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2021-06-14
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論文情報
タイトル
Coupled Nosé-Hoover equations of motion to implement a fluctuating heat-bath temperature
著者
Moritsugu, Kei
Moritsugu, Kei
Fukuda, Ikuo
Fukuda, Ikuo
抄録
The Nosé-Hoover equation provides a universal and powerful protocol in computer simulation to realize an equilibrium canonical temperature for a target physical system, and thus fruitful gains are expected in the utility if plural Nosé-Hoover equations are suitably coupled. Here, to realize a nonequilibrium temperature, we present coupled Nosé-Hoover equations in which the physical system and a temperature system are dynamically coupled. The temperature fluctuations generated by this newly defined temperature system are not ad hoc, and their statistical distribution is completely described. This allows sampling of the physical system that develops at the nonequilibrium temperature. Since the total system is governed by a prescribed distribution, the equilibrium of the physical system is also reconstructed by reweighting. We provide a scheme for setting the distribution of the dynamical inverse temperature as well as statistical relationship between dynamical and physical temperatures. The statistical and dynamical features and the sampling abilities of the current method were demonstrated via distributions, trajectories, dynamical correlations, and free energy landscapes for a model system and a biomolecular system. Our coupled Nosé-Hoover scheme works well, and allows a physical system to be simulated in a nonequilibrium-temperature heat bath with both statistical and arbitrary definitions, which will also facilitate applications to enhanced sampling of physical systems in equilibrium.
掲載誌名
PHYSICAL REVIEW E
巻
93
号
3
開始ページ
033306
刊行年月
2015-08-18
ISSN
24700045
24700053
URL
http://hdl.handle.net/11094/52426
関連情報 (references)
http://dx.doi.org/10.1103/PhysRevE.93.033306
言語
英語
カテゴリ
学術雑誌論文 Journal Article
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DCTERMS.bibliographicCitation
PHYSICAL REVIEW E.93(3) P.033306
DC.title
Coupled Nosé-Hoover equations of motion to implement a fluctuating heat-bath temperature
DC.creator
Moritsugu, Kei
Fukuda, Ikuo
DC.language" scheme="DCTERMS.RFC1766
英語
DCTERMS.issued" scheme="DCTERMS.W3CDTF
2015-08-18
DC.identifier" scheme="DCTERMS.URI
http://hdl.handle.net/11094/52426
DCTERMS.abstract
The Nosé-Hoover equation provides a universal and powerful protocol in computer simulation to realize an equilibrium canonical temperature for a target physical system, and thus fruitful gains are expected in the utility if plural Nosé-Hoover equations are suitably coupled. Here, to realize a nonequilibrium temperature, we present coupled Nosé-Hoover equations in which the physical system and a temperature system are dynamically coupled. The temperature fluctuations generated by this newly defined temperature system are not ad hoc, and their statistical distribution is completely described. This allows sampling of the physical system that develops at the nonequilibrium temperature. Since the total system is governed by a prescribed distribution, the equilibrium of the physical system is also reconstructed by reweighting. We provide a scheme for setting the distribution of the dynamical inverse temperature as well as statistical relationship between dynamical and physical temperatures. The statistical and dynamical features and the sampling abilities of the current method were demonstrated via distributions, trajectories, dynamical correlations, and free energy landscapes for a model system and a biomolecular system. Our coupled Nosé-Hoover scheme works well, and allows a physical system to be simulated in a nonequilibrium-temperature heat bath with both statistical and arbitrary definitions, which will also facilitate applications to enhanced sampling of physical systems in equilibrium.
citation_title
Coupled Nosé-Hoover equations of motion to implement a fluctuating heat-bath temperature
citation_author
Moritsugu, Kei
Fukuda, Ikuo
citation_language
英語
citation_date
2015-08-18
citation_journal_title
PHYSICAL REVIEW E
citation_volume
93
citation_issue
3
citation_firstpage
033306
citation_issn
24700045
24700053
citation_public_url
http://hdl.handle.net/11094/52426