OEParsleyParams

Attention

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

class OEParsleyParams : public OESmirnoffParams

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

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

OEParsleyParams()
OEParsleyParams(const OEParsleyParams&)

Default and copy constructors.

operator=

OEParsleyParams& operator=(const OEParsleyParams&)

The assignment operator.