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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

Multidimensional generalized-ensemble algorithms for complex systems

http://hdl.handle.net/2237/12622
http://hdl.handle.net/2237/12622
0d5b38fb-97d2-4645-a81e-9ce84f21f7aa
名前 / ファイル ライセンス アクション
JChemPhys_130_214105.pdf JChemPhys_130_214105.pdf (1.5 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2010-01-20
タイトル
タイトル Multidimensional generalized-ensemble algorithms for complex systems
言語 en
著者 Mitsutake, Ayori

× Mitsutake, Ayori

WEKO 32371

en Mitsutake, Ayori

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 32372

en Okamoto, Yuko

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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 Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
キーワード
主題Scheme Other
主題 molecular electronic states
キーワード
主題Scheme Other
主題 organic compounds
キーワード
主題Scheme Other
主題 potential energy functions
抄録
内容記述 We give general formulations of the multidimensional 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. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E0 space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an -helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution. © 2009 American Institute of Physics.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 American Institite of Physics
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/10.1063/1.3127783
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : THE JOURNAL OF CHEMICAL PHYSICS

巻 130, 号 21, p. 214105-214105, 発行日 2009-06-04
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/12622
識別子タイプ HDL
URI
識別子 http://dx.doi.org/10.1063/1.3127783
識別子タイプ DOI
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