Committers，首次通过时间，通量，马尔可夫状态，里程碑，以及所有这些。
Committors, first-passage times, fluxes, Markov states, milestones, and all that.
机构信息
Mathematical and Statistical Computing Laboratory, Office of Intramural Research, Center for Information Technology, National Institutes of Health, Bethesda, Maryland 20892, USA.
Laboratory of Chemical Physics, National institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 208192, USA.
出版信息
J Chem Phys. 2019 Feb 7;150(5):054106. doi: 10.1063/1.5079742.
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.
一维势垒上的里程碑方法首先需要选择一组点，称为里程碑，并从每个里程碑出发开始进行短轨迹，当它们第一次到达相邻的里程碑时，短轨迹就会终止。从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，然后用它来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，我们从一个观点出发，这个显著的结果并不出人意料。此外，我们澄清了使用从短轨迹获得的信息构建的速率矩阵所描述的“状态”的性质，并根据配分函数的平衡平均值，以微观表达式表示这些状态的“平衡种群”。
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