OPEPv7 Force Field: Parameters of Non-Bonded Interaction Potentials

Parameters defining interaction potentials between amino-acid beads in the OPEPv7 force field. CA stands for the C(\alpha) bead of any residue except for glycine, which has a dedicated bead type, labeled as CAG. The side-chain beads are each named after the corresponding residue. “12-6” represents the Lennard-Jones potential, in which case the (C_{12}) and (C_{6}) parameters are given in the table. “OPEP” denotes the OPEP side-chain potential with an attractive term while “OPEM” stands for the purely repulsive variant (see Chem. Soc. Rev., 2014,43, 4871-4893). In both cases, the (r^{0}{ij}) and (\varepsilon) parameters are given. The parameters of the default OPEPv7 force field are listed in the OPEPv7.dat file. The OPEPv7_LJ_fit.dat file provides a simplified version of the force field where the “OPEP” potentials are replaced by Lennard-Jones fits.