{"id":2383,"date":"2018-12-28T17:35:56","date_gmt":"2018-12-28T08:35:56","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=2383"},"modified":"2020-02-19T12:47:52","modified_gmt":"2020-02-19T03:47:52","slug":"c_irc","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/library\/c_irc\/","title":{"rendered":"\u65b0\u3057\u3044\u6750\u6599\u3092\u5316\u5b66\u53cd\u5fdc\u3067\u3064\u304f\u308b"},"content":{"rendered":"<div id=\"page_head\">\n<div class=\"inviewfadeIn animated fadeIn\">\n<div class=\"top_title_science clearfix\">\n<div class=\"left\"> <span class=\"en\">Science as a Service<br \/>\n        Software<\/span><\/p>\n<h1 class=\"jp\">\u8a08\u7b97\u5316\u5b66<\/h1>\n<\/p><\/div>\n<div class=\"right\">\u6280\u8853\u60c5\u5831<\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/div>\n<div id=\"page_container\">\n<div class=\"pnkz\"><a href=\"\/\">\u30db\u30fc\u30e0<\/a> &gt; <a href=\"\/hpc\/\">HPC\u30fbDL\u30fbAI<\/a> &gt; <a href=\"\/chem\/\">\u8a08\u7b97\u5316\u5b66<\/a> &gt; <a href=\"\/chem\/library\/\">\u6280\u8853\u60c5\u5831<\/a> &gt; \u65b0\u3057\u3044\u6750\u6599\u3092\u5316\u5b66\u53cd\u5fdc\u3067\u3064\u304f\u308b<\/div>\n<section class=\"container\">\n<div class=\"block\">\n<h2 class=\"title_full\">\u65b0\u3057\u3044\u6750\u6599\u3092\u5316\u5b66\u53cd\u5fdc\u3067\u3064\u304f\u308b<\/h2>\n<div class=\"innerWrap\">\n<h3 class=\"title_gr\">1. \u306f\u3058\u3081\u306b<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar10b\">\u53e4\u4ee3\u304b\u3089\u73fe\u4ee3\u307e\u3067\u6211\u3005\u4eba\u985e\u306f\u3055\u307e\u3056\u307e\u306a\u6750\u6599\u7269\u8cea\u3092\u5316\u5b66\u53cd\u5fdc\u304b\u3089\u4f5c\u308a\u51fa\u3057\u3001\u6587\u660e\u3092\u767a\u5c55\u3055\u305b\u3066\u304d\u305f\u3002\u304b\u3064\u3066\u306f\u7d4c\u9a13\u3068\u5076\u7136\u306e\u4e2d\u304b\u3089\u53cd\u5fdc\u306e\u4ed5\u7d44\u307f\u3092\u7406\u89e3\u3057\u3001\u8a66\u884c\u932f\u8aa4\u3057\u3066\u7523\u696d\u306b\u5f79\u7acb\u3066\u3066\u304d\u305f\u3002\u3057\u304b\u3057\u3001\u81a8\u5927\u306a\u53ef\u80fd\u6027\u306e\u4e2d\u304b\u3089\u7d4c\u9a13\u3068\u5076\u7136\u3060\u3051\u3067\u6b63\u89e3\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u306f\u96e3\u3057\u304f\u3001\u52a0\u3048\u3066\u4eca\u65e5\u3067\u306f\u88fd\u9020\u30b3\u30b9\u30c8\u3084\u74b0\u5883\u8ca0\u8377\u306a\u3069\u3001\u3055\u307e\u3056\u307e\u306a\u3053\u3068\u306b\u6ce8\u610f\u3092\u5411\u3051\u306a\u3051\u308c\u3070\u306a\u3089\u305a\u3001\u6226\u7565\u7684\u306b\u6750\u6599\u3092\u751f\u307f\u51fa\u3059\u6280\u8853\u304c\u6c42\u3081\u3089\u308c\u3066\u3044\u308b\u3002<\/p>\n<h4 