Communication: multicanonical entropy-like solution of statistical temperature weighted histogram analysis method.

J Chem Phys

Departamento de Física, FFCLRP, Universidade de São Paulo, Avenida Bandeirantes, 3900, 14040-901, Ribeirão Preto, SP, Brazil.

Published: October 2011

A multicanonical update relation for calculation of the microcanonical entropy S(micro)(E) by means of the estimates of the inverse statistical temperature β(S), is proposed. This inverse temperature is obtained from the recently proposed statistical temperature weighted histogram analysis method (ST-WHAM). The performance of ST-WHAM concerning the computation of S(micro)(E) from canonical measures, in a model with strong free-energy barriers, is also discussed on the basis of comparison with the multicanonical simulation estimates.

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http://dx.doi.org/10.1063/1.3651627DOI Listing

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