Multiple time scale simulation of a flexible model of CO2

Mark 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
StatePublished - 1994

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Equations of motion
Program processors
simulation
reference systems
equations of motion
collisions
propagation
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Multiple time scale simulation of a flexible model of CO2 . / Tuckerman, Mark; Langel, Walter.

In: The Journal of chemical physics, Vol. 100, No. 9, 1994, p. 6368-6371.

Research output: Contribution to journalArticle

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