OESmirnoffVdw

Attention

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

class OESmirnoffVdw : public OEMolPotential::OEMolFunc2

The OESmirnoffVdw class defines VdW interaction functions using the functional form in the SMIRNOFF force field (see SMIRNOFF).

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 OESmirnoffVdw class defines the following public methods:

Constructors

OESmirnoffVdw(const OESmirnoffParams& params, const double rcut=0.0)

Constructs an OESmirnoffVdw instance using the specified set of parameters, params. The rcut sets the vdW cutoff distance. Its default value of 0.0 indicates that no cutoff is used.

OESmirnoffVdw(const OESmirnoffVdw&);

Copy constructors.

operator=

OESmirnoffVdw& operator=(const OESmirnoffVdw&)

The assignment operator.

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&,unsigned int = OEFuncType::VdW)
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase,OEChem::OEAtomBase>&,
         unsigned int flag = OEFuncType::VdW);

These methods can be used for interaction-level control of the Van der Waals term. Interactions between two atoms are only included if either the OEUnaryPredicate test of both atoms returns true (first method), or the binary predicate (OEBinaryPredicate) with both atoms returns true (second method). The Set methods must be called before the Setup to be effective.