Single-ensemble nonequilibrium path-sampling estimates of free energy differences
Computational Physics
2009-11-10 v2
Abstract
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.
Keywords
Cite
@article{arxiv.physics/0403093,
title = {Single-ensemble nonequilibrium path-sampling estimates of free energy differences},
author = {F. Marty Ytreberg and Daniel M. Zuckerman},
journal= {arXiv preprint arXiv:physics/0403093},
year = {2009}
}
Comments
4 pages, 2 figures, to appear in Journal of Chemical Physics, June 2004, version 2 contains a comparison to thermodynamic integration