Premium
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics
Author(s) -
Kerdcharoen Teerakiat,
Liedl Klaus R.,
Rode Bernd M.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199610)17:13<1564::aid-jcc8>3.0.co;2-q
Subject(s) - interpretation (philosophy) , simple (philosophy) , statistical physics , molecular dynamics , statistical mechanics , dynamics (music) , computer science , classical mechanics , physics , quantum mechanics , epistemology , philosophy , acoustics , programming language
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. © 1996 by John Wiley & Sons, Inc.