OESmirnoffVdWData

Attention

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

class OESmirnoffVdWData : public OEMolSmirnoff::OESmirnoffData

The OESmirnoffVdWData class provides the ability to add new parameters and modify existing proper torsion parameters in the SMIRNOFF force field that has the functional form: \(V_v = \epsilon_{ij}\left[\left(\frac{R_{ij}}{r_{ij}}\right)^{12}-2\left(\frac{R_{ij}}{r_{ij}}\right)^6\right]\) (see SMIRNOFF).

See also

• OESmirnoffData class

The following methods are publicly inherited from OESmirnoffData class:

• GetID

• GetSmarts

The class defines the following public methods:

• GetEpsilon

• GetRadius

• SetParams

Constructors

OESmirnoffVdWData() -> OESmirnoffVdWData
OESmirnoffVdWData(id: str, smarts: str) -> OESmirnoffVdWData
OESmirnoffVdWData(arg2: OESmirnoffVdWData) -> OESmirnoffVdWData

GetEpsilon

GetEpsilon() -> float

Returns the epsilon value (\(\epsilon_{ij}\)) in kcal/mol for VdW term

GetRadius

GetRadius() -> float

Returns the radius in (\(R_{ij}\)) Angstrom associated with VdW term

SetParams

SetParams(eplison: float, radius: float) -> bool

Sets the epsilon and radius of the VdW interaction term