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

Public Member Functions
	LennardJonesCutPair (EpsSigCutAtom a1, EpsSigCutAtom a2)

	LennardJonesCutPair (IEpsISigCutAtom a1, IEpsISigCutAtom a2)

flt	energy (Box &box)

Vec	forces (Box &box)

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
	)

inline

LennardJonesCutPair::LennardJonesCutPair	(	IEpsISigCutAtom	a1,
		IEpsISigCutAtom	a2
	)

inline

flt LennardJonesCutPair::energy ( Box & box )

inline

Vec LennardJonesCutPair::forces ( Box & box )

inline

AtomID LennardJonesCutPair::atom1

AtomID LennardJonesCutPair::atom2

LennardJonesCut LennardJonesCutPair::inter

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