OESmirnoffInterVdw

Attention

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

class OESmirnoffInterVdw : public OESmirnoffInterNonBond

The OESmirnoffInterVdw class is used for calculating intermolecular VdW interactions using the SMIRNOFF force field (see SMIRNOFF). This type of calculation is particularly useful in the cases where a small molecule interacts with a macromolecule that is rigid or partially flexible.

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 OEInterMolFunc1:
The following methods are publicly inherited from OENonBondBase:

Constructors

OESmirnoffInterVdw(const OEChem::OEMolBase& host, const OESmirnoffParams& params, const double rcut=0.0)

Constructs an OESmirnoffInterVdw object for a host molecule using the specified set of parameters (OESmirnoffParams). The rcut sets the vdW cutoff distance. Its default value of 0.0 indicates that no cutoff is used.

OESmirnoffInterVdw(const OESmirnoffInterVdw&);

Copy constructor.