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.
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7 February 2019
Research Article|
February 06 2019
Committors, first-passage times, fluxes, Markov states, milestones, and all that
Special Collection:
Markov Models of Molecular Kinetics
Alexander M. Berezhkovskii;
Alexander M. Berezhkovskii
a)
1
Mathematical and Statistical Computing Laboratory, Office of Intramural Research, Center for Information Technology, National Institutes of Health
, Bethesda, Maryland 20892, USA
a)Author to whom correspondence should be addressed: [email protected].
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Attila Szabo
Attila Szabo
2
Laboratory of Chemical Physics, National institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health
, Bethesda, Maryland 208192, USA
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a)Author to whom correspondence should be addressed: [email protected].
Note: This article is part of the Special Topic “Markov Models of Molecular Kinetics” in J. Chem. Phys.
J. Chem. Phys. 150, 054106 (2019)
Article history
Received:
November 02 2018
Accepted:
January 05 2019
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Citation
Alexander M. Berezhkovskii, Attila Szabo; Committors, first-passage times, fluxes, Markov states, milestones, and all that. J. Chem. Phys. 7 February 2019; 150 (5): 054106. https://doi.org/10.1063/1.5079742
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