Multi-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that

Ayori Mitsutake, Yoshiharu Mori, Yuko Okamoto

研究成果: Article査読

6 被引用数 (Scopus)

抄録

We discuss multi-dimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term with a coupling constant λ. We then perform a multi-dimensional multicanonical simulation where a random walk in E 0 and V space is realized. We can alternately perform a multi-dimensional simulated-tempering simulation where a random walk in temperature T and parameter λ is realized. The results of the multi-dimensional replica-exchange simulations can be used to determine the weight factors for these multi-dimensional multicanonical and simulated tempering simulations. Two examples of the above methods are presented for biomoleculr systems where the parameter λ corresponds to the solvation parameter and the pressure. In the former, a random walk in the conformational energy and solvation free energy is performed, and in the latter, a random walk in the potential energy and volume is realized.

本文言語English
ページ(範囲)89-105
ページ数17
ジャーナルPhysics Procedia
4
DOI
出版ステータスPublished - 2010

ASJC Scopus subject areas

  • 物理学および天文学一般

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