This API is currently available in C++ and Python.
class OEMMFF94sParams : public OEMMFFParams
OEMMFF94sParams class provides the ability to retrieve
parameters necessary to perform energy and gradient calculations using the MMFF94s
variant of the MMFF94 force field.
Most force field terms are identical between MMFF94 and MMFF94s. The torsion and
improper-torsion components of the MMFF94s have a different set of parameters which
tend to planarize certain types of trigonal nitrogens.
- The following methods are publicly inherited from
Default and copy constructors.