BIDIRECTIONAL MOLECULAR-DYNAMICS - INTERPRETATION IN TERMS OF A MODERN FORMULATION OF CLASSICAL MECHANICS

Authors
KERDCHAROEN T LIEDL KR RODE BM
Citation
T. Kerdcharoen et al., BIDIRECTIONAL MOLECULAR-DYNAMICS - INTERPRETATION IN TERMS OF A MODERN FORMULATION OF CLASSICAL MECHANICS, Journal of computational chemistry, 17(13), 1996, pp. 1564-1570
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
17
Issue
13
Year of publication
1996
Pages
1564 - 1570
Database
ISI
SICI code
0192-8651(1996)17:13<1564:BM-IIT>2.0.ZU;2-T
Abstract
The validity and applicability of bidirectional molecular dynamics is shown in terms of modern classical mechanics. A simple interpretation of bidirectional molecular dynamics is given. This interpretation just ifies an easy approach to start from an equilibrium configuration, to perform simulations in parallel in ''forward'' and ''backward'' time d irection, and to combine the two obtained trajectories into a single o ne for proper evaluation of statistical quantities. Practical results, obtained for liquid ammonia, are presented. (C) 1995 by John Wiley & Sons, Inc.