OPLS-AA/M

OPLS-AA/M force field for proteins CHARMM formatted parameter files for the OPLS-AA/M force field for proteins are provided below. These files have been prepared for all standard amino acids and patches. For non-standard systems, check that parameter choices are appropriate. To ensure proper implementation of the force field, geometric Lennard-Jones combining rules and 1,4 intra-nonbonded scaling should be used. A description of the parameterization procedure can be found in the following citation:

  • Robertson, M. J.; Tirado-Rives, J.; Jorgensen, W. L. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field. J. Chem. Theory Comput. 2015, Just Accepted Manuscript, . doi:10.1021/acs.jctc.5b00356.

OPLS-AA/M Parameter file

OPLS-AA/M Topology file