Optimum bias for fast-switching free energy calculations

Details Optimum bias for fast-switching free energy calculations Optimum bias for fast-switching free energy calculations

2007-10-08

arxiv.org/abs/0710.1529v1

Physics

Condensed Matter

Statistical Mechanics

6 pages, 4 figures

Scientific paper

10.1016/j.cpc.2008.01.017

We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compared to other bias functions using a particle pulled through a viscous fluid as an illustrative example. Our analysis indicates that the uncertainty in the free energy is smallest if both dominant and typical work values are sampled with high frequency.

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