{"created":"2021-03-01T06:31:43.369477+00:00","id":23838,"links":{},"metadata":{"_buckets":{"deposit":"61ed5eaf-3f4d-47b9-b46c-fc68b5e47fb8"},"_deposit":{"id":"23838","owners":[],"pid":{"revision_id":0,"type":"depid","value":"23838"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00023838","sets":["336:695:696"]},"author_link":["70696"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2017-01-15","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"014003","bibliographicPageStart":"014003","bibliographicVolumeNumber":"86","bibliographic_titles":[{"bibliographic_title":"Journal of the Physical Society of Japan","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"DOI","subitem_identifier_uri":"http://dx.doi.org/10.7566/JPSJ.86.014003"},{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/26004"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"日本物理学会","subitem_publisher_language":"ja"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.7566/JPSJ.86.014003","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright ©2017 The Physical Society of Japan 日本物理学会","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0031-9015","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Nagai, Tetsuro","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"70696","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-01-15"}],"displaytype":"detail","filename":"NagaiJPSJ2017.pdf","filesize":[{"value":"218.7 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"NagaiJPSJ2017.pdf ファイル公開：2018/01/15","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/23838/files/NagaiJPSJ2017.pdf"},"version_id":"eb76b6b8-9c79-4fd1-a9e6-1d4e2947b410"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2017-04-18"},"publish_date":"2017-04-18","publish_status":"0","recid":"23838","relation_version_is_last":true,"title":["General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:13:52.622314+00:00"}