class=\"title_dott\">\u53cd\u5fdc\u8a2d\u8a08\u3067\u8003\u3048\u306a\u3051\u308c\u3070\u306a\u3089\u306a\u3044\u3053\u3068<\/h4>\n<ul class=\"li_square\">\n<li>\u53cd\u5fdc\u901f\u5ea6\u3084\u53ce\u7387<\/li>\n<li>\u6750\u6599\u306e\u30b3\u30b9\u30c8<\/li>\n<li>\u30ea\u30b5\u30a4\u30af\u30eb\u53ef\u80fd\u306a\u526f\u7523\u7269<\/li>\n<li>\u5b89\u5168\u6027<\/li>\n<li>\u88c5\u7f6e\u306e\u30e1\u30f3\u30c6\u30ca\u30f3\u30b9\u6027\u3000\u3000\u306a\u3069\u306a\u3069<\/li>\n<\/ul>\n<\/div>\n<h3 class=\"title_gr\">2. \u5316\u5b66\u53cd\u5fdc\u306f\u53cd\u5fdc\u7d4c\u8def\u3067\u7406\u89e3\u3067\u304d\u308b<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u5316\u5b66\u53cd\u5fdc\u306e\u4ed5\u7d44\u307f\u3092\u8003\u3048\u308b\u305f\u3081\u306b\u3001\u30a2\u30f3\u30e2\u30cb\u30a2(NH<sub>3<\/sub>)\u304c\u6c34(H<sub>2<\/sub>O)\u3068\u53cd\u5fdc\u3057\u3066\u3001\u30a2\u30f3\u30e2\u30cb\u30a6\u30e0\u30a4\u30aa\u30f3(NH<sub>4<\/sub><sup>+<\/sup>)\u304c\u3067\u304d\u308b\u3068\u3044\u3046\u3001\u5358\u7d14\u306a\u53cd\u5fdc\u3092\u8003\u3048\u3066\u307f\u3088\u3046\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_nh4_small.jpg\" alt=\"\" width=\"400\" height=\"129\" class=\"alignnone size-full wp-image-2381\" \/>\n<\/div>\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_irc3.png\" alt=\"\" width=\"618\" height=\"225\" class=\"alignnone size-full wp-image-2380\" \/>\n<\/div>\n<div class=\"caption\" style=\"text-align:center;\">\u53cd\u5fdc\u306e\u69d8\u5b50(\u4e0a)\u3068\u30a8\u30cd\u30eb\u30ae\u30fc\u30c0\u30a4\u30a2\u30b0\u30e9\u30e0(\u4e0b)<br \/>\n\u203b\u3053\u306e\u5206\u5b50\u7cfb\u306f\u8aac\u660e\u306e\u3057\u3084\u3059\u3055\u306e\u305f\u3081\u306b\u7528\u3044\u3066\u3044\u308b\u3060\u3051\u3067\u3042\u308a\u3001<br \/>\n\u5b9f\u969b\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30c0\u30a4\u30a2\u30b0\u30e9\u30e0\u3068\u306f\u7570\u306a\u308b\u305f\u3081\u6ce8\u610f\u3002<\/div>\n<\/div>\n<p class=\"mar20b\">N-H\u9593\u8ddd\u96e2\u3068H-O\u9593\u8ddd\u96e2\u306b\u7740\u76ee\u3057\u3066\u53cd\u5fdc\u306e\u69d8\u5b50\u3092\u898b\u3066\u307f\u308b\u3068\u4e0b\u56f3\u306e\u3088\u3046\u306b\u793a\u3055\u308c\u308b\u3002\u3059\u308b\u3068\u3001\u5316\u5b66\u53cd\u5fdc\u3068\u306f\u9ad8\u3055\uff08\uff1d\u30a8\u30cd\u30eb\u30ae\u30fc\uff09\u306e\u4f4e\u3044\u8c37\u306e\u90e8\u5206\u3092\u901a\u3063\u3066\u5206\u5b50\u304c\u5909\u5f62\u3059\u308b\u3053\u3068\u3001\u3068\u7406\u89e3\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_irc1_small.png\" alt=\"\" width=\"300\" height=\"205\" class=\"alignnone size-full wp-image-2376\" \/><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_irc2_small.jpg\" alt=\"\" width=\"300\" height=\"230\" class=\"alignnone