Special stability advantages of position-Verlet over velocity-Verlet in multiple-time step integration

P. F. Batcho, T. Schlick

Research output: Contribution to journalArticle

Abstract

A theoretical study of a two-component harmonic oscillator that compares the position-Verlet to velocity-Verlet for multiple-time step integration was carried out. The stability analysis suggested better numerical behavior for position-Verlet results when the inner time step approached its Verlet stability limit. Numerical analysis also indicated the advantages of the position-Verlet scheme for fastest time scales of the system. Similar trends were obtained for a biomolecular system, a solvated protein and Newtonian and Langevin dynamics.

Original languageEnglish (US)
Pages (from-to)4019-4029
Number of pages11
JournalJournal of Chemical Physics
Volume115
Issue number9
DOIs
StatePublished - Sep 1 2001

ASJC Scopus subject areas

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

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