Explicit reversible integrators for extended systems dynamics

Glenn J. Martyna, Mark E. Tuckerman, Douglas J. Tobias, Michael L. Klein

Research output: Contribution to journalArticle

Abstract

Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.

Original languageEnglish (US)
Pages (from-to)1117-1157
Number of pages41
JournalMolecular Physics
Volume87
Issue number5
DOIs
StatePublished - Apr 10 1996

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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