ParM  parm
A molecular dynamics library
Public Member Functions | Public Attributes | List of all members
LJRepulsePair Struct Reference

Repulsive LJ: \(V(r) = \epsilon \left(\frac{\sigma^6}{r^6} - 1\right)^2\). More...

#include <interaction.hpp>

Public Member Functions

 LJRepulsePair (EpsSigAtom LJ1, EpsSigAtom LJ2)
flt energy (Box &box)
Vec forces (Box &box)

Public Attributes

flt epsilon
flt sigma
AtomID atom1
AtomID atom2

Detailed Description

Repulsive LJ: \(V(r) = \epsilon \left(\frac{\sigma^6}{r^6} - 1\right)^2\).

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

cutoff is at sigma, where the potential minimum is.

Constructor & Destructor Documentation

LJRepulsePair::LJRepulsePair ( EpsSigAtom  LJ1,
EpsSigAtom  LJ2 

Member Function Documentation

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

Member Data Documentation

AtomID LJRepulsePair::atom1
AtomID LJRepulsePair::atom2
flt LJRepulsePair::epsilon
flt LJRepulsePair::sigma

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