OPEPv7 Force Field: Parameters of Non-Bonded Interaction Potentials

<p>Parameters defining interaction potentials between amino-acid beads in the OPEPv7 force field.</p> <p>CA stands for the C<span class="math-tex">\(\alpha\)</span>&nbsp;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.</p> <p>&ldquo;12-6&rdquo; represents the Lennard-Jones potential, in which case the <span class="math-tex">\(C_{12}\)</span>&nbsp;and <span class="math-tex">\(C_{6}\)</span>&nbsp;parameters are given in the table. &ldquo;OPEP&rdquo; denotes the OPEP side-chain potential with an attractive term while &ldquo;OPEM&rdquo; stands for the purely repulsive variant (see <a href="https://doi.org/10.1039/C4CS00048J">Chem. Soc. Rev., 2014,43, 4871-4893</a>). In both cases, the <span class="math-tex">\(r^{0}_{ij}\)</span>&nbsp;and <span class="math-tex">\(\varepsilon_{ij}\)</span> parameters are given.</p> <p>The parameters of the default OPEPv7 force field are listed in the <strong>OPEPv7.dat file</strong>. The <strong>OPEPv7_LJ_fit.dat</strong> file provides a simplified version of the force field where the &ldquo;OPEP&rdquo; potentials are replaced by Lennard-Jones fits.</p>