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On the Relation Between Projections of the Reweighted Path Ensemble

Journal of Statistical Physics volume 145, pages 841–859 (2011)Cite this article

Abstract

We derive several distribution functions for the recently introduced reweighted path ensemble [Rogal et al. in J. Chem. Phys. 133:174109, 2010]: the configurational and path densities, the reactive current, and the generalized committors for the different path types. We relate these distributions to the free energy and to the expressions for the rate constant in the transition state theory, the reactive flux method, the transition path (interface) sampling framework, and the Bayesian path statistics. In addition, we compute the transmission coefficient (distribution) from the reweighted path ensemble. Finally, we derive the path sampling shooting point distributions. For a simple two dimensional Langevin model we illustrate how these novel distributions can be used as analysis tools in rare event simulations.

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Authors and Affiliations

  1. van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, PO Box 94157, 1090 GD, Amsterdam, The Netherlands

    Peter G. Bolhuis & Wolfgang Lechner

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  1. Peter G. Bolhuis
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  2. Wolfgang Lechner
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Correspondence to Peter G. Bolhuis.

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Bolhuis, P.G., Lechner, W. On the Relation Between Projections of the Reweighted Path Ensemble. J Stat Phys 145, 841–859 (2011). https://doi.org/10.1007/s10955-011-0324-6

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  • DOI: https://doi.org/10.1007/s10955-011-0324-6

Keywords

  • Rare event simulations
  • Transition path sampling
  • Rate constants