OEMMFFAmberComplex

Attention

This is a preliminary API until Fall 2021 and may be improved based on user feedback. It 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

• SetupHost

Constructors

OEMMFFAmberComplex(const OEMolMMFF::OEMMFFParams& params = OEMolMMFF::OEMMFFParams(),
                   const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEMMFFAmberComplex(const OEMMFFAmberComplex&)

Default and copy constructors.