OESmirnoff

Attention

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

class OESmirnoff : public OEMolPotential::OEGenericFF2

The OESmirnoff class facilitates creation of an instance of SMIRNOFF force field (see SMIRNOFF). In addition, a force field instance can be extended by adding externally defined potential functions.

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 OEForceField:

• GetTitle and SetTitle

• HasCoulomb

• HasInternalCharges

• PrepMol

• Set

• SetNonBondCutoff

The following methods are publicly inherited from OEGenericFF2:

• AddMolFunc

• GetComponents

• RemoveMolFunc

Constructors

OESmirnoff(rcut_vdw: float = 0.0) -> OESmirnoff
OESmirnoff(params: OESmirnoffParams,
           opts: OENonBondIntcsOptions = OENonBondIntcsOptions()) -> OESmirnoff
OESmirnoff(arg2: OESmirnoff) -> OESmirnoff

Default and copy constructors.