OEMMFF

Attention

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

class OEMMFF : public OEMolPotential::OEForceField

The OEMMFF class facilitates creation of an instance of a partial or full MMFF94 or MMFF94s force field. In addition, a force field instance can be extended by adding externally defined potential functions.

../../_images/OEMMFF.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

OEMMFF(bool mmff94s=false, unsigned int terms=OEFuncType::All)

Default and copy constructors.

The first constructor argument specifies whether the 94s variant of the force field is to be used. By default, the regular variant of MMFF94 force field object is built. The second argument allows selection of the components of the force field to be used. By default, a full force field implementation is constructed. Individual components may be selected by passing an integer composed of values in the OEFuncType namespace by bitwise or operation.