OESmirnoffImproperData

Attention

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

class OESmirnoffImproperData : public OEMolSmirnoff::OESmirnoffData

The OESmirnoffImproperData class provides the ability to add new parameters and modify existing improper torsion (out-of-plane bending) parameters in the SMIRNOFF force field that has the functional form: \(V_o = V(1+\cos{(p \theta - \gamma)})\) (see SMIRNOFF)

See also

• OESmirnoffData class

The following methods are publicly inherited from OESmirnoffData class:

• GetID

• GetSmarts

The class defines the following public methods:

• GetEneConst

• GetPhaseAngle

• GetPeriodicity

• SetParams

Constructors

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

GetEneConst

double GetEneConst() const

Returns the energy constant (\({ V_n}\)) in kcal/mol for the term

GetPhaseAngle

double GetPhaseAngle() const

Returns the phase (\({ \gamma_n}\)) in degrees for the term

GetPeriodicity

unsigned GetPeriodicity() const

Returns the periodicity (\({ p_n}\)) of the term

SetParams

bool SetParams(const double eneConst, const double phase, const unsigned periodicity)

Sets the energy constant (\({ V_n}\)) , phase (\({ \gamma_n}\)) and periodicity (\({ p_n}\)) of the improper torsion parameter.