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Multidimensional generalized-ensemble algorithms for complex systems
http://hdl.handle.net/2237/12622
http://hdl.handle.net/2237/126220d5b38fb-97d2-4645-a81e-9ce84f21f7aa
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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× 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 |
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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 |