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Metropolis Algorithms in Generalized Ensemble

Yuko Okamoto
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Abstract

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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Yuko Okamoto. 2003-08-06. Metropolis Algorithms in Generalized Ensemble. https://doi.org/10.1063/1.1632136

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