Comment on 'Checking the influence of numerically induced chaos in the computational study of intramolecular dynamics using trajectory equivalence'

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Abstract

The interpretation of a recent molecular dynamics study of equivalent trajectories is questioned. It is shown by a simple counter-example that the observed sudden damping of modes can be explained by a simple dephasing effect due to round-off error, rather than numerical chaos due to coupling terms in the Hamiltonian. The effect can be eliminated by a simple change to the averaging procedure. (C) 2002 Published by Elsevier Science B.V.

Original languageEnglish
Pages (from-to)529-531
Number of pages3
JournalChemical Physics Letters
Volume354
Issue number5-6
Publication statusPublished - 18 Mar 2002

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