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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

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

http://hdl.handle.net/2237/00029163
http://hdl.handle.net/2237/00029163
3cbcb545-5084-4440-9bcc-cad4ac2fb9fd
名前 / ファイル ライセンス アクション
S187538921000297X-main.pdf S187538921000297X-main (1.1 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-26
タイトル
タイトル Multi-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that
言語 en
著者 Mitsutake, Ayori

× Mitsutake, Ayori

WEKO 88325

en Mitsutake, Ayori

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Mori, Yoshiharu

× Mori, Yoshiharu

WEKO 88326

en Mori, Yoshiharu

Search repository
Okamoto, Yuko

× Okamoto, Yuko

WEKO 88327

en Okamoto, Yuko

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 (c) 2010 Published by Elsevier B.V. Open access under CC BY-NC-ND license.
キーワード
主題Scheme Other
主題 Generalized-ensemble algorithms
キーワード
主題Scheme Other
主題 Multicanonical algorithm
キーワード
主題Scheme Other
主題 Simulated tempering
キーワード
主題Scheme Other
主題 Replica-exchange method
キーワード
主題Scheme Other
主題 Parallel tempering
キーワード
主題Scheme Other
主題 Mont Carlo
キーワード
主題Scheme Other
主題 Molecular dynamics
抄録
内容記述 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 E0 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.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 Elsevier
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1016/j.phpro.2010.08.012
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 1875-3892
書誌情報 en : Physics Procedia

巻 4, p. 89-105, 発行日 2010-08
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