OESmirnoffStretchData¶
Attention
This API is currently available in C++ and Python.
class OESmirnoffStretchData : public OEMolSmirnoff::OESmirnoffData
The OESmirnoffStretchData class provides the ability to add new parameters and modify existing bond stretching parameters in the SMIRNOFF force field that has the functional form: \(V_b = k_b(r - r_0)^2\) (see SMIRNOFF).
See also
OESmirnoffData class
- The following methods are publicly inherited from OESmirnoffData class:
- The class defines the following public methods:
Constructors¶
OESmirnoffStretchData()
OESmirnoffStretchData(const string id, const string smarts);
OESmirnoffStretchData(const OESmirnoffStretchData);
OESmirnoffStretchData& operator=(const OESmirnoffStretchData&);
GetEquilibriumBondLength¶
double GetEquilibriumBondLength() const
Returns the equilibrium bond length (\(r_0\)) in Angstrom associated with the parameter
GetEneConst¶
double GetEneConst() const
Returns the energy constant (\(k_b\)) \({kcal/mol/Angstrom^{2}}\) associated with the parameter
SetParams¶
bool SetParams(const double eneConst, const double bondLength)
Sets equilibrium bond length and energy constant for the the parameter