✦ LIBER ✦

Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics

✍ Scribed by Kerdcharoen, Teerakiat; Liedl, Klaus R.; Rode, Bernd M.

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 518 KB
Volume: 17
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199610)17:13<1564::aid-jcc8>3.0.co;2-q

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✦ Synopsis

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 justifies an easy approach to start from an equilibrium configuration, to perform simulations in parallel in "forward" and "backward" time direction, and to combine the two obtained trajectories into a single one for proper evaluation of statistical quantities. Practical results, obtained for liquid ammonia, are presented.

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