Committors, first-passage times, fluxes, Markov states, milestones, and all that
Committors, first-passage times, fluxes, Markov states, milestones, and all that
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DOI：
10.1063/1.5079742
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发表时间：
2019-02-07
影响因子：
4.4
通讯作者：
Szabo, Attila
中科院分区：
文献类型：
--
作者：
Berezhkovskii, Alexander M.;Szabo, Attila
在一维电位上的里程碑始于选择一组称为里程碑的点，并从每个里程碑开始启动短轨迹，当它们第一次到达相邻的里程碑时终止。根据这些轨迹的平均持续时间和它们终止的概率，可以构建一个速率矩阵，然后用于计算任意两个里程碑之间的平均首次通过时间（MFPT）。所有这些MFPT都是精确的。在这里，我们采用一种观点，从这种观点来看，这种显著的结果是意料之中的。此外，我们澄清了“状态”的性质，这些状态的相互转换是用从短轨迹获得的信息构建的速率矩阵来描述的，并提供了这些状态的“平衡种群”的微观表达式，即提交者的平衡平均值。
Milestoning on a one-dimensional potential starts by choosing a set of points, called milestones, and initiating short trajectories from each milestone, which are terminated when they reach an adjacent milestone for the first time. From the average duration of these trajectories and the probabilities of where they terminate, a rate matrix can be constructed and then used to calculate the mean first-passage time (MFPT) between any two milestones. All these MFPT's turn out to be exact. Here we adopt a point of view from which this remarkable result is not unexpected. In addition, we clarify the nature of the "states" whose interconversion is described by the rate matrix constructed using information obtained from short trajectories and provide a microscopic expression for the "equilibrium population" of these states in terms of equilibrium averages of the committors.