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

#include <HarmonicTorsionType.hpp>

Inheritance diagram for OpenMD::HarmonicTorsionType:
OpenMD::TorsionType

Public Member Functions

 HarmonicTorsionType (RealType d0, RealType phi0)
 
virtual void calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi)
 
- Public Member Functions inherited from OpenMD::TorsionType
virtual ~TorsionType ()
 

Private Attributes

RealType d0_
 
RealType phi0_
 

Friends

std::ostream & operator<< (std::ostream &os, HarmonicTorsionType &ttt)
 

Detailed Description

These torsion types are defined identically with functional form given in equation 5 in the following paper:

"Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes" by Collin D. Wick, Marcus G. Martin and J. Ilja Siepmann, J. Phys. Chem. B; 2000; 104(33) pp 8008 - 8016;

http://pubs.acs.org/doi/abs/10.1021/jp001044x

This torsion potential has the form:

\[ V_{tors} = \frac{d_0}{2} \left(\phi - \phi_0\right)^2 \]

Definition at line 71 of file HarmonicTorsionType.hpp.

Constructor & Destructor Documentation

◆ HarmonicTorsionType()

OpenMD::HarmonicTorsionType::HarmonicTorsionType ( RealType  d0,
RealType  phi0 
)
inline

Definition at line 75 of file HarmonicTorsionType.hpp.

Member Function Documentation

◆ calcForce()

virtual void OpenMD::HarmonicTorsionType::calcForce ( RealType  cosPhi,
RealType &  V,
RealType &  dVdCosPhi 
)
inlinevirtual

Implements OpenMD::TorsionType.

Definition at line 79 of file HarmonicTorsionType.hpp.

References d0_, operator<<, and phi0_.

Friends And Related Function Documentation

◆ operator<<

std::ostream& operator<< ( std::ostream &  os,
HarmonicTorsionType ttt 
)
friend

Definition at line 111 of file HarmonicTorsionType.hpp.

Referenced by calcForce().

Member Data Documentation

◆ d0_

RealType OpenMD::HarmonicTorsionType::d0_
private

Definition at line 106 of file HarmonicTorsionType.hpp.

Referenced by calcForce(), and OpenMD::operator<<().

◆ phi0_

RealType OpenMD::HarmonicTorsionType::phi0_
private

Definition at line 107 of file HarmonicTorsionType.hpp.

Referenced by calcForce(), and OpenMD::operator<<().


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