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

摘要

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. (C) 1995 by John Wiley & Sons, Inc. [References: 28]