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Generalized-ensemble simulations of spin systems and protein systems

T. Nagasima·Y. Sugita·A. Mitsutake·Y. 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. Three well-known generalized-ensemble algorithms, namely, multicanonical algorithm, simulated tempering, and replica-exchange method, are described. We then present three new generalized-ensemble algorithms based on the combinations of the three methods. Effectiveness of the new methods are tested with a Potts model and protein systems.

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T. Nagasima, Y. Sugita, A. Mitsutake, Y. Okamoto. 2001-11-30. Generalized-ensemble simulations of spin systems and protein systems. https://doi.org/10.1016/s0010-4655(02)00436-8

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