{"id":2688,"date":"2019-01-09T16:05:31","date_gmt":"2019-01-09T07:05:31","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=2688"},"modified":"2019-01-30T12:23:22","modified_gmt":"2019-01-30T03:23:22","slug":"c_select_software","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/library\/c_select_software\/","title":{"rendered":"\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u9078\u3073\u65b9"},"content":{"rendered":"
\n
\n
\n
\nScience as a Service
\nSoftware<\/span><\/p>\n

\u8a08\u7b97\u5316\u5b66<\/h1>\n<\/div>\n
\u6280\u8853\u60c5\u5831<\/div>\n<\/div>\n<\/div>\n<\/div>\n

<\/p>\n

\n
\u30db\u30fc\u30e0<\/a> > \u8a08\u7b97\u5316\u5b66<\/a> > \u6280\u8853\u60c5\u5831<\/a> > \u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u9078\u3073\u65b9<\/div>\n
\n
\n

\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u9078\u3073\u65b9<\/h2>\n
\n

\u6750\u6599\u3084\u73fe\u8c61\u306e\u30b9\u30b1\u30fc\u30eb\u3068\u8a08\u7b97\u624b\u6cd5\u306e\u95a2\u4fc2<\/h3>\n
\n

\u6750\u6599\u3084\u73fe\u8c61\u306e\u30b9\u30b1\u30fc\u30eb\u3068\u8a08\u7b97\u624b\u6cd5\u306b\u306f\u95a2\u4fc2\u304c\u3042\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u5149\u30c7\u30d0\u30a4\u30b9\u306f\u5149\u3068\u7269\u8cea\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5229\u7528\u3057\u305f\u3082\u306e\u3067\u3042\u308a\u3001\u7269\u8cea\u306e\u96fb\u5b50\u72b6\u614b\u304c\u305d\u306e\u6027\u8cea\u3092\u6c7a\u3081\u3066\u3044\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u96fb\u5b50\u72b6\u614b\u304c\u6271\u3048\u308b\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3084\u56fa\u4f53\u7269\u7406\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u5229\u7528\u3055\u308c\u307e\u3059\u3002\u85ac\u306e\u6027\u80fd\u306b\u3064\u3044\u3066\u306f\u3001\u85ac\u304c\u60a3\u90e8\u306b\u5230\u9054\u3059\u308b\u307e\u3067\u306e\u904e\u7a0b\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u7d50\u5408\u3059\u308b\u904e\u7a0b\u3001\u7d50\u5408\u3057\u3066\u3044\u308b\u72b6\u614b\u306a\u3069\u3055\u307e\u3056\u307e\u306a\u73fe\u8c61\u304c\u7d61\u3093\u3067\u304a\u308a\u3001\u305d\u308c\u305e\u308c\u306b\u5bfe\u3057\u3066\u8a08\u7b97\u624b\u6cd5\u304c\u7570\u306a\u3063\u3066\u304d\u307e\u3059\u3002\u56f3\u306e\u3088\u3046\u306b\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u30fb\u7a7a\u9593\u30b9\u30b1\u30fc\u30eb\u306b\u6750\u6599\u3084\u73fe\u8c61\u3092\u5206\u985e\u3059\u308b\u3068\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u5fc5\u8981\u306a\u8a08\u7b97\u624b\u6cd5\u304c\u308f\u304b\u3063\u3066\u304d\u307e\u3059\u3002<\/p>\n

\n
\n\"\"\"\"\n<\/div>\n
\u30b9\u30b1\u30fc\u30eb\u3068\u8a08\u7b97\u624b\u6cd5\uff1a\u81ea\u52d5\u8eca\u306e\u5834\u5408<\/div>\n<\/div>\n
\n
\n\"\"\"\"\n<\/div>\n
\u30b9\u30b1\u30fc\u30eb\u3068\u8a08\u7b97\u624b\u6cd5\uff1a\u751f\u4f53\u306e\u5834\u5408<\/div>\n<\/div>\n<\/div>\n

