Latorre, J.C. and Hartmann, C. and Schütte, Ch.
(2010)
*Free energy computation by controlled Langevin processes.*
Procedia Computer Science, 1
(1).
pp. 1591-1600.

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Official URL: http://dx.doi.org/10.1016/j.procs.2010.04.179

## Abstract

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 equations 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.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics > Mathematical Methods |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > Cellular Mechanics Group Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |

ID Code: | 801 |

Deposited By: | Carsten Hartmann |

Deposited On: | 13 Jan 2010 14:49 |

Last Modified: | 03 Mar 2017 14:40 |

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