OEFF14SBParsleyParams

Attention

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

class OEFF14SBParsleyParams : public public OEFF14SBSmirnoffParams

The OEFF14SBParsleyParams class provides the ability to retrieve parameters necessary to perform energy and gradient calculations using the OEFF14SBParsley force field.

Note

The inherited methods, GetAtomTypeIndex, GetAtomTypeName and GetStretchBendParams, have no meaning in the Parsley 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

OEFF14SBParsleyParams()
OEFF14SBParsleyParams(const OEFF14SBParsleyParams&)

Default and copy constructors.

operator=

OEFF14SBParsleyParams& operator=(const OEFF14SBParsleyParams&)

The assignment operator.