Shifted forces in molecular dynamics
Soft Condensed Matter
2013-01-29 v3 Statistical Mechanics
Abstract
Simulations involving the Lennard-Jones potential usually employ a cut-off at . This paper investigates the possibility of reducing the cut-off. Two different cut-off implementations are compared, the standard shifted potential cut-off and the less commonly used shifted forces cut-off. The first has correct forces below the cut-off, whereas the shifted forces cut-off modifies Newton's equations at all distances. The latter is nevertheless superior; we find that for most purposes realistic simulations may be obtained using a shifted-forces cut-off at , even though the pair force is here 30 times larger than at .
Cite
@article{arxiv.1012.1116,
title = {Shifted forces in molecular dynamics},
author = {Søren Toxvaerd and Jeppe C. Dyre},
journal= {arXiv preprint arXiv:1012.1116},
year = {2013}
}