size-full wp-image-2379\" \/>\n<\/div>\n<div class=\"caption\" style=\"text-align:center;\">\u30a8\u30cd\u30eb\u30ae\u30fc\u30de\u30c3\u30d7(\u7b49\u9ad8\u7dda\u8868\u793a)\u4e0a\u306e\u53cd\u5fdc(\u5de6) \u3068 \u9077\u79fb\u72b6\u614b\u4ed8\u8fd1\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u9762\u306e\u5f62\u72b6(\u53f3)<\/div>\n<\/div>\n<p class=\"mar20b\">\u5206\u5b50\u304c\u5c0f\u3055\u304f\u53cd\u5fdc\u304c\u5358\u7d14\u3067\u3042\u308c\u3070\u3001\u3053\u306e\u3088\u3046\u306b\u56f3\u793a\u3057\u3066\u8aac\u660e\u3059\u308b\u3053\u3068\u306f\u7c21\u5358\u3067\u3042\u308b\u304c\u3001\u5b9f\u969b\u306b\u591a\u304f\u306e\u7814\u7a76\u8005\u304c\u6271\u3044\u305f\u3044\u53cd\u5fdc\u7cfb\u306f100\u539f\u5b50\u4ee5\u4e0a\u3002\u6570\u5b66\u7684\u306b\u306f\u4f55\u767e\u6b21\u5143\u3082\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30de\u30c3\u30d7\u306e\u306a\u304b\u304b\u3089\uff11\u672c\u306e\u53cd\u5fdc\u7d4c\u8def\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u306b\u76f8\u5f53\u3057\u3001\u975e\u5e38\u306b\u96e3\u6613\u5ea6\u306e\u9ad8\u3044\u554f\u984c\u306a\u306e\u3067\u3042\u308b\u3002<\/p>\n<\/div>\n<h3 class=\"title_gr\">3. \u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u53cd\u5fdc\u7d4c\u8def\u3092\u4e88\u6e2c\u3059\u308b<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u7814\u7a76\u8005\u304c\u307e\u305a\u77e5\u308a\u305f\u3044\u306e\u306f\u3001\u53cd\u5fdc\u306e\u59cb\u72b6\u614b\u3001\u9077\u79fb\u72b6\u614b\u3001\u7d42\u72b6\u614b\u306e\uff13\u3064\u306b\u5bfe\u3059\u308b\u69cb\u9020\u3068\u30a8\u30cd\u30eb\u30ae\u30fc\u3067\u3042\u308b\u3002Gaussian\u3092\u306f\u3058\u3081\u3068\u3059\u308b\u591a\u304f\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0\u306b\u306f\u3001\u5206\u5b50\u69cb\u9020\u3092\u6700\u9069\u5316\u3059\u308b\u6a5f\u80fd\u304c\u5b9f\u88c5\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3053\u308c\u3092\u4f7f\u3048\u3070\u3088\u3044\u3002\u59cb\u72b6\u614b\u3084\u7d42\u72b6\u614b\u306f\u5b89\u5b9a\u72b6\u614b\u3067\u3042\u308b\u305f\u3081\u3001\u6bd4\u8f03\u7684\u7c21\u5358\u306b\u69cb\u9020\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002<\/p>\n<p class=\"mar20b\">\n\u3084\u3063\u304b\u3044\u306a\u306e\u306f\u9077\u79fb\u72b6\u614b\u306e\u69cb\u9020\u3067\u3042\u308b\u3002\u3053\u306e\u69cb\u9020\u306f\u53cd\u5fdc\u7d4c\u8def\u306e\u65b9\u5411\u306b\u6cbf\u3063\u305f\u5909\u5f62\u306b\u5bfe\u3057\u3066\u306f\u4e0d\u5b89\u5b9a\u306a\u305f\u3081\u3001\u30e6\u30fc\u30b6\u304c\u9077\u79fb\u72b6\u614b\u306e\u69cb\u9020\u306b\u6975\u3081\u3066\u8fd1\u3044\u69cb\u9020\u3092\u30a4\u30f3\u30d7\u30c3\u30c8\u3055\u305b\u306a\u3044\u9650\u308a\u3001\u3046\u307e\u304f\u6700\u9069\u5316\u69cb\u9020\u306f\u898b\u3064\u3051\u3089\u308c\u306a\u3044\u3002\u7b54\u3048\u304c\u308f\u304b\u3089\u306a\u3044\u304b\u3089\u8a08\u7b97\u3067\u4e88\u6e2c\u3057\u3066\u3082\u3089\u3044\u305f\u3044\u306e\u306b\u3001\u3053\u308c\u3067\u306f\u975e\u5e38\u306b\u56f0\u308b\u3002<\/p>\n<\/div>\n<h3 