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

GetEquilibriumAngle

GetEquilibriumAngle() -> float

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

GetEneConst

GetEneConst() -> float

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

SetParams

SetParams(eneConst: float, angle: float) -> bool

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