OESmirnoffBendData

Attention

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

class OESmirnoffBendData : public OEMolSmirnoff::OESmirnoffData

The OESmirnoffBendData class provides the ability to add new parameters and modify existing angle bending parameters in the SMIRNOFF force field that has the functional form: \(V_a = k_a(\alpha - \alpha_0)^2\) (see SMIRNOFF).

See also

• OESmirnoffData class

The following methods are publicly inherited from OESmirnoffData class:

• GetID

• GetSmarts

The class defines the following public methods:

• GetEquilibriumAngle

• GetEneConst

• SetParams

Constructors

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

GetEquilibriumAngle

double GetEquilibriumAngle() const

Returns the equilibrium angle (\(\alpha_0\)) in degrees associated with the parameter

GetEneConst

double GetEneConst() const

Returns the energy constant (\(k_a\)) kcal/mol/radian associated with the parameter

SetParams

bool SetParams(const double eneConst, const double angle)

Sets equilibrium angle (\(\alpha_0\)) in degrees and energy constant (\(k_a\)) kcal/mol/radian for the the parameter