class=\"title_gr\">4. \u8003\u3048\u3046\u308b\u3059\u3079\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u3092\u5168\u63a2\u7d22\u3059\u308b<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">GRRM (Global Reaction Route Mapping) \u6cd5\u3068\u3044\u3046\u65b9\u6cd5\u304c\u3042\u308b\u3002\u3053\u308c\u306f\u79c0\u9038\u306a\u65b9\u6cd5\u3067\u3001\u4e0e\u3048\u305f\u69cb\u9020\u306e\u5468\u308a\u3092\u6e2c\u91cf\u3057\u306a\u304c\u3089\u3001\u9077\u79fb\u72b6\u614b\u304c\u3042\u308b\u65b9\u5411\u3078\u5206\u5b50\u3092\u5909\u5f62\u3055\u305b\u3001\u3053\u308c\u3092\u7e70\u308a\u8fd4\u3059\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u8003\u3048\u3046\u308b\u3059\u3079\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u3092\u5168\u81ea\u52d5\u3067\u63a2\u7d22\u3059\u308b\u65b9\u6cd5\u3067\u3042\u308b\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_grrm_small.jpg\" alt=\"\" width=\"600\" height=\"198\" class=\"alignnone size-full wp-image-2378\" \/>\n<\/div>\n<div class=\"caption\" style=\"text-align:center;\">GRRM\u6cd5\u306e\u3057\u304f\u307f\u3002<br \/>\u8abf\u548c\u95a2\u6570\u3067\u4e88\u6e2c\u3055\u308c\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u9762\u3088\u308a\u3082\u4e0b\u65b9\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5024\u3092\u3068\u308b\u7d4c\u8def\u4e0a\u306b\u9077\u79fb\u72b6\u614b\u306f\u3042\u308b\u3068\u3059\u308b<br \/>ADD(Anharmonic Downward Distortion)\u306b\u57fa\u3065\u3044\u3066\u3001\u53cd\u5fdc\u7d4c\u8def\u306e\u5168\u63a2\u7d22\u304c\u884c\u308f\u308c\u308b\u3002<\/div>\n<\/div>\n<p class=\"mar20b\">\u30e6\u30fc\u30b6\u306f\u77e5\u308a\u305f\u3044\u53cd\u5fdc\u7cfb\u306e\u5206\u5b50\u3092\uff11\u3064\u30a4\u30f3\u30d7\u30c3\u30c8\u3059\u308b\u3060\u3051\u3067\u3088\u3044\u3002\u5f8c\u306f\u5f85\u3063\u3066\u3044\u308b\u3060\u3051\u3067\u3059\u3079\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u304c\u898b\u3064\u304b\u308b\u3002\u3059\u3079\u3066\u306e\u53cd\u5fdc\u7d4c\u8def\u306e\u305f\u3081\u3001\u30e6\u30fc\u30b6\u306e\u77e5\u308a\u305f\u3044\u53cd\u5fdc\u7d4c\u8def\u306f\u304b\u306a\u3089\u305a\u305d\u306e\u4e2d\u306b\u898b\u3064\u304b\u308b\u3002\u6b63\u3057\u3044\u7b54\u3048\u304c\u78ba\u5b9f\u306b\u6c42\u307e\u308b\u306e\u3067\u3042\u308b\u3002\u30e6\u30fc\u30b6\u306e\u8a66\u884c\u932f\u8aa4\u306f\u4e00\u5207\u3044\u3089\u305a\u3001\u8a08\u7b97\u4e2d\u306b\u5225\u306e\u4ed5\u4e8b\u304c\u3067\u304d\u308b\u3053\u3068\u3082\u5927\u304d\u306a\u30e1\u30ea\u30c3\u30c8\u3067\u3042\u308b\u3002<\/p>\n<p