{"id":148,"date":"2012-07-25T17:08:34","date_gmt":"2012-07-25T23:08:34","guid":{"rendered":""},"modified":"2012-09-14T16:33:02","modified_gmt":"2012-09-14T07:33:02","slug":"\u30b0\u30eb\u30ab\u30b4\u30f3\u306e\u5168\u96fb\u5b50\u8a08\u7b97","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=148","title":{"rendered":"\u30b0\u30eb\u30ab\u30b4\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\u30b0\u30eb\u30ab\u30b4\u30f3\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3002<br \/>\n\t\u534a\u81ea\u52d5\u8a08\u7b97\u6cd5QCLO\u306e\u7fd2\u5f97\u3092\u884c\u3046\u3002<br \/>\n\t\u671b\u307f\u306e\u90e8\u4f4d\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3092\u8a55\u4fa1\u3059\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i148_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>\u30b0\u30eb\u30ab\u30b4\u30f3<br \/>\n\tPDB ID: 1BH0<br \/>\n\t\u539f\u5b50\u6570470\u3001\u6b8b\u57fa\u657029\u3001\u8ecc\u9053\u65702453<\/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<br \/>\n\t\u30fb\u771f\u7a7a\u4e2d\u3001\u30ab\u30a6\u30f3\u30bf\u30fc\u30a4\u30aa\u30f3\u4ed8\u304d<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>Fujitsu PRIMERGY RX200S5 360 Nodes\uff08\u5168\u4f53\uff09<br \/>\n\t33.7 TFLOPS(\u5168\u4f53)<br \/>\n\tMPI and OpenMP<\/p>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory:\u300012.1 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>\u30b0\u30eb\u30ab\u30b4\u30f3\u306eHOMO (916-th MO)\u306e\u53ef\u8996\u5316<br \/>\n\t&alpha;\u30d8\u30ea\u30c3\u30af\u30b9\u4e2d\u306e\u30c8\u30ea\u30d7\u30c8\u30d5\u30a1\u30f3\u306e\u5074\u9396\u306e\u8ecc\u9053\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i148_2.png\" \/><\/p>\n<p>\u30bf\u30fc\u30f32\u5074\u9396\u306e\u5c40\u6240\u96fb\u5b50\u5bc6\u5ea6\u5206\u5e03\u306e\u53ef\u8996\u5316<br \/>\n\t\u306a\u304a\u3001\u4e3b\u9396\u3082\u540c\u69d8\u306b\u89e3\u6790\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u30bf\u30fc\u30f32\u306e\u4e3b\u9396\u3067\u306f\u6bd4\u8f03\u7684\u9ad8\u3044\u4f4d\u7f6e\u306b\u5360\u6709\u8ecc\u9053\u304c\u5206\u5e03\u3059\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3067\u304d\u308b\u3002\u77ed\u304f\u6025\u306a\u30bf\u30fc\u30f3\u5f62\u6210\u306b\u3088\u308a\u3001\u4e3b\u9396\u9aa8\u683c\u306b\u82e5\u5e72\u306e\u3086\u304c\u307f\u304c\u751f\u3058\u308b\u305f\u3081\u3068\u63a8\u6e2c\u3067\u304d\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i148_3.png\" \/><\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<p>\u4e0b\u5411, \u5343\u8449, \u677e\u7530, \u5e73\u91ce, \u4f50\u85e4, \u53ef\u8996\u5316\u60c5\u5831\u5b66\u4f1a, in press.<\/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\u30b0\u30eb\u30ab\u30b4\u30f3<\/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\u30b0\u30eb\u30ab\u30b4\u30f3\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3002 \u534a\u81ea\u52d5\u8a08\u7b97\u6cd5QCLO\u306e\u7fd2\u5f97\u3092\u884c\u3046\u3002 \u671b\u307f\u306e\u90e8\u4f4d\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3092\u8a55\u4fa1\u3059\u308b\u3002 \u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb ProteinEditor 2012 \u89e3\u6790\u30e2\u30c7\u30eb \u8a08 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=148\">\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\/148"}],"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=148"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/148\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=148"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=148"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=148"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}