OEMMFFCalcVdw

Attention

This API is currently available in C++ and Python.

OEMMFFCalcVdw(mol: Union[OEGraphMol,OEMol,OEQMol], patom: OEAtomBase,
              latom: OEAtomBase, coloumb: bool = False,
              attract: bool = False) -> float

This free function calculates the VdW/Coulomb interaction energy between a pair of atoms passed to the function as the second and third arguments, belonging to a molecule mol. Coulomb term is added to the result only when the fourth argument to the function is set true. A regular (not modified) MMFF VdW potential is used when the value of the last argument is set to true.