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(const string id, const string smarts);
OESmirnoffVdWData(const OESmirnoffVdWData);
OESmirnoffVdWData& operator=(const OESmirnoffVdWData&);

GetEpsilon

double GetEpsilon() const

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

GetRadius

double GetRadius() const

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

SetParams

bool SetParams(const double eplison, const double radius)

Sets the epsilon and radius of the VdW interaction term