Forward flux sampling-type schemes for simulating rare events: efficiency analysis
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.
|Journal||J. Chem. Phys.|
Allen, R.J, Frenkel, D, & ten Wolde, P.R. (2006). Forward flux sampling-type schemes for simulating rare events: efficiency analysis. J. Chem. Phys., 124(Article number: 194111), 1–17. doi:10.1063/1.2198827