OEMMFF

Attention

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

class OEMMFF : public OEMolPotential::OEGenericFF2

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 OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEForceField:

• GetTitle and SetTitle

• HasCoulomb

• HasInternalCharges

• PrepMol

• Set

• SetNonBondCutoff

The following methods are publicly inherited from OEGenericFF2:

• AddMolFunc

• GetComponents

• RemoveMolFunc

Constructors

OEMMFF(params: OEMMFFParams,
       opts: OENonBondIntcsOptions = OENonBondIntcsOptions()) -> OEMMFF
OEMMFF(arg2: OEMMFF) -> OEMMFF
OEMMFF(mmff94s: bool = False, terms: int) -> OEMMFF

Default and copy constructors.