OpenMD
2.5
Molecular Dynamics in the Open

#include "types/OplsTorsionType.hpp"
Public Member Functions  
OplsTorsionType (RealType v1, RealType v2, RealType v3, bool trans180)  
Public Member Functions inherited from OpenMD::PolynomialTorsionType  
PolynomialTorsionType ()  
RealType  getCoefficient (int power) 
void  addCoefficient (int power, RealType coefficient) 
void  setCoefficient (int power, RealType coefficient) 
void  setPolynomial (DoublePolynomial p) 
virtual void  calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi) 
Public Member Functions inherited from OpenMD::TorsionType  
virtual  ~TorsionType () 
Private Attributes  
RealType  v1_ 
RealType  v2_ 
RealType  v3_ 
Friends  
std::ostream &  operator<< (std::ostream &os, OplsTorsionType &ott) 
These torsion types are defined identically with functional form given in the following paper:
"Development and Testing of the OPLS AllAtom Force Field on Conformational Energetics and Properties of Organic Liquids," by William L. Jorgensen, David S. Maxwell, and Julian TiradoRives, J. Am. Chem. Soc.; 1996; 118(45) pp 11225  11236; DOI: 10.1021/ja9621760
This torsion potential has the form:
Vtors = 0.5* (v1*(1+cos(phi)) + v2*(1cos(2*phi)) + v3*(1+cos(3*phi)))
Notes:
1) OpenMD converts internally to a Polynomial torsion type because all of the phase angles are zero in the OPLS paper. 2) Coefficients are assumed to be in kcal / mol, and be careful about that factor of 1/2 when importing the coefficients!
Definition at line 79 of file OplsTorsionType.hpp.

inline 
Definition at line 83 of file OplsTorsionType.hpp.
References operator<<, and OpenMD::PolynomialTorsionType::setCoefficient().

friend 
Definition at line 113 of file OplsTorsionType.hpp.
Referenced by OplsTorsionType().

private 
Definition at line 107 of file OplsTorsionType.hpp.
Referenced by OpenMD::operator<<().

private 
Definition at line 108 of file OplsTorsionType.hpp.
Referenced by OpenMD::operator<<().

private 
Definition at line 109 of file OplsTorsionType.hpp.
Referenced by OpenMD::operator<<().