{"id":2210,"date":"2018-12-26T17:54:55","date_gmt":"2018-12-26T08:54:55","guid":{"rendered":"https:\/\/www.hpc.co.jp\/chem\/?page_id=2210"},"modified":"2019-01-30T19:17:11","modified_gmt":"2019-01-30T10:17:11","slug":"science_column01","status":"publish","type":"page","link":"https:\/\/www.hpc.co.jp\/chem\/science_column_index\/science_column01\/","title":{"rendered":"\u5316\u5b66\u7cfb\u8a08\u7b97\u624b\u6cd5\u306e\u7279\u5fb4\u6bd4\u8f03"},"content":{"rendered":"
\n
\n
\n
Science as a Service
\n Software<\/span><\/p>\n

\u8a08\u7b97\u5316\u5b66<\/h1>\n<\/p><\/div>\n
\u30b5\u30a4\u30a8\u30f3\u30b9\u30b3\u30e9\u30e0<\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/div>\n
\n
\u30db\u30fc\u30e0<\/a> > HPC\u30fbDL\u30fbAI<\/a> > \u8a08\u7b97\u5316\u5b66<\/a> > \u30b5\u30a4\u30a8\u30f3\u30b9\u30b3\u30e9\u30e0<\/a> > \u5316\u5b66\u7cfb\u8a08\u7b97\u624b\u6cd5\u306e\u7279\u5fb4\u6bd4\u8f03<\/div>\n
\n
\n

\u5316\u5b66\u7cfb\u8a08\u7b97\u624b\u6cd5\u306e\u7279\u5fb4\u6bd4\u8f03<\/h2>\n
\n
\n

\u3042\u308b\u7269\u8cea\u30fb\u7269\u4f53\u3084\u73fe\u8c61\u3092\u8a08\u7b97\u6a5f\u3067\u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3057\u305f\u3044\u3068\u8003\u3048\u305f\u5834\u5408\u3001\u307e\u305a\u305d\u306e\u7814\u7a76\u5bfe\u8c61\u304c\u3069\u306e\u304f\u3089\u3044\u306e\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u3001\u7a7a\u9593\u30b9\u30b1\u30fc\u30eb\u306b\u4f4d\u7f6e\u3057\u3066\u3044\u308b\u306e\u304b\u3092\u628a\u63e1\u305b\u306d\u3070\u306a\u308a\u307e\u305b\u3093\u3002\u3053\u308c\u306f\u3001\u7814\u7a76\u5bfe\u8c61\u306e\u30b9\u30b1\u30fc\u30eb\u306b\u3088\u3063\u3066\u3001\u9069\u5207\u306a\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u7406\u8ad6\u30fb\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u304c\u7570\u306a\u3063\u3066\u304f\u308b\u305f\u3081\u3067\u3059\u3002
\n\u4e0b\u56f3\u306f\u305d\u308c\u3092\u5927\u96d1\u628a\u306b\u793a\u3057\u305f\u3082\u306e\u3067\u3001\u4f8b\u3048\u3070\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u85ac\u5206\u5b50\u306e\u30c9\u30c3\u30ad\u30f3\u30b0\u306e\u521d\u671f\u904e\u7a0b\u3092\u8a08\u7b97\u3059\u308b\u305f\u3081\u306b\u306f\u3001nm\u3001ns\u30aa\u30fc\u30c0\u30fc\u306e\u73fe\u8c61\u306e\u8a18\u8ff0\u306b\u9069\u3057\u305f\u7406\u8ad6\u3068\u30bd\u30d5\u30c8\u304c\u5fc5\u8981\u3067\u3042\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n

