Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.
Smooth potential energy surfaces and analytic gradients are obtained for cavitation, dispersion, and repulsion free energies in the polarizable continuum model using the fixed points with variable areas (FIXPVA) tessellation scheme. In addition, it is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.
Wang
Yali
Y
Li
Hui
H