A transition-rate investigation by molecular dynamics with the Langevin/implicit-Euler scheme

Anna M. Nyberg, Tamar Schlick

Research output: Contribution to journalArticle

Abstract

We report results from molecular dynamics simulations for a bistable piecewise-harmonic potential. A new method for molecular dynamics-the Langevin/implicit-Euler scheme-is investigated here and compared to the common Verlet integration algorithm. The implicit scheme introduces new computational and physical features since it (1) does not restrict integration time step to a very small value, and (2) effectively damps vibrational modes ω≫ωc, where ωc is a chosen cutoff frequency. The main issue we explore in this study is how different choices of time steps and cutoff frequencies affect computed transition rates. The one-dimensional, double-well model offers a simple visual and computational opportunity for observing the two different damping forces introduced by the scheme-frictional and intrinsic-and for characterizing the dominating force at a given parameter combination. Another question we examine here is the choice of time step below which the Langevin/implicit-Euler scheme produces "correct" transition rates for a model potential whose energy distribution is "well-described" classically.

Original languageEnglish (US)
Pages (from-to)4986-4996
Number of pages11
JournalThe Journal of Chemical Physics
Volume95
Issue number7
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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