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

P. F. Batcho; D. A. Case; T. Schlick

doi:10.1063/1.1389854

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

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

Chemistry

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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 language	English (US)
Pages (from-to)	4003-4018
Number of pages	16
Journal	Journal of Chemical Physics
Volume	115
Issue number	9
DOIs	https://doi.org/10.1063/1.1389854
State	Published - Sep 1 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AB - 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.

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

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