OEMMFF94sParams

Attention

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

class OEMMFF94sParams : public OEMMFFParams

The 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 OEFFParams:

• CreateCopy

• GetCoulombParams

• GetStretchParams

• GetAtomTypeIndex

• GetEquilibriumAngle

• GetTorsionParams

• GetAtomTypeName

• GetEquilibriumBondLength

• GetVdwParams

• GetBendParams

• GetOutOfPlaneParams

• GetVdwRadius

• GetContactDistance

• GetStretchBendParams

• PrepMol

• GetVdwParams

• GetStretchParams

• GetBendParams

• GetTorsionParams

• GetOutOfPlaneParams

• HasVdwParams

• HasStretchParams

• HasBendParams

• HasTorsionParams

• GetTitle

Constructors

OEMMFF94sParams()

Default and copy constructors.