OESmirnoffComplex

Attention

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

class OESmirnoffComplex : public OEComplexFF

The OESmirnoffComplex provides a predefined interface to use OESmirnoff for all interactions in a host/guest complex.

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 following methods are publicly inherited from OEComplexFF:

Constructors

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

Default and copy constructors.