The recently formulated weighted histogram analysis method (WHAM)' is an extension of Ferrenberg and Swendsen's multiple histogram technique for freeenergy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surfa
Increasing the Efficiency of Free Energy Calculations Using Parallel Tempering and Histogram Reweighting
β Scribed by Rick, Steven W.
- Book ID
- 127241849
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 97 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1549-9618
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## Abstract The weighted histogram analysis method (WHAM) has become the standard technique for the analysis of umbrella sampling simulations. In this article, we address the challenges (1) of obtaining fast and accurate solutions of the coupled nonlinear WHAM equations, (2) of quantifying the stat
A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener