T_Molecular_potential_energy_torsion_angle_gradient_Ryckaert_Bellemans< ConformationType, CovalentStructure, PotentialEnergyParameters > Class Template Reference

Defines the Ryckaert_Bellemans gradient associated to the proper dihedral angle contribution.
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#include <Molecular_potential_energy_gradient.hpp>

Detailed Description

template<class ConformationType, class CovalentStructure, class PotentialEnergyParameters>
class SBL::CSB::T_Molecular_potential_energy_torsion_angle_gradient_Ryckaert_Bellemans< ConformationType, CovalentStructure, PotentialEnergyParameters >

Defines the Ryckaert_Bellemans gradient associated to the proper dihedral angle contribution.

Values for the five coefficients are taken from Gromacs. Note that if this gradient is used, 1-4 LJ special interactions are excluded (i.e interactions between first and fourth particles of a proper dihedral angle).

Template Parameters

ConformationType	The type of the input geometric conformation, as defined in the package Molecular_conformation
CovalentStructure	The type of the input covalent structure, as defined in the package Molecular_covalent_structure
PotentialEnergyParameters	Class defining the parameters of the associated force field as the class SBL::IO::T_Potential_energy_parameters