Literature DB >> 16729807

Forward flux sampling-type schemes for simulating rare events: efficiency analysis.

Rosalind J Allen1, Daan Frenkel, Pieter Rein ten Wolde.   

Abstract

We analyze the efficiency of several simulation methods which we have recently proposed for calculating rate constants for rare events in stochastic dynamical systems in or out of equilibrium. We derive analytical expressions for the computational cost of using these methods and for the statistical error in the final estimate of the rate constant for a given computational cost. These expressions can be used to determine which method to use for a given problem, to optimize the choice of parameters, and to evaluate the significance of the results obtained. We apply the expressions to the two-dimensional nonequilibrium rare event problem proposed by Maier and Stein [Phys. Rev. E 48, 931 (1993)]. For this problem, our analysis gives accurate quantitative predictions for the computational efficiency of the three methods.

Year:  2006        PMID: 16729807     DOI: 10.1063/1.2198827

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  21 in total

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9.  Automatic error control during forward flux sampling of rare events in master equation models.

Authors:  Max C Klein; Elijah Roberts
Journal:  J Chem Phys       Date:  2020-01-21       Impact factor: 3.488

10.  Milestoning with wind: Exploring the impact of a biasing potential in exact calculation of kinetics.

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Journal:  J Chem Phys       Date:  2020-06-14       Impact factor: 3.488

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