OEMMFFIEFF

Attention

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

class OEMMFFIEFF : public OEMolPotential::OEForceField

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.

../../_images/OEMMFF_IEFF.png
The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The following methods are publicly inherited from OEForceField:

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 referes to the host molecule for the interactions.