\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/h3>\n
\n

\u5b64\u7acb\u3057\u305f\u5206\u5b50\u306e\u69cb\u9020\u3084\u96fb\u5b50\u72b6\u614b\u3092\u6271\u3046\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6280\u6cd5\u3067\u3059\u3002\u6271\u3046\u3053\u3068\u306e\u3067\u304d\u308b\u72b6\u614b\u306f\u7d76\u5bfe\u96f6\u5ea6\u30fb\u9759\u6b62\u72b6\u614b\u306b\u5236\u9650\u3055\u308c\u307e\u3059\u304c\u3001\u96fb\u5b50\u72b6\u614b\u304c\u672c\u8cea\u3068\u306a\u308b\u73fe\u8c61\u3067\u306f\u500b\u3005\u306e\u5206\u5b50\u306e\u7279\u6027\u304c\u305d\u306e\u591a\u304f\u3092\u7279\u5fb4\u3065\u3051\u3066\u3044\u308b\u305f\u3081\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3067\u5341\u5206\u5bfe\u5fdc\u3067\u304d\u308b\u3053\u3068\u304c\u591a\u3044\u3067\u3059\u3002<\/p>\n

Gaussian\u306f\u91cf\u5b50\u5316\u5b66\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u30c7\u30d5\u30a1\u30af\u30c8\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9<\/h4>\n

\u91cf\u5b50\u5316\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u306fGaussian\u304c\u304a\u3059\u3059\u3081\u3067\u3059\u3002\u4e16\u754c\u7684\u306b\u5e83\u304f\u5229\u7528\u3055\u308c\u3066\u3044\u308b\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3067\u3001\u91cf\u5b50\u5316\u5b66\u7814\u7a76\u8005\u304c\u8981\u6c42\u3059\u308b\u591a\u304f\u306e\u6a5f\u80fd\u304c\u5229\u7528\u3067\u304d\u307e\u3059\u3002\u8a08\u7b97\u901f\u5ea6\u304c\u901f\u304f\u3001\u307e\u305f\u5c02\u7528\u306e\u53ef\u8996\u5316\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2GaussView\u3082\u3042\u308b\u305f\u3081\u3001\u975e\u5e38\u306b\u64cd\u4f5c\u304c\u3057\u3084\u3059\u3044\u306e\u304c\u7279\u5fb4\u3067\u3059\u3002<\/p>\n

\u7279\u8272\u3042\u308b\u6a5f\u80fd\u3092\u642d\u8f09\u3057\u305f\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2<\/h4>\n

\u305d\u306e\u4ed6\u306b\u3082\u3055\u307e\u3056\u307e\u306a\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u304c\u3042\u308a\u3001\u7279\u8272\u3042\u308b\u6a5f\u80fd\u304c\u642d\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n

    \n
  • GAMESS – \u30d7\u30ed\u30b0\u30e9\u30e0\u69cb\u9020\u304c\u6bd4\u8f03\u7684\u7c21\u5358\u3067\u3001\u91cf\u5b50\u5316\u5b66\u306e\u57fa\u790e\u7406\u8ad6\u958b\u767a\u306b\u3088\u304f\u5229\u7528\u3055\u308c\u3066\u3044\u308b\u3002<\/li>\n
  • Molpro – \u9ad8\u7cbe\u5ea6\u96fb\u5b50\u76f8\u95a2\u8a08\u7b97\u3084\u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u306b\u7279\u5316\u3057\u305f\u6a5f\u80fd\u304c\u7279\u5fb4\u7684\u3002<\/li>\n
  • NWChem – RI-MP2\u306b\u5bfe\u5fdc \/ \u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u6cd5\u3068\u3057\u3066NEB(Nudged Elastic Band)\u6cd5\u304c\u5229\u7528\u53ef\u80fd\u3002<\/li>\n<\/ul>\n<\/div>\n

    \u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/h3>\n
    \n

    \u53e4\u5178\u5206\u5b50\u52d5\u529b\u5b66\u3067\u306f\u96fb\u5b50\u72b6\u614b\u3092\u6271\u308f\u306a\u3044\u4ee3\u308f\u308a\u306b\u3001\u539f\u5b50\u306e\u52d5\u304d\u3084\u6e29\u5ea6\u306e\u5f71\u97ff\u3092\u53d6\u308a\u5165\u308c\u305f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u53ef\u80fd\u3067\u3059\u3002<\/p>\n

