Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations

P. F. Batcho, D. A. Case, Tamar Schlick

Research output: Contribution to journalArticle

Abstract

A multiple-time step (MTS) integration for biological molecular dynamics simulations was presented. The method applies a Trotter factorization of the Liouville operator based on the position-Verlet (VP) scheme to Newtonian and Langevin dynamics. Stable trajectories were obtained for outer time steps upto 12 fs and corresponding speedup ratios of 5 with modest Langevin forces. The PV scheme offers stability advantages at large medium steps and is similar to empirical nonlinear functions and theoretical one-dimensional harmonic oscillator.

Original languageEnglish (US)
Pages (from-to)4003-4018
Number of pages16
JournalJournal of Chemical Physics
Volume115
Issue number9
DOIs
StatePublished - Sep 1 2001

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Factorization
Molecular dynamics
Mathematical operators
mesh
Trajectories
molecular dynamics
Computer simulation
simulation
factorization
harmonic oscillators
trajectories
operators

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations. / Batcho, P. F.; Case, D. A.; Schlick, Tamar.

In: Journal of Chemical Physics, Vol. 115, No. 9, 01.09.2001, p. 4003-4018.

Research output: Contribution to journalArticle

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