OEFF14SBSmirnoffComplex

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEFF14SBSmirnoffComplex : public OEComplexFF

The OEFF14SBSmirnoffComplex represents a force field for a protein-ligand complex system, where the interactions are described with OEFF14SBSmirnoffParams.

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

OEFF14SBSmirnoffComplex(const OEFF14SBSmirnoffParams& params = OEFF14SBSmirnoffParams(),
                   const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEFF14SBSmirnoffComplex(const OEFF14SBSmirnoffComplex&)

Default and copy constructors.