Multiple-histogram reweighting

The coil-to-globule transition was studied for designed HP copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithms and multiple histogram reweighting [100,101] and by a numer-... 

For obtaining the canonical distributions, the multiple-histogram reweighting techniques [9,10] are particularly suitable. Suppose we have made a single... 

Shi, W., Zhao, X., and Johnson, J.K. (2002). Phase transitions of adsorbed fluids computed from multiple-histogram reweighting. Mol. Phys., 100, 2139-50. 

A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt,/. Chem. Phys., 128, 154716 (2008). Multiple Histogram Reweighting Method for the Surface Tension Calculation. 

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-... 

The efficiency of PERM depends on the simulation temperature. Therefore, a precise estimation of the density of states requires separate simulations at different temperatures. Then, the density of states can be constructed by means of the multiple-histogram reweighting method [86]. Although being a powerful method, it is difficult to keep track of the statistical errors involved in the individual histograms obtained in the simulations. 

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