Titel
S-shooting: a Bennett–Chandler-like method for the computation of rate constants from committor trajectories
Abstract
Mechanisms of rare transitions between long-lived stable states are often analyzed in terms of commitment probabilities, determined from swarms of short molecular dynamics trajectories. Here, we present a computer simulation method to determine rate constants from such short trajectories combined with free energy calculations. The method, akin to the Bennett–Chandler approach for the calculation of reaction rate constants, requires the definition of a valid reaction coordinate and can be applied to both under- and overdamped dynamics. We verify the correctness of the algorithm using a one-dimensional random walker in a double-well potential and demonstrate its applicability to complex transitions in condensed systems by calculating cavitation rates for water at negative pressures.
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:520635
Erschienen in
Titel
Faraday Discussions
Band
195
Seitenanfang
345
Seitenende
364
Verlag
Royal Society of Chemistry (RSC)
Erscheinungsdatum
2016
Zugänglichkeit

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