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  )

inline

Member Function Documentation

flt LJRepulsePair::energy ( Box &  box )

inline

Vec LJRepulsePair::forces ( Box &  box )

inline

Member Data Documentation

AtomID LJRepulsePair::atom1

AtomID LJRepulsePair::atom2

flt LJRepulsePair::epsilon

flt LJRepulsePair::sigma

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

• src/interaction.hpp