    \u6271\u3046\u6750\u6599\u3084\u77e5\u308a\u305f\u3044\u7269\u6027\u306b\u5408\u308f\u305b\u3066\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3092\u9078\u629e\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n

    \u751f\u4f53\u5206\u5b50<\/h4>\n

    AMBER<\/span>\u3084 GROMACS<\/span>\u3067\u306f\u751f\u4f53\u5206\u5b50\u5411\u3051\u306b\u30c1\u30e5\u30fc\u30cb\u30f3\u30b0\u3055\u308c\u305f\u529b\u5834(AMBER\u529b\u5834\u306a\u3069)\u304c\u5229\u7528\u3067\u304d\u307e\u3059\u3002\u751f\u4f53\u5206\u5b50\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u3088\u304f\u304a\u3053\u306a\u308f\u308c\u308b\u89e3\u6790\u624b\u6cd5\u3082\u3053\u308c\u3089\u306e\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u8a08\u7b97\u901f\u5ea6\u3092\u91cd\u8996\u3059\u308b\u306e\u3067\u3042\u308c\u3070\u3001\u4e16\u754c\u6700\u901f\u3092\u76ee\u6307\u3057\u3066\u3044\u308bGROMACS\u304c\u304a\u3059\u3059\u3081\u3067\u3059\u3002<\/p>\n

    \u96fb\u89e3\u8cea\u306a\u3069\u306e\u6eb6\u6db2\u7cfb<\/h4>\n

    \u5206\u5b50\u306e\u7a2e\u985e\u306b\u3088\u3063\u3066\u306f\u9069\u5207\u306a\u529b\u5834\u304c\u7528\u610f\u3055\u308c\u3066\u3044\u306a\u3044\u3053\u3068\u3082\u3042\u308a\u307e\u3059\u3002\u529b\u5834\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u6587\u732e\u8abf\u67fb\u3057\u3001\u305d\u306e\u529b\u5834\u304c\u6271\u3048\u308b\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3092AMBER<\/span>, GROMACS<\/span>, LAMMPS<\/span>\u306a\u3069\u304b\u3089\u9078\u629e\u3057\u3066\u4f7f\u7528\u3057\u307e\u3059\u3002\u5fc5\u305a\u3057\u3082\u6587\u732e\u304c\u898b\u3064\u304b\u308b\u3068\u306f\u9650\u3089\u305a\u3001\u5206\u6790\u306e\u305f\u3081\u306e\u6307\u91dd\u3092\u5f97\u308b\u3053\u3068\u3092\u76ee\u7684\u3068\u3057\u3066\u5fc5\u8981\u306b\u7cbe\u5ea6\u306f\u6c42\u3081\u305a\u3001\u50be\u5411\u3092\u8abf\u67fb\u3059\u308b\u305f\u3081\u3068\u5272\u308a\u5207\u3063\u3066\u3001AMBER\u529b\u5834\u3092\u4f7f\u7528\u3059\u308b\u7814\u7a76\u8005\u3082\u3044\u307e\u3059\u3002<\/p>\n

    \u6a39\u8102\u306a\u3069\u306e\u9ad8\u5206\u5b50\u6750\u6599<\/h4>\n

    \u6750\u6599\u7cfb\u3092\u4f5c\u6210\u3057\u3066\u9759\u7684\u72b6\u614b\u3092\u89b3\u5bdf\u3059\u308b\u3060\u3051\u3067\u3042\u308c\u3070AMBER\u3084GROMACS\u3067\u3082\u53ef\u80fd\u3067\u3059\u304c\u3001\u5f15\u3063\u5f35\u308b\u30fb\u66f2\u3052\u308b\u306a\u3069\u306e\u8a66\u9a13\u306b\u306f\u529b\u5b66\u7684\u64cd\u4f5c\u304c\u53ef\u80fd\u306aLAMMPS<\/span>\u304c\u304a\u3059\u3059\u3081\u3067\u3059\u3002<\/p>\n

