Metropolis Algorithms in Generalized Ensemble

Physics – Condensed Matter – Statistical Mechanics

Scientific paper

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10 pages, (RevTeX), 8 figures, to be published in the Proceedings of the Monte Carlo Method in the Physical Sciences: Celebrat

Scientific paper

10.1063/1.1632136

In complex systems such as spin systems and protein systems, conventional simulations in the canonical ensemble will get trapped in states of energy local minima. We employ the generalized-ensemble algorithms in order to overcome this multiple-minima problem. Two well-known generalized-ensemble algorithms, namely, multicanonical algorithm and replica-exchange method, are described. We then present four new generalized-ensemble algorithms as further extensions of the two methods. Effectiveness of the new methods are illustrated with a Potts model, Lennard-Jones fluid system, and protein system.

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