OEMMFFAmberComplex

Attention

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

class OEMMFFAmberComplex : public OEComplexFF

The OEMMFFAmberComplex represents a force field for a protein-ligand complex system, where both the protein and ligand intra-molecular interactions are described with OEMMFFParams and the inter-molecular interactions are described with Amber.

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 OEComplexFF:

• AdaptHostCoords

• GetVar

• Set

• SetHostFlex

• SetNonBondCutoff

• SetupHost

Constructors

OEMMFFAmberComplex(mmffParams: OEMMFFParams = OEMolMMFF_OEMMFFParams(),
                   opts: OENonBondIntcsOptions = OENonBondIntcsOptions()) -> OEMMFFAmberComplex
OEMMFFAmberComplex(arg2: OEMMFFAmberComplex) -> OEMMFFAmberComplex

Default and copy constructors.