Stochastic molecular dynamics in systems with multiple time scales and memory friction

Mark Tuckerman, Bruce J. Berne

Research output: Contribution to journalArticle

Abstract

The generalized Langevin equation (GLE) has been used to model a wide variety of systems in which a subset of the degrees of freedom move on a potential of mean force surface subject to fluctuating forces and dynamic friction. When there is a wide separation in the time scales for motion on the potential surface and for relaxation of the friction kernel, direct integration of the GLE is very costly in CPU time. In this paper we introduce an integrator based on our previous work using numerical analytical propagator algorithm (NAPA) and reference system propagator algorithm (RESPA) that greatly accelerates such simulations. We also discuss sampling methods for the random force. Accuracy of this algorithm is assessed by comparisons with an analytically solvable example. Introducing dynamic friction kernels determined from full molecular dynamics (MD) simulations allows us to compare the accuracy of the GLE simulations with full scale molecular dynamics simulations.

Original languageEnglish (US)
Pages (from-to)4389-4396
Number of pages8
JournalThe Journal of chemical physics
Volume95
Issue number6
StatePublished - 1991

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Molecular dynamics
friction
Friction
molecular dynamics
Data storage equipment
simulation
Computer simulation
Program processors
propagation
reference systems
integrators
Sampling
set theory
degrees of freedom
sampling

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Stochastic molecular dynamics in systems with multiple time scales and memory friction. / Tuckerman, Mark; Berne, Bruce J.

In: The Journal of chemical physics, Vol. 95, No. 6, 1991, p. 4389-4396.

Research output: Contribution to journalArticle

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