Single-ensemble nonequilibrium path-sampling estimates of free energy differences

Details Single-ensemble nonequilibrium path-sampling estimates of free energy differences Single-ensemble nonequilibrium path-sampling estimates of free energy differences

2004-03-19

arxiv.org/abs/physics/0403093v2

Physics

Computational Physics

4 pages, 2 figures, to appear in Journal of Chemical Physics, June 2004, version 2 contains a comparison to thermodynamic inte

Scientific paper

10.1063/1.1760511

We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional ``toy'' test system, the new (minimally optimized) method performs roughly one hundred times faster than either optimized ``traditional'' Jarzynski calculations or conventional thermodynamic integration. The simplicity of the underlying formalism suggests the approach will find broad applicability in molecular systems.

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