{"_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"}, "item_10_biblio_info_6": {"attribute_name": "\u66f8\u8a8c\u60c5\u5831", "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"}]}]}, "item_10_description_4": {"attribute_name": "\u6284\u9332", "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_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": "\u51fa\u7248\u8005", "attribute_value_mlt": [{"subitem_publisher": "\u65e5\u672c\u7269\u7406\u5b66\u4f1a"}]}, "item_10_rights_12": {"attribute_name": "\u6a29\u5229", "attribute_value_mlt": [{"subitem_rights": "Copyright \u00a92017 The Physical Society of Japan \u65e5\u672c\u7269\u7406\u5b66\u4f1a"}]}, "item_10_select_15": {"attribute_name": "\u8457\u8005\u7248\u30d5\u30e9\u30b0", "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": "ISSN"}]}, "item_creator": {"attribute_name": "\u8457\u8005", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Nagai, Tetsuro"}], "nameIdentifiers": [{"nameIdentifier": "70696", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "\u30d5\u30a1\u30a4\u30eb\u60c5\u5831", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2018-01-15"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "NagaiJPSJ2017.pdf", "filesize": [{"value": "218.7 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 218700.0, "url": {"label": "NagaiJPSJ2017.pdf \u30d5\u30a1\u30a4\u30eb\u516c\u958b\uff1a2018/01/15", "url": "https://nagoya.repo.nii.ac.jp/record/23838/files/NagaiJPSJ2017.pdf"}, "version_id": "eb76b6b8-9c79-4fd1-a9e6-1d4e2947b410"}]}, "item_language": {"attribute_name": "\u8a00\u8a9e", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "\u8cc7\u6e90\u30bf\u30a4\u30d7", "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": "\u30bf\u30a4\u30c8\u30eb", "attribute_value_mlt": [{"subitem_title": "General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application"}]}, "item_type_id": "10", "owner": "1", "path": ["336/695/696"], "permalink_uri": "http://hdl.handle.net/2237/26004", "pubdate": {"attribute_name": "\u516c\u958b\u65e5", "attribute_value": "2017-04-18"}, "publish_date": "2017-04-18", "publish_status": "0", "recid": "23838", "relation": {}, "relation_version_is_last": true, "title": ["General Formalism of Mass Scaling Approach for Replica-Exchange Molecular Dynamics and its Application"], "weko_shared_id": null}