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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

General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application

http://hdl.handle.net/2237/26004
http://hdl.handle.net/2237/26004
387a05ba-7b6a-4234-bea7-393a43ebfd2e
名前 / ファイル ライセンス アクション
NagaiJPSJ2017.pdf NagaiJPSJ2017.pdf ファイル公開:2018/01/15 (218.7 kB)
Item type 学術雑誌論文 / Journal Article(1)
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

WEKO 70696

en Nagai, Tetsuro

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 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
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
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