OEMMFFAmberComplex

Attention

PRELIMINARY-IMAGE 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:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The following methods are publicly inherited from OEComplexFF:

Constructors

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

Default and copy constructors.