OEFF14SBSageComplex

Attention

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

class OEFF14SBSageComplex : public OEComplexFF

The OEFF14SBSageComplex represents a force field for a protein-ligand complex system, where the interactions are described with OEFF14SBSageParams.

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

OEFF14SBSageComplex(const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEFF14SBSageComplex(const OEFF14SBSageComplex&)

Default and copy constructors.