OEMMFF¶

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.

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:

• Add
• PrepMol
• Remove
• Set

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

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.