OEMMFFIEFF

Attention

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

class OEMMFFIEFF : public OEMolPotential::OEGenericFF

The OEMMFFIEFF class facilitates creation of an instance of a MMFFIEFF force field. The MMFFIEFF hybrid force field uses MMFF for intramolecular interactions and Amber for intermolecular interactions. In addition, a force field instance can be extended by adding externally defined potential functions.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEForceField:

• PrepMol

• Set

The following methods are publicly inherited from OEGenericFF:

• AddMolFunc

• GetComponents

• RemoveMolFunc

Constructors

OEMMFFIEFF(const OEChem::OEMolBase &host)
OEMMFFIEFF(const OEChem::OEMolBase &host, const OEMMFFIEFFOptions& options)

Default and copy constructors.

The first constructor creates the force field with default options. The second constructor creates the force field with user specified options. The host refers to the host molecule for the interactions.