{"id":82,"date":"2012-06-18T14:27:46","date_gmt":"2012-06-18T20:27:46","guid":{"rendered":""},"modified":"2012-09-12T16:13:40","modified_gmt":"2012-09-12T07:13:40","slug":"\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6na\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u30bf\u30df\u30d5\u30eb\u306e\u76f8\u4e92\u4f5c\u7528\u89e3\u6790","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=82","title":{"rendered":"\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6NA\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u30bf\u30df\u30d5\u30eb\u306e\u76f8\u4e92\u4f5c\u7528\u89e3\u6790"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30bf\u30f3\u30d1\u30af\u8cea\uff0d\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3068\u3068\u3082\u306b\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u89e3\u6790\u306b\u3088\u308a\u3001\u30ea\u30ac\u30f3\u30c9\u3068\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5b9a\u91cf\u7684\u306b\u8a55\u4fa1\u3059\u308b\u3002<br \/>\n\t\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30a6\u30a4\u30eb\u30b9\u306eNA\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u3001\u963b\u5bb3\u5264\u3067\u3042\u308b\u30bf\u30df\u30d5\u30eb\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c\u3092\u884c\u3044\u3001\u30bf\u30df\u30d5\u30eb\u3068NA\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u69d8\u5f0f\u3092\u660e\u3089\u304b\u306b\u3059\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i82_1.png\" \/><\/p>\n<h3 id=\"kdb_field_related_modules\">\u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb<\/h3>\n<p>BioStation Viewer (Ver. 13.01)<\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<p>\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30a6\u30a4\u30eb\u30b9\u3000\u30ce\u30a4\u30e9\u30df\u30cb\u30c0\u30fc\u30bc\uff08\uff2e\uff21\uff09\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u30bf\u30df\u30d5\u30eb\u306e\u8907\u5408\u4f53<br \/>\n\tPDB ID: 2HU4<br \/>\n\t\u539f\u5b50\u65705792\u3001\u6b8b\u57fa\u6570386\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u6570378<br \/>\n\tFMO2-MP3\/6-31G*\u3001FMO2-6-31G<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<p>\u30fbFMO2-MP2\/6-31G, FMO2-MP2\/6-31G*<br \/>\n\t\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<br \/>\n\t\u30fb\u771f\u7a7a\u4e2d<br \/>\n\t\u30fb\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\uff1a\u4e3b\u9396\u5358\u4f4d\u3001\u30ea\u30ac\u30f3\u30c9\u5206\u5272\u306a\u3057<br \/>\n\t\u30fbesp-aoc=0.0, esp-ptc=2.0, dimer-es=2.0<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>\u5730\u7403\u30b7\u30df\u30e5\u30ec\u30fc\u30bf(ES2) 64Nodes (512VPUs)<br \/>\n\t102.4 GFLOPS<br \/>\n\t128 GB\u30e1\u30e2\u30ea\/Node<br \/>\n\tMPI and OpenMP<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>\u89e3\u6790\u6642\u9593\uff1a<\/p>\n<p>262.4\u5206(6-31G*)\u300158.5\u5206(6-31G)<\/p>\n<p>\u30bf\u30df\u30d5\u30eb\u3068NA\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc(IFIE)\u53ef\u8996\u5316<br \/>\n\t\u9ec4\u8272\u306e\u30bf\u30df\u30d5\u30eb\u306b\u5bfe\u3057\u3001\u8d64\u8272\u304c\u5b89\u5b9a\u5316\u3001\u9752\u8272\u304c\u4e0d\u5b89\u5b9a\u5316\u3057\u3066\u3044\u308b\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3092\u305d\u308c\u305e\u308c\u793a\u3059\u3002<br \/>\n\t\u8272\u306e\u6fc3\u3055\u304c\u76f8\u4e92\u4f5c\u7528\u306e\u5f37\u3055\u306b\u76f8\u5f53\u3057\u3066\u304a\u308a\u3001\u76f8\u4e92\u4f5c\u7528\u306e\u7a7a\u9593\u7684\u306a\u5e83\u304c\u308a\u304c\u826f\u304f\u5206\u304b\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i82_2.png\" \/><\/p>\n<p>\u307e\u305fIFIE\u306e\u5024\u304b\u3089\u3001\u30ea\u30ac\u30f3\u30c9\u3068\u5468\u8fba\u306e\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u6c34\u7d20\u7d50\u5408\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u69d8\u5b50\u304c\u660e\u3089\u304b\u3068\u306a\u3063\u305f\u3002<br \/>\n\t\u56f3\u4e2d\u306e\u6570\u5024\u306fMP3\/6-31G*\u30ec\u30d9\u30eb\u306e\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc(kcal\/mol)\u3001\u62ec\u5f27\u5185\u306e\u5024\u306fMP2\u30ec\u30d9\u30eb\u3067\u3042\u308b\u3002<br \/>\n\t\u4e21\u6027\u30a4\u30aa\u30f3\u3067\u3042\u308b\u30bf\u30df\u30d5\u30eb\u304c\u3001\u5468\u8fba\u306e\u8377\u96fb\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u5f37\u3044\u9759\u96fb\u76f8\u4e92\u4f5c\u7528\u3092\u4ecb\u3057\u3066\u5b89\u5b9a\u5316\u3057\u3066\u3044\u308b\u69d8\u5b50\u304c\u5224\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i82_3.png\" \/><\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<p>Y. Mochizuki, K. Yamashita, K. Fukuzawa\u3001et. al., Chemical Physics Letters 493 (2010) 346&ndash;352<\/p>\n<h3 id=\"kdb_field_charac_keyword\">\u7279\u5fb4\u691c\u7d22\u30ad\u30fc\u30ef\u30fc\u30c9<\/h3>\n<p>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5<br \/>\n\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc<br \/>\n\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30ce\u30a4\u30e9\u30df\u30cb\u30c0\u30fc\u30bc<br \/>\n\u30bf\u30df\u30d5\u30eb<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30bf\u30f3\u30d1\u30af\u8cea\uff0d\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3068\u3068\u3082\u306b\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u89e3\u6790\u306b\u3088\u308a\u3001\u30ea\u30ac\u30f3\u30c9\u3068\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5b9a\u91cf\u7684\u306b\u8a55\u4fa1\u3059\u308b\u3002 \u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30a6\u30a4\u30eb\u30b9\u306eN [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=82\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":54,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[104,54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/82"}],"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\/54"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=82"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/82\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=82"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=82"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=82"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}