Free energy computation by controlled Langevin dynamics
نویسندگان
چکیده
منابع مشابه
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 pertu...
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ژورنال
عنوان ژورنال: Procedia Computer Science
سال: 2010
ISSN: 1877-0509
DOI: 10.1016/j.procs.2010.04.179