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Multi-dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that
http://hdl.handle.net/2237/00029163
http://hdl.handle.net/2237/000291633cbcb545-5084-4440-9bcc-cad4ac2fb9fd
名前 / ファイル | ライセンス | アクション |
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S187538921000297X-main (1.1 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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× Mori, Yoshiharu× 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 | (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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著者版フラグ | ||||||
値 | publisher |