class=\"mar20b\">\u3057\u304b\u3057\u30c7\u30e1\u30ea\u30c3\u30c8\u3082\u3042\u308b\u3002\u3053\u306e\u65b9\u6cd5\u3067\u306f\u6570\u5b66\u7684\u306b\u8003\u3048\u3046\u308b\u7d4c\u8def\u3092\u3059\u3079\u3066\u6c42\u3081\u3088\u3046\u3068\u3057\u3001\u7814\u7a76\u8005\u304b\u3089\u898b\u3066\u5316\u5b66\u7684\u306b\u3042\u308a\u3048\u306a\u3044\u7d4c\u8def\u307e\u3067\u63a2\u7d22\u3057\u3066\u3057\u307e\u3046\u305f\u3081\u306b\u3001\u975e\u5e38\u306b\u8a08\u7b97\u6642\u9593\u304c\u304b\u304b\u3063\u3066\u3057\u307e\u3046\u306e\u3067\u3042\u308b\u3002\u63a2\u7d22\u7bc4\u56f2\u3092\u9650\u5b9a\u3059\u308b\u306a\u3069\u3055\u307e\u3056\u307e\u306a\u6539\u826f\u304c\u304a\u3053\u306a\u308f\u308c\u3066\u304a\u308a\u3001\u4eca\u5f8c\u304c\u697d\u3057\u307f\u3067\u3042\u308b\u3002<\/p>\n<p class=\"mar20b font_min\">GRRM\u6cd5\u304c\u5229\u7528\u53ef\u80fd\u306a\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\uff1a<\/p>\n<ul class=\"li_square\">\n<li>GRRM<\/li>\n<\/ul>\n<\/div>\n<h3 class=\"title_gr\">5. \u5316\u5b66\u30bb\u30f3\u30b9\u3092\u6d3b\u304b\u3057\u3066\u3001\u534a\u81ea\u52d5\u3067\u53cd\u5fdc\u7d4c\u8def\u3092\u4e88\u6e2c\u3059\u308b<\/h3>\n<div class=\"text_area_90\">\n<p>\u7814\u7a76\u8005\u306e\u7d4c\u9a13\u3068\u305d\u308c\u306b\u57fa\u3065\u304f\u52d8\u306b\u306f\u7d20\u6674\u3089\u3057\u3044\u3082\u306e\u304c\u3042\u308a\u3001\u53cd\u5fdc\u7d4c\u8def\u304c\u3042\u308b\u7a0b\u5ea6\u306e\u60f3\u50cf\u3067\u304d\u3066\u3057\u307e\u3046\u3053\u3068\u304c\u3042\u308b\u3002\u305d\u306e\u3046\u3048\u3067\u8a08\u7b97\u6a5f\u306b\u554f\u3044\u304b\u3051\u305f\u3044\u306e\u306f\u3001\u305d\u306e\u3088\u3046\u306a\u53cd\u5fdc\u6a5f\u69cb\u3067\u53cd\u5fdc\u3059\u308b\u3068\u3057\u305f\u3068\u304d\u3001\u6b63\u78ba\u306b\u306f\u3069\u3093\u306a\u69cb\u9020\u306b\u306a\u308a\u3069\u3093\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u306a\u308b\u306e\u304b\u3001\u305d\u3057\u3066\u8003\u3048\u305f\u53cd\u5fdc\u7d4c\u8def\u306e\u3046\u3061\u3069\u308c\u304c\u512a\u4f4d\u306a\u53cd\u5fdc\u7d4c\u8def\u306a\u306e\u304b\u3002\u305d\u306e\u3088\u3046\u306a\u5834\u5408\u306b\u306f\u3001NEB (Nudged Elastic Band) \u6cd5 \u3084 String \u6cd5\u304c\u4f7f\u3048\u308b\u304b\u3082\u3057\u308c\u306a\u3044\u3002<\/p>\n<p>NEB\u6cd5\u3084String\u6cd5\u3067\u306f\u30e6\u30fc\u30b6\u306f\u9069\u5f53\u306b\u59cb\u72b6\u614b\u3084\u7d42\u72b6\u614b\u3001\u5fc5\u8981\u306b\u5fdc\u3058\u3066\u4e2d\u9593\u72b6\u614b\u306e\u69cb\u9020\u3092\u30a4\u30f3\u30d7\u30c3\u30c8\u3059\u308b\u3060\u3051\u3067\u3088\u3044\u3002\u8a08\u7b97\u306e\u4ed5\u7d44\u307f\u306f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u30de\u30c3\u30d7\u4e0a\u306b\u305f\u3089\u3057\u305f\u3072\u3082\uff08\u4eee\u306e\u53cd\u5fdc\u7d4c\u8def\uff09\u304c\u3001\u771f\u306e\u53cd\u5fdc\u7d4c\u8def\u306b\u5411\u304b\u3063\u3066\u6700\u9069\u5316\u3055\u308c\u3066\u3044\u304f\u3001\u305d\u3093\u306a\u30a4\u30e1\u30fc\u30b8\u3067\u3042\u308b\u3002\u3072\u3082\u4e0a\u306e\u5404\u5206\u5b50\u69cb\u9020\u306e\u8a08\u7b97\u304c\u4e26\u5217\u306b\u5b9f\u884c\u3067\u304d\u308b\u305f\u3081\u3001\u8a08\u7b97\u6a5f\u306e\u30d1\u30ef\u30fc\u3092\u4f59\u3059\u3053\u3068\u306a\u304f\u4f7f\u3046\u3053\u3068\u304c\u3067\u304d\u52b9\u7387\u7684\u3067\u3042\u308b\u3001\u3068\u3044\u3046\u30e1\u30ea\u30c3\u30c8\u3082\u3042\u308a\u3001\u3053\u306e\u9ad8\u52b9\u7387\u3055\u3086\u3048\u3001\u5206\u5b50\u306e\u30b5\u30a4\u30ba\u304c100\u539f\u5b50\u4ee5\u4e0a\u306b\u306a\u3063\u3066\u3082\u6bd4\u8f03\u7684\u7c21\u5358\u306b\u53cd\u5fdc\u7d4c\u8def\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002<\/p>\n<div class=\"img_border_gr\">\n<div class=\"img_area\">\n<img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/www.hpc.co.jp\/chem\/wp-content\/uploads\/sites\/4\/chem\/library\/irc_neb_small.png\" alt=\"\" width=\"400\" height=\"247\" class=\"alignnone size-full wp-image-2377\" \/>\n<\/div>\n<div class=\"caption\" style=\"text-align:center;\">NEB\u6cd5\u306e\u3057\u304f\u307f\u3002<br \/>\n\u307e\u305a\u30e6\u30fc\u30b6\u306e\u5165\u529b\u3057\u305f\u30a4\u30f3\u30d7\u30c3\u30c8(\u3053\u306e\u56f3\u3067\u306f\u59cb\u72b6\u614b\u3068\u7d42\u72b6\u614b\u306e\uff12\u70b9\u306e\u307f)\u306e\u9593\u3092<br \/>\n\u4eee\u306e\u53cd\u5fdc\u7d4c\u8def(\u9752)\u3067\u7d50\u3076\u3002\u4eee\u306e\u53cd\u5fdc\u7d4c\u8def\u4e0a\u306e\u5404\u5206\u5b50\u69cb\u9020(\u4e38\u5370)\u306e\u4f4d\u7f6e\u3092\u3001<br \/>\n\u3072\u3082\u3067\u7e4b\u304c\u308c\u305f\u96a3\u308a\u5408\u3046\u69cb\u9020\u306e\u52d5\u304d\u3092\u8003\u616e\u3057\u306a\u304c\u3089\u6700\u9069\u5316\u3057\u3066\u3044\u304f\u3068\u3001<br \/>\n\u4eee\u306e\u53cd\u5fdc\u7d4c\u8def\u304c\u6b63\u3057\u3044\u53cd\u5fdc\u7d4c\u8def(\u8d64)\u306b\u5411\u304b\u3063\u3066\u6700\u9069\u5316\u3055\u308c\u3066\u3044\u304f\u3002<\/div>\n<\/div>\n<p class=\"mar20b font_min\">NEB\u6cd5\u3084String\u6cd5\u304c\u5229\u7528\u53ef\u80fd\u306a\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\uff1a<\/p>\n<ul class=\"li_square\">\n<li>NWChem<\/li>\n<li><a