Journal
FARADAY DISCUSSIONS
Volume 195, Issue -, Pages 345-364Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6fd00124f
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Funding
- Austrian Science Fund (FWF) within the SFB ViCoM [F41, P24681-N20]
- Vienna Scientific Cluster (VSC) School
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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.
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