Generalized-ensemble simulations of spin systems and protein systems

DOI10.1016/S0010-4655(02)00436-8zbMATH Open1001.82006arXivcond-mat/0111588WikidataQ57906183 ScholiaQ57906183MaRDI QIDQ1613745FDOQ1613745

Authors: Takehiro Nagasima, Yuji Sugita, Ayori Mitsutake, Yuko Okamoto 

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

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.

Full work available at URL: https://arxiv.org/abs/cond-mat/0111588

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zbMATH Keywords

Potts modelsimulated temperingprotein foldingmulticanonical algorithmgeneralized-ensemble algorithmreplica-exchange method

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

Cites Work

• Monte Carlo study of the interacting self-avoiding walk model in three dimensions.

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