Generalized-ensemble simulations of spin systems and protein systems

Details Generalized-ensemble simulations of spin systems and protein systems Generalized-ensemble simulations of spin systems and protein systems

2001-11-30

arxiv.org/abs/cond-mat/0111588v1

Physics

Condensed Matter

Statistical Mechanics

12 pages, (LaTeX2e), 6 figures, Computer Physics Communications, in press

Scientific paper

10.1016/S0010-4655(02)00436-8

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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