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PROCEDIA
2010

Free energy computation by controlled Langevin dynamics

13 years 9 months ago
Free energy computation by controlled Langevin dynamics
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.
Juan C. Latorre, Carsten Hartmann, Christof Sch&uu
Added 30 Jan 2011
Updated 30 Jan 2011
Type Journal
Year 2010
Where PROCEDIA
Authors Juan C. Latorre, Carsten Hartmann, Christof Schütte
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