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Free energy computation by controlled Langevin processes.

Please always quote using this URN:urn:nbn:de:0296-matheon-7088
  • We propose a nonequilibrium sampling method for computing free energy profiles along a given reaction coordinate. The method consists of two parts: a controlled Langevin sampler that generates nonequilibrium bridge paths conditioned by the reaction coordinate, and Jarzynski’s formula for reweighting the paths. Our derivation of the equa- tions of motion of the sampler is based on stochastic perturbation of a controlled dissipative Hamiltonian system, for which we prove Jarzynski’s identity as a special case of the Feynman-Kac formula. We illustrate our method by means of a suitable numerical example and briefly discuss issues of optimally choosing the control protocol for the reaction coordinate.

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Metadaten
Author:Juan Cristobal Latorre Biagini, Carsten Hartmann, Christof Schütte
URN:urn:nbn:de:0296-matheon-7088
Referee:Christof Schütte
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2010/03/09
Release Date:2010/03/09
Institute:Freie Universität Berlin
Zuse Institute Berlin (ZIB)
Preprint Number:715
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