OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::OplsTorsionType Class Reference

#include "types/OplsTorsionType.hpp"

Inheritance diagram for OpenMD::OplsTorsionType:
OpenMD::PolynomialTorsionType OpenMD::TorsionType

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)
 

Detailed Description

These torsion types are defined identically with functional form given in the following paper:

"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids," by William L. Jorgensen, David S. Maxwell, and Julian Tirado-Rives, 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*(1-cos(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.

Constructor & Destructor Documentation

◆ OplsTorsionType()

OpenMD::OplsTorsionType::OplsTorsionType ( RealType  v1,
RealType  v2,
RealType  v3,
bool  trans180 
)
inline

Friends And Related Function Documentation

◆ operator<<

std::ostream& operator<< ( std::ostream &  os,
OplsTorsionType ott 
)
friend

Definition at line 113 of file OplsTorsionType.hpp.

Referenced by OplsTorsionType().

Member Data Documentation

◆ v1_

RealType OpenMD::OplsTorsionType::v1_
private

Definition at line 107 of file OplsTorsionType.hpp.

Referenced by OpenMD::operator<<().

◆ v2_

RealType OpenMD::OplsTorsionType::v2_
private

Definition at line 108 of file OplsTorsionType.hpp.

Referenced by OpenMD::operator<<().

◆ v3_

RealType OpenMD::OplsTorsionType::v3_
private

Definition at line 109 of file OplsTorsionType.hpp.

Referenced by OpenMD::operator<<().


The documentation for this class was generated from the following file: