Extrapolative Analysis of Fast-Switching Free Energy Estimates in a Molecular System

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dc.creatorZuckerman, Daniel M.
dc.creatorWoolf, Thomas B.
dc.date2001-07-27
dc.date.accessioned2026-07-07T05:46:08Z
dc.date.available2026-07-07T05:46:08Z
dc.descriptionWe perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results suggest that extrapolation can greatly reduce the systematic error in DF estimated from a small number of very fast switches. Our extrapolation procedure uses block-averages of finite-data estimates, and appears to be particularly useful for broad, non-Gaussian distributions of data which produce substantial systematic errors with insufficient data. In every tested case, the extrapolative results were better than direct estimates.
dc.description15 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/physics/0107066
dc.identifierhttp://arxiv.org/abs/physics/0107066
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/84233
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.subjectData Analysis, Statistics and Probability
dc.titleExtrapolative Analysis of Fast-Switching Free Energy Estimates in a Molecular System
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