OEMMFFInterVdw

Attention

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

class OEMMFFInterVdw : public OEMolPotential::OEMolFunc1

The OEMMFFInterVdw class provides the ability to perform intermolecular vdw calculations.

../../_images/OEMMFFInterVdw.png
The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The OEMMFFInterVdw class defines the following public methods:

Constructors

OEMMFFInterVdw(const OEMMFFInterVdw &)
OEMMFFInterVdw(const OEChem::OEMolBase &host, const OEMolPotential::OEFFParams &,
               double minmax[6]=(double *) 0, bool coulomb=true)

Default and copy constructors.

operator=

OEMMFFInterVdw &operator=(const OEMMFFInterVdw &)

The assignment operator.

Set

bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>&)

This method can be used for interaction-level control of the Van der Waals term. Interactions between two atoms are only included if the test of the binary predicate with both atoms returns true. The Set method must be called before the Setup for it to be effective.