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Weighted histogram analysis method WHAM

Iterative Weighted Histogram Analysis Method (WHAM)... [Pg.887]

Wang-Landau recursion method, 57 Weighted histogram analysis method (WHAM), 274... [Pg.312]

The AG(Xm) term in Equation 7.7 is sometimes replaced by a term obtained by the weighted histograms analysis method (WHAM), which is intended to provide the best overlap of results from simulations at different z -33 PMF approaches have been blamed for suffering from major... [Pg.169]

When multiple alchemical intermediates are used, the weighted histogram analysis method (WHAM) [30-32], can be applied to use information from all alchemical intermediates to obtain an optimal estimate of the free energy differences between all pairs ... [Pg.44]

Thus, the question is whether the combination of Metropolis data obtained in simulations at different temperatures can yield an improved estimate g E). This is indeed possible by means of the multiple-histogram reweighting method [86], sometimes also called weighted histogram analysis method (WHAM) [87]. Even though the general idea is simple, the actual implementation is not trivial. The reason is that conventional Monte Carlo simulation techniques such as the Metropolis method cannot yield absolute estimates for the partition sum Z T)= g E) i. e., estimates for the density of states at differ-... [Pg.105]

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See also in sourсe #XX -- [ Pg.180 , Pg.181 , Pg.187 , Pg.190 ]

See also in sourсe #XX -- [ Pg.386 , Pg.396 , Pg.454 , Pg.458 ]



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