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 \(\varepsilon_{ij}\) 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.