Multiple time scale simulation of a flexible model of CO2

Mark E. Tuckerman, Walter Langel

Research output: Contribution to journalArticle

Abstract

The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of fexible CO2. The forces are broken up according to three different time scales corresponding to the internal motion, short-range impulsive collisions, and long-range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.

Original languageEnglish (US)
Pages (from-to)6368-6371
Number of pages4
JournalThe Journal of Chemical Physics
Volume100
Issue number9
DOIs
StatePublished - 1994

ASJC Scopus subject areas

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

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