OEFF14SBSmirnoffParams

Attention

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

class OEFF14SBSmirnoffParams : public OEMolPotential::OEFFParams

The OEFF14SBSmirnoffParams class provides the ability to retrieve parameters necessary to perform energy and gradient calculations using OEFF14SBSmirnoff force field. By default parameters for the Smirnoff99Frost force field are used to handle nonprotein part of the molecular system.

Note

The inherited methods, GetAtomTypeIndex, GetAtomTypeName and GetStretchBendParams, have no meaning in the SMIRNOFF force field and SHOULD NOT be used.

The following methods are publicly inherited from OEFFParams:

Constructors

OEFF14SBSmirnoffParams()
OEFF14SBSmirnoffParams(const OEFF14SBSmirnoffParams&)

Default and copy constructors.

operator=

OEFF14SBSmirnoffParams& operator=(const OEFF14SBSmirnoffParams&)

The assignment operator.

Load

bool Load(const unsigned int fftype)
bool Load(const std::string& xml_file_name)
bool Load(const OEPlatform::oeisstream& ifs)

Methods which load force field parameters for the SMIRNOFF/Parsley part of the potential. First method is used to load available build-in parameter set. Currently available parameters are: OESmirnoffType_SMIRNOFF, OESmirnoffType_OPENFF100, OESmirnoffType_OPENFF110 and OESmirnoffType_OPENFF121. Second method takes the name of the parameter file in XML format. This file might contain user custom parameters. Third method takes a stream object oeisstream which contains Smirnoff parameters. It is a convenience method which might be used in user code when the parameters XML file is converted to a stream.