Second-order integrators for Langevin equations with holonomic constraints

Eric Vanden-Eijnden, Giovanni Ciccotti

Research output: Contribution to journalArticle

Abstract

We propose a numerical scheme for the integration of the Langevin equation which is second-order accurate. More importantly, we indicate how to generalize this scheme to situations where holonomic constraints are added and show that the resulting scheme remains second-order accurate.

Original languageEnglish (US)
Pages (from-to)310-316
Number of pages7
JournalChemical Physics Letters
Volume429
Issue number1-3
DOIs
StatePublished - Sep 29 2006

ASJC Scopus subject areas

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

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