OpenMD 3.0
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
OpenMD::HarmonicTorsionType Class Reference

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

#include <HarmonicTorsionType.hpp>

+ Inheritance diagram for OpenMD::HarmonicTorsionType:

Public Member Functions

 HarmonicTorsionType (RealType d0, RealType phi0)
 
virtual void calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi)
 

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 73 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 78 of file HarmonicTorsionType.hpp.

Friends And Related Symbol Documentation

◆ operator<<

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

Definition at line 105 of file HarmonicTorsionType.hpp.


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