AN OPTIMIZED ALGORITHM FOR MOLECULAR-DYNAMICS SIMULATION OF LARGE-SCALE SYSTEMS

Authors
GLIKMAN E KELSON I DOAN NV TIETZE H
Citation
E. Glikman et al., AN OPTIMIZED ALGORITHM FOR MOLECULAR-DYNAMICS SIMULATION OF LARGE-SCALE SYSTEMS, Journal of computational physics, 124(1), 1996, pp. 85-92
Citations number
19
Categorie Soggetti
Mathematical Method, Physical Science","Computer Science Interdisciplinary Applications","Physycs, Mathematical
Journal title
Journal of computational physics → ACNP
ISSN journal
00219991
Volume
124
Issue
1
Year of publication
1996
Pages
85 - 92
Database
ISI
SICI code
0021-9991(1996)124:1<85:AOAFMS>2.0.ZU;2-F
Abstract
A method of optimizing molecular dynamics calculations is presented. T he method employs multiple time steps across the computational crystal both for the force evaluation and the neighbor list updating. The tim e step for each individual atom is chosen according to general criteri a which reproduce overall accuracy while saving CPU lime. A detailed a pplication is presented to demonstrate the reduction in computation ti me and the reproducibility of the results. (C) 1996 Academic Press, In c.