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:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEFunc2:
The following methods are publicly inherited from OEMolFunc:
The following methods are publicly inherited from OEForceField:
The following methods are publicly inherited from OEGenericFF2:

Constructors

OESmirnoff(const OESmirnoffParams& params, const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OESmirnoff(const OESmirnoff&)

Default and copy constructors.

operator=

OESmirnoff& operator=(const OESmirnoff&)

The assignment operator.