
opls-aam.xml
par_opls_aam.inp.txt
processCharmmForceField.py
simulatePdb.py
tip3p.xml
top_opls_aam.inp.txt

README.md

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