href=\"\/chem\/react1n\/\">Reaction plus<\/a><\/li>\n<\/ul>\n<\/div>\n<h3 class=\"title_gr\">6. \u307e\u3068\u3081<\/h3>\n<div class=\"text_area_90\">\n<p class=\"mar20b\">\u53cd\u5fdc\u7d4c\u8def\u306e\u63a2\u7d22\u306e\u96e3\u6240\u306f\u3001\u9077\u79fb\u72b6\u614b\u69cb\u9020\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u306b\u3042\u308b\u3002\u3053\u306e\u9077\u79fb\u72b6\u614b\u69cb\u9020\u3092\u30e6\u30fc\u30b6\u304c\u624b\u63a2\u308a\u3067\u898b\u3064\u3051\u308b\u306e\u306f\u795e\u696d\u3067\u3042\u308b\u304c\u3001GRRM\u6cd5\u3092\u4f7f\u3048\u3070\u305d\u306e\u3088\u3046\u306a\u82e6\u52b4\u306f\u4e00\u5207\u306a\u304f\u3001\u5f85\u3063\u3066\u3044\u308b\u3060\u3051\u3067\u6b63\u3057\u3044\u53cd\u5fdc\u7d4c\u8def\u304c\u898b\u3064\u304b\u308b\u3002<\/p>\n<p class=\"mar20b\">\u4e00\u65b9\u3001\u3042\u308b\u7a0b\u5ea6\u53cd\u5fdc\u6a5f\u69cb\u306b\u60f3\u5b9a\u304c\u4ed8\u3044\u3066\u3044\u308b\u5834\u5408\u306b\u306f\u3001NEB\u6cd5\u3084String\u6cd5\u3092\u4f7f\u3046\u3053\u3068\u3067\u3001\u6bd4\u8f03\u7684\u77ed\u6642\u9593\u3067\u53cd\u5fdc\u7d4c\u8def\u3092\u898b\u3064\u3051\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u5834\u9762\u306b\u5fdc\u3058\u3066\u624b\u6cd5\u3092\u4f7f\u3044\u5206\u3051\u308b\u306e\u304c\u3088\u3055\u305d\u3046\u3060\u3002<\/p>\n<\/div><\/div>\n<\/p><\/div>\n<\/section>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Science as a Service Software \u8a08\u7b97\u5316\u5b66 \u6280\u8853\u60c5\u5831 \u30db\u30fc\u30e0 &gt; HPC\u30fbDL\u30fbAI &gt; \u8a08\u7b97\u5316\u5b66 &gt; \u6280\u8853\u60c5\u5831 &gt; \u65b0\u3057\u3044\u6750\u6599\u3092\u5316\u5b66\u53cd\u5fdc\u3067\u3064\u304f\u308b \u65b0\u3057\u3044\u6750\u6599\u3092\u5316\u5b66\u53cd\u5fdc\u3067&#8230;<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":62,"menu_order":38,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2383","page","type-page","status-publish","hentry"],"aioseo_notices":[],"aioseo_head":"\n\t\t<!-- All in One SEO 5.0.4 - aioseo.com -->\n\t<meta name=\"description\" content=\"\u53cd\u5fdc\u7d4c\u8def\u3092\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u4e88\u6e2c\u3059\u308b\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\" \/>\n\t<meta name=\"robots\" content=\"max-image-preview:large\" \/>\n\t<link rel=\"canonical\" href=\"https:\/\/www.hpc.co.jp\/chem\/library\/c_irc\/\" \/>\n\t\t<meta name=\"generator\" content=\"All in One SEO (AIOSEO) 5.0.4\" \/>\n\t\t<meta property=\"og:locale\" content=\"ja_JP\" \/>\n\t\t<meta property=\"og:site_name\" content=\"\u8a08\u7b97\u5316\u5b66 -\" 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