Allen Rosalind J, Frenkel Daan, ten Wolde Pieter Rein
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands.
J Chem Phys. 2006 May 21;124(19):194111. doi: 10.1063/1.2198827.
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.
我们分析了几种最近提出的用于计算处于平衡态或非平衡态的随机动力系统中罕见事件速率常数的模拟方法的效率。我们推导了使用这些方法的计算成本以及给定计算成本下速率常数最终估计值的统计误差的解析表达式。这些表达式可用于确定针对给定问题使用哪种方法、优化参数选择以及评估所得结果的显著性。我们将这些表达式应用于迈尔和斯坦因提出的二维非平衡罕见事件问题[《物理评论E》48, 931 (1993)]。对于这个问题，我们的分析给出了这三种方法计算效率的准确定量预测。
