OESmirnoffInterCoulomb

Attention

PRELIMINARY-IMAGE This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OESmirnoffInterCoulomb : public OESmirnoffInterNonBond

The OESmirnoffInterCoulomb class is used for calculating intermolecular electrostatics 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

OESmirnoffInterCoulomb(const double rcut=0.0)

Constructs an OESmirnoffInterCoulomb objectfor. The rcut sets the coulomb cutoff distance. Its default value of 0.0 indicates that no cutoff is used.

OESmirnoffInterCoulomb(const OESmirnoffInterCoulomb&);

Copy constructor.