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General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application
http://hdl.handle.net/2237/26004
http://hdl.handle.net/2237/26004387a05ba-7b6a-4234-bea7-393a43ebfd2e
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 | 2017-04-18 | |||||
タイトル | ||||||
タイトル | General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application | |||||
言語 | en | |||||
著者 |
Nagai, Tetsuro
× Nagai, Tetsuro |
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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 ©2017 The Physical Society of Japan 日本物理学会 | |||||
抄録 | ||||||
内容記述 | Replica-exchange molecular dynamics (REMD) has demonstrated its efficiency by combining trajectories of a wide range of temperatures. As an extension of the method, the author formalizes the mass-manipulating replica-exchange molecular dynamics (MMREMD) method that allows for arbitrary mass scaling with respect to temperature and individual particles. The formalism enables the versatile application of mass-scaling approaches to the REMD method. The key change introduced in the novel formalism is the generalized rules for the velocity and momentum scaling after accepted replica-exchange attempts. As an application of this general formalism, the refinement of the viscosity-REMD (V-REMD) method [P. H. Nguyen, J. Chem. Phys. 132, 144109 (2010)] is presented. Numerical results are provided using a pilot system, demonstrating easier and more optimized applicability of the new version of V-REMD as well as the importance of adherence to the generalized velocity scaling rules. With the new formalism, more sound and efficient simulations will be performed. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | ja | |||||
出版者 | 日本物理学会 | |||||
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 | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.7566/JPSJ.86.014003 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0031-9015 | |||||
書誌情報 |
en : Journal of the Physical Society of Japan 巻 86, p. 014003-014003, 発行日 2017-01-15 |
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著者版フラグ | ||||||
値 | author | |||||
URI | ||||||
識別子 | http://dx.doi.org/10.7566/JPSJ.86.014003 | |||||
識別子タイプ | DOI | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/26004 | |||||
識別子タイプ | HDL |