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.
Author: | Juan Cristobal Latorre Biagini, Carsten Hartmann, Christof Schütte |
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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 |