OESmirnoff

Attention

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

class OESmirnoff : public OEMolPotential::OEGenericFF2

The OESmirnoff class facilitates creation of an instance of SMIRNOFF force field (see SMIRNOFF). In addition, a force field instance can be extended by adding externally defined potential functions.

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 OEForceField:
The following methods are publicly inherited from OEGenericFF2:

Constructors

OESmirnoff(const double rcut_vdw=0.0)
OESmirnoff(const OESmirnoff&)

Default and copy constructors.

The argument in the default constructor specifies the vdW cutoff distance. Default value of 0.0 means that no vdW cutoff is applied.

operator=

OESmirnoff& operator=(const OESmirnoff&)

The assignment operator.

PrepMol

bool PrepMol(OEChem::OEMolBase &mol, bool sweep = true, bool warnOK = true) const

Prepares molecule to be handled by SMIRNOFF. Specifically, it assigns MDL aromaticity model required by the SMIRNOFF force field.

sweep
If this value is set to true, the function OEMolBase.Sweep is called (default is true).
warnOK
If this value is set to true, a warning is issued when the input molecule, mol, misses one or more hydrogen atoms (default is true).

See also