OEFF14SBSageParams

Attention

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

class OEFF14SBSageParams : public public OEFF14SBSmirnoffParams

The OEFF14SBSageParams class provides the ability to retrieve parameters necessary to perform energy and gradient calculations using the OEFF14SBSage force field.

Note

The inherited methods, GetAtomTypeIndex, GetAtomTypeName and GetStretchBendParams, have no meaning in the Sage force field and SHOULD NOT be used.

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

The following methods are publicly inherited from OEFF14SBSmirnoffParams:

• Load

Constructors

OEFF14SBSageParams()
OEFF14SBSageParams(const OEFF14SBSageParams&)

Default and copy constructors.

operator=

OEFF14SBSageParams& operator=(const OEFF14SBSageParams&)

The assignment operator.