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 - 1989

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Cutoff frequency
Computational methods
Molecular Dynamics
Molecular dynamics
Differential equations
Stiff Differential Equations
Thermal Equilibrium
Energy Distribution
Computational Methods
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Energy
Hot Temperature

ASJC Scopus subject areas

  • Mathematics(all)
  • Applied Mathematics

Cite this

Molecular dynamics by the Backward‐Euler method. / Peskin, Charles S.; Schlick, Tamar.

In: Communications on Pure and Applied Mathematics, Vol. 42, No. 7, 1989, p. 1001-1031.

Research output: Contribution to journalArticle

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