OEMMFFSheffieldOptions

Attention

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

class OEMMFFSheffieldOptions : public OESystem::OEOptions

This class provides interface to setup options required for OEMMFFSheffield initialization.

The OEMMFFSheffieldOptions class defines the following public methods:

• GetDielectric and SetDielectric

• GetExponent and SetExponent

• GetForceFieldType and SetForceFieldType

Constructors

OEMMFFSheffieldOptions() -> OEMMFFSheffieldOptions
OEMMFFSheffieldOptions(arg2: OEMMFFSheffieldOptions) -> OEMMFFSheffieldOptions

Default and copy constructors.

GetDielectric

GetDielectric() -> float

See SetDielectric method.

GetExponent

GetExponent() -> float

See SetExponent method.

GetForceFieldType

GetForceFieldType() -> int

See SetForceFieldType method.

SetDielectric

SetDielectric(value: float) -> bool

The Dielectric defines the solvent dielectric constant to be used for coulombic interactions with OEMMFF. Default: 1.0.

SetExponent

SetExponent(value: float) -> bool

The Exponent defines the coulombic exponent term to be used for coulombic interactions with OEMMFF. Default: 1.0.

SetForceFieldType

SetForceFieldType(value: int) -> bool

The ForceFieldType defines the variation of forcefield to be used. Options are defined in the OEMMFFSheffieldFFType namespace. Default: OEMMFFSheffieldFFType_MMFF94Smod_NOESTAT.