Molecular dynamics by the Backward‐Euler method

Charles S. Peskin, Tamar Schlick

Research output: Contribution to journalArticle

Abstract

This paper introduces a new computational method for molecular dynamics. The method combines the Backward‐Euler scheme for the solution of stiff differential equations with a Langevin‐equation approach to the establishment of thermal equilibrium. The method allows the user to choose a cutoff frequency ωc. Vibrational modes with frequencies below ωc will be fully excited (receive a mean energy of kT per mode), while modes with frequencies greater than ωc will be effectively frozen by the method. By setting ωc = kT/h, one can obtain reasonable agreement with the quantum‐mechanical energy distribution among the various modes, despite the classical character of the computation.

Original languageEnglish (US)
Pages (from-to)1001-1031
Number of pages31
JournalCommunications on Pure and Applied Mathematics
Volume42
Issue number7
DOIs
StatePublished - Oct 1989

ASJC Scopus subject areas

  • Mathematics(all)
  • Applied Mathematics

Fingerprint Dive into the research topics of 'Molecular dynamics by the Backward‐Euler method'. Together they form a unique fingerprint.

  • Cite this