{"id":149,"date":"2012-07-25T17:16:56","date_gmt":"2012-07-25T23:16:56","guid":{"rendered":""},"modified":"2012-09-14T16:32:22","modified_gmt":"2012-09-14T07:32:22","slug":"\u30df\u30aa\u30b0\u30ed\u30d3\u30f3\u306e\u5168\u96fb\u5b50\u8a08\u7b97","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=149","title":{"rendered":"\u30df\u30aa\u30b0\u30ed\u30d3\u30f3\u306e\u5168\u96fb\u5b50\u8a08\u7b97"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u304f\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30d8\u30e0\u30bf\u30f3\u30d1\u30af\u8cea\u3067\u3042\u308b\u30df\u30aa\u30b0\u30ed\u30d3\u30f3\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3002<br \/>\n\t\u30d8\u30e0\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u305d\u306e\u3082\u306e\u3001\u306a\u3089\u3073\u306b\u30d8\u30c6\u30ed\u5206\u5b50\u306e\u53d6\u308a\u8fbc\u307f\u65b9\u306e\u7fd2\u5f97\u3092\u884c\u3046\u3002<br \/>\n\t\u30d2\u30b9\u30c1\u30b8\u30f3\u306e\u4e92\u5909\u7570\u751f\u4f53\u306b\u3088\u308b\u96fb\u5b50\u69cb\u9020\u5dee\u7570\u3092\u89e3\u6790\u3059\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i149_1.png\" \/><\/p>\n<h3 id=\"kdb_field_related_modules\">\u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb<\/h3>\n<p>ProteinEditor 2012<\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<ul>\n<li>\n\t\t\u8a08\u7b97\u5bfe\u8c61\u5206\u5b50<\/li>\n<\/ul>\n<p>\u99ac\u5fc3\u7b4b\u4e00\u9178\u5316\u70ad\u7d20\u7d50\u5408\u578b\u30df\u30aa\u30b0\u30ed\u30d3\u30f3<br \/>\n\tPDB ID: 1DWR<br \/>\n\t\u539f\u5b50\u65702494\u3001\u6b8b\u57fa\u6570153+\u9244\u30d7\u30ed\u30c8\u30dd\u30eb\u30d5\u30a3\u30ea\u30f3(IX)\u3001\u8ecc\u9053\u657013750<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<p>\u30fbB3LYP\/DZVP<br \/>\n\t\u30fbRKS<br \/>\n\t\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97&times;2\uff08\u9060\u4f4d\u30d2\u30b9\u30c1\u30b8\u30f3HIE\u578b\u3068HID\u578b\uff09<br \/>\n\t\u30fbMM\u9818\u57df\u3068\u3057\u3066\u3001\u30c9\u30ed\u30c3\u30d7\u30ec\u30c3\u30c8\u72b63869\u6c34\u5206\u5b50\uff0b\u30ab\u30a6\u30f3\u30bf\u30fc\u30a4\u30aa\u30f3<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>Fujitsu PRIMERGY RX200S5 360 Nodes\uff08\u5168\u4f53\uff09<\/p>\n<p>33.7 TFLOPS(\u5168\u4f53)<\/p>\n<p>MPI and OpenMP<\/p>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory: 12.1 TB\u30e1\u30e2\u30ea(\u5168\u4f53)<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>HIE\u578b\u30df\u30aa\u30b0\u30ed\u30d3\u30f3\u306e\u5206\u5b50\u8ecc\u9053\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u5206\u5b50\u8ecc\u9053\u306e\u53ef\u8996\u5316<br \/>\n\tFermi\u30ec\u30d9\u30eb\u8fd1\u508d\u306f\u4e3b\u306b\u30d8\u30e0\u306b\u95a2\u3059\u308b\u8ecc\u9053\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002<br \/>\n\tHID\u578b\u3068\u8a73\u7d30\u306b\u3053\u308c\u3089\u306e\u7269\u7406\u91cf\u3092\u6bd4\u8f03\u3067\u304d\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i149_2.png\" \/><\/p>\n<p>\u30d8\u30e0\u30dd\u30b1\u30c3\u30c8\u5185\u306e\u9759\u96fb\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u5dee\uff08HIE-HID\uff09\u306e\u53ef\u8996\u5316<br \/>\n\t\uff08\u5de6\uff09\u5168\u96fb\u5b50\u8a08\u7b97\u3001\uff08\u53f3\uff09QM\/MM\u8a08\u7b97<br \/>\n\t\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u96fb\u5b50\u304c\u6301\u3064\u50cd\u304d\u306e\u4e00\u3064\u3068\u3057\u3066\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u304b\u3089\u306e\u9759\u96fb\u52b9\u679c\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u96fb\u5b50\u5bc6\u5ea6\u306b\u3088\u308b\u30af\u30fc\u30ed\u30f3\u529b\u306e\u906e\u853d\u52b9\u679c\u304c\u89b3\u5bdf\u3067\u304d\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i149_3.png\" \/> <img alt=\"\" src=\"\/kdb\/out\/i149_4.png\" \/><\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<p>K. Chiba, T. Hirano, F. Sato, M. Okamoto, submitted to elsewhere.<\/p>\n<h3 id=\"kdb_field_charac_keyword\">\u7279\u5fb4\u691c\u7d22\u30ad\u30fc\u30ef\u30fc\u30c9<\/h3>\n<p>\u5206\u5b50\u8ecc\u9053\u6cd5<br \/>\n\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5<br \/>\n\u30df\u30aa\u30b0\u30ed\u30d3\u30f3<br \/>\n\u30d8\u30e0\u30bf\u30f3\u30d1\u30af\u8cea<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u304f\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30d8\u30e0\u30bf\u30f3\u30d1\u30af\u8cea\u3067\u3042\u308b\u30df\u30aa\u30b0\u30ed\u30d3\u30f3\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3002 \u30d8\u30e0\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u305d\u306e\u3082\u306e\u3001\u306a\u3089\u3073\u306b\u30d8\u30c6\u30ed\u5206\u5b50\u306e\u53d6\u308a\u8fbc\u307f\u65b9\u306e\u7fd2\u5f97\u3092\u884c\u3046\u3002 \u30d2\u30b9\u30c1\u30b8\u30f3\u306e\u4e92\u5909\u7570\u751f\u4f53\u306b\u3088\u308b\u96fb\u5b50\u69cb\u9020\u5dee\u7570\u3092\u89e3\u6790 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=149\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":46,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[163,54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/149"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/46"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=149"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/149\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=149"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=149"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=149"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}