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.
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21 May 2006
Research Article|
May 19 2006
Forward flux sampling-type schemes for simulating rare events: Efficiency analysis
Rosalind J. Allen;
Rosalind J. Allen
a)
FOM Institute for Atomic and Molecular Physics
, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Daan Frenkel;
Daan Frenkel
FOM Institute for Atomic and Molecular Physics
, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Pieter Rein ten Wolde
Pieter Rein ten Wolde
b)
FOM Institute for Atomic and Molecular Physics
, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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J. Chem. Phys. 124, 194111 (2006)
Article history
Received:
February 10 2006
Accepted:
March 30 2006
Citation
Rosalind J. Allen, Daan Frenkel, Pieter Rein ten Wolde; Forward flux sampling-type schemes for simulating rare events: Efficiency analysis. J. Chem. Phys. 21 May 2006; 124 (19): 194111. https://doi.org/10.1063/1.2198827
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