    \u91d1\u5c5e\u6750\u6599\u3084\u30ab\u30fc\u30dc\u30f3\u6750\u6599<\/h4>\n

    LAMMPS<\/span>\u3067\u306f\u91d1\u5c5e\u6750\u6599\u3084\u30ab\u30fc\u30dc\u30f3\u6750\u6599\u5411\u3051\u306e\u529b\u5834\u304c\u5229\u7528\u3067\u304d\u307e\u3059\u3002\u5f15\u3063\u5f35\u308b\u30fb\u66f2\u3052\u308b\u306a\u3069\u306e\u529b\u5b66\u7684\u64cd\u4f5c\u304c\u53ef\u80fd\u3067\u3059\u3002<\/p>\n

    \u5316\u5b66\u53cd\u5fdc\u3092\u4f34\u3046\u73fe\u8c61<\/h4>\n

    \u5316\u5b66\u53cd\u5fdc\u306f\u96fb\u5b50\u304c\u7d61\u3080\u73fe\u8c61\u3067\u3042\u308b\u305f\u3081\u3001\u91cf\u5b50\u5316\u5b66\u3068\u5206\u5b50\u52d5\u529b\u5b66\u3092\u7d44\u307f\u5408\u308f\u305b\u305f\u91cf\u5b50\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306b\u5bfe\u5fdc\u3057\u305f\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3092\u9078\u629e\u3059\u308b\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002AMBER<\/span>\u3067\u306f\u7740\u76ee\u3059\u308b\u90e8\u5206\u3060\u3051\u3092\u91cf\u5b50\u5316\u5b66\u3067\u6271\u3046QM\/MM\u6cd5\u304c\u5229\u7528\u3067\u304d\u307e\u3059\u3002\u307e\u305fCPMD<\/span>\u3067\u306f\u5168\u7cfb\u3092\u91cf\u5b50\u5316\u5b66\u3067\u6271\u3046Car-Parrinello\u6cd5\u304c\u5229\u7528\u3067\u304d\u307e\u3059\u3002<\/p>\n

    \n\u53e4\u5178\u5206\u5b50\u52d5\u529b\u5b66\u3067\u306fns\uff5e\u03bcs\u306e\u30b9\u30b1\u30fc\u30eb\u306e\u8a08\u7b97\u304c\u53ef\u80fd\u3067\u3059\u304c\u3001\u91cf\u5b50\u5206\u5b50\u52d5\u529b\u5b66\u306f\u975e\u5e38\u306b\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u9ad8\u304f\u3001\uff5e100ps\u3001\u6761\u4ef6\u306b\u3088\u3063\u3066\u306f\uff5e\u6570ps\u306e\u8a08\u7b97\u306b\u5236\u9650\u3055\u308c\u308b\u305f\u3081\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u59cb\u3081\u308b\u524d\u306b\u73fe\u8c61\u306e\u672c\u8cea\u3092\u898b\u6975\u3081\u3001\u9069\u5207\u306b\u30e2\u30c7\u30eb\u5316\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n

    \n
    \n\"\"\n<\/div>\n
    \u3055\u307e\u3056\u307e\u306a\u8a08\u7b97\u624b\u6cd5<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/section>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

    Science as a Service Software \u8a08\u7b97\u5316\u5b66 \u6280\u8853\u60c5\u5831 \u30db\u30fc\u30e0 > \u8a08\u7b97\u5316\u5b66 > \u6280\u8853\u60c5\u5831 > \u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u9078\u3073\u65b9 \u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u9078\u3073\u65b9 \u6750\u6599\u3084\u73fe\u8c61\u306e\u30b9\u30b1\u30fc\u30eb\u3068\u8a08\u7b97\u624b\u6cd5\u306e\u95a2\u4fc2 …<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":62,"menu_order":35,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2688","page","type-page","status-publish","hentry"],"aioseo_notices":[],"aioseo_head":"\n\t\t\n\t\n\t\n\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t