J Chem Phys. 2004 Jul 1;121(1):44-50.

Multiple "time step" Monte Carlo simulations: application to charged systems with Ewald summation.

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Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, USA.

Abstract

Recently, we have proposed an efficient scheme for Monte Carlo simulations, the multiple "time step" Monte Carlo (MTS-MC) [J. Chem. Phys. 117, 8203 (2002)] based on the separation of the potential interactions into two additive parts. In this paper, the structural and thermodynamic properties of the simple point charge water model combined with the Ewald sum are compared for the MTS-MC real-/reciprocal-space split of the Ewald summation and the common Metropolis Monte Carlo method. We report a number of observables as a function of CPU time calculated using MC and MTS-MC. The correlation functions indicate that speedups on the order of 4.5-7.5 can be obtained for systems of 108-500 waters for n=10 splitting parameter.

PMID:: 15260521; [PubMed - indexed for MEDLINE]

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Research Support, Non-U.S. Gov't

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Water

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