ParM  parm
A molecular dynamics library
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LennardJonesCutPair Struct Reference

Truncated and shifted Lennard-Jones, in the form \(V(r) = \epsilon \left(\frac{\sigma^6}{r^6} - 1\right)^2\). More...

#include <interaction.hpp>

Public Member Functions

 LennardJonesCutPair (EpsSigCutAtom a1, EpsSigCutAtom a2)
 LennardJonesCutPair (IEpsISigCutAtom a1, IEpsISigCutAtom a2)
flt energy (Box &box)
Vec forces (Box &box)

Public Attributes

LennardJonesCut inter
AtomID atom1
AtomID atom2

Detailed Description

Truncated and shifted Lennard-Jones, in the form \(V(r) = \epsilon \left(\frac{\sigma^6}{r^6} - 1\right)^2\).

Epsilons and sigmas are resolved with \(\epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j}\) and \(\sigma_{ij} = \frac{\sigma_i + \sigma_2}{2}\).

A cut of 1.0 is a cut at the minimum; a cut at 2.5 is typical.

Constructor & Destructor Documentation

LennardJonesCutPair::LennardJonesCutPair ( EpsSigCutAtom  a1,
EpsSigCutAtom  a2 
LennardJonesCutPair::LennardJonesCutPair ( IEpsISigCutAtom  a1,
IEpsISigCutAtom  a2 

Member Function Documentation

flt LennardJonesCutPair::energy ( Box box)
Vec LennardJonesCutPair::forces ( Box box)

Member Data Documentation

AtomID LennardJonesCutPair::atom1
AtomID LennardJonesCutPair::atom2
LennardJonesCut LennardJonesCutPair::inter

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