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J Chem Phys. 2012 Jun 21;136(23):234103. doi: 10.1063/1.4724301.

Steered transition path sampling.

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1
James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.

Abstract

We introduce a path sampling method for obtaining statistical properties of an arbitrary stochastic dynamics. The method works by decomposing a trajectory in time, estimating the probability of satisfying a progress constraint, modifying the dynamics based on that probability, and then reweighting to calculate averages. Because the progress constraint can be formulated in terms of occurrences of events within time intervals, the method is particularly well suited for controlling the sampling of currents of dynamic events. We demonstrate the method for calculating transition probabilities in barrier crossing problems and survival probabilities in strongly diffusive systems with absorbing states, which are difficult to treat by shooting. We discuss the relation of the algorithm to other methods.

PMID:
22779577
DOI:
10.1063/1.4724301
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