OEInterNonBondPotential

Attention

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

class OEInterNonBondPotential : public OEInterNonBondBase

The OEInterNonBondPotential class defines an interface for calculation of inter-molecular non-bonded (both VdW and Coulomb) force field interaction potentials..

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 OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEFFPotential:

• Set

The following methods are publicly inherited from OEInterMolFunc1:

• AdaptHostCoords

• GetVar

• SetHostFlex

• SetupHost

The following methods are publicly inherited from OEInterNonBondPotBase:

• Set

Constructors

OEInterNonBondPotential(const OEFFParams&, const OENonBondIntcsOption&)
OEInterNonBondPotential(const OEInterNonBondPotential&)

Constructor and copy constructor.

Assignment operator

OEInterNonBondPotential& operator=(const OEInterNonBondPotential&)

Assignment operator.