RDKit
Open-source cheminformatics and machine learning.
TorsionAngleM6.h File Reference
#include <ForceField/Contrib.h>
#include <boost/tuple/tuple.hpp>
#include <vector>

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Classes

class  ForceFields::CrystalFF::TorsionAngleContribM6
 the torsion term for multiplicity m = 1 - 6 More...
 

Namespaces

 RDGeom
 
 ForceFields
 
 ForceFields::CrystalFF
 

Functions

double ForceFields::CrystalFF::calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
 calculates and returns the torsional energy More...