\n
\n \"\"\n <\/div>\n<\/p><\/div>\n<\/p><\/div>\n
\n

\u5bfe\u8c61\u3068\u306a\u308b\u7cfb\u306e\u30b9\u30b1\u30fc\u30eb\u306b\u5fdc\u3058\u305f\u8a08\u7b97\u624b\u6cd5\u306f\u3001\u5927\u307e\u304b\u306b\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u5206\u985e\u3067\u304d\u307e\u3059\u3002\u5efa\u7bc9\u7269\u5f37\u5ea6\u3084\u98a8\u6d1e\u89e3\u6790\u306e\u3088\u3046\u306a\u30de\u30af\u30ed\u306a\u73fe\u8c61\u3067\u3042\u308c\u3070\u3001ABAQUS\u3084Fluent\u306e\u3088\u3046\u306a\u30bd\u30d5\u30c8\u304c\u9069\u5207\u3068\u306a\u308a\u307e\u3059\u3057\u3001\u9006\u306b\u3001\u5316\u5b66\u53cd\u5fdc\u3084\u534a\u5c0e\u4f53\u306e\u96fb\u6c17\u4f1d\u5c0e\u306e\u3088\u3046\u306a\u30df\u30af\u30ed\u306a\u73fe\u8c61\u3067\u3042\u308c\u3070\u3001Gaussian\u306e\u3088\u3046\u306a\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30bd\u30d5\u30c8\u3084VASP\u306e\u3088\u3046\u306a\u56fa\u4f53\u7269\u7406\u8a08\u7b97\u30bd\u30d5\u30c8\u304c\u5f79\u7acb\u3064\u3067\u3057\u3087\u3046\u3002\u8fd1\u5e74\u306f\u3001\u8a08\u7b97\u6a5f\u6027\u80fd\u306e\u5411\u4e0a\u306b\u5f8c\u62bc\u3057\u3055\u308c\u308b\u3088\u3046\u306b\u3001\u30df\u30af\u30ed\u306a\u73fe\u8c61\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304b\u3089\u30de\u30af\u30ed\u306a\u73fe\u8c61\u306e\u672c\u8cea\u3092\u8aad\u307f\u89e3\u304f\u7814\u7a76\u304c\u76db\u3093\u306b\u884c\u308f\u308c\u3066\u304a\u308a\u3001\u7279\u306b\u5149\u304c\u95a2\u4e0e\u3059\u308b\u73fe\u8c61\u306f\u6709\u6a5fEL\u3084\u592a\u967d\u96fb\u6c60\u306e\u88fd\u54c1\u958b\u767a\u306a\u3069\u306e\u5de5\u696d\u7684\u898b\u5730\u304b\u3089\u3082\u8a08\u7b97\u6a5f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u6d3b\u7528\u3055\u308c\u308b\u6a5f\u4f1a\u304c\u5897\u3048\u3066\u304d\u3066\u3044\u307e\u3059\u3002<\/p>\n

\n
\n \"\"\n <\/div>\n<\/p><\/div>\n<\/p><\/div>\n
\n

\u30df\u30af\u30ed\u306a\u73fe\u8c61\u306e\u8a08\u7b97\u624b\u6cd5\u3068\u3057\u3066\u306f\u3001\u5927\u304d\u304f\u308f\u3051\u3066\u3001\u91cf\u5b50\u5316\u5b66\u30fb\u56fa\u4f53\u7269\u7406\u30fb\u5206\u5b50\u52d5\u529b\u5b66\u306e\uff13\u3064\u304c\u6319\u3052\u3089\u308c\u307e\u3059\u3002\u305d\u308c\u3089\u306e\u7279\u5fb4\u3092\u4e0b\u306e\u8868\u306b\u307e\u3068\u3081\u307e\u3057\u305f\u3002
\n\u3053\u308c\u3089\u306e\u624b\u6cd5\u306f\u3001\u7a76\u6975\u7684\u306b\u8a00\u3048\u3070\u3001\u3042\u308b\u5171\u901a\u306e\u65b9\u7a0b\u5f0f\u3092\u51fa\u767a\u70b9\u306b\u3057\u3066\u3044\u307e\u3059\u3002\u305f\u3060\u3001\u305d\u306e\u65b9\u7a0b\u5f0f\u3092\u73fe\u5b9f\u7684\u306a\u6642\u9593\u3067\u89e3\u304f\u3053\u3068\u306f\u4e8b\u5b9f\u4e0a\u4e0d\u53ef\u80fd\u3067\u3042\u308a\u3001\u305d\u306e\u4e0d\u53ef\u80fd\u3092\u53ef\u80fd\u306b\u3059\u308b\u305f\u3081\u306b\u3069\u306e\u3088\u3046\u306a\u8fd1\u4f3c\u3092\u5c0e\u5165\u3057\u305f\u304b\u304c\u5404\u624b\u6cd5\u306b\u3088\u3063\u3066\u7570\u306a\u3063\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u8fd1\u4f3c\u306e\u7cbe\u5ea6\u306f\u3001\u91cf\u5b50\u5316\u5b66 > \u56fa\u4f53\u7269\u7406 > \u5206\u5b50\u52d5\u529b\u5b66\u3067\u3042\u308a\u3001\u305d\u308c\u306b\u4f34\u3044\u8a08\u7b97\u30b3\u30b9\u30c8\u3082\u3001\u91cf\u5b50\u5316\u5b66 > \u56fa\u4f53\u7269\u7406 > \u5206\u5b50\u52d5\u529b\u5b66\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n<\/p><\/div>\n

\n

\u5b9f\u969b\u306b\u306f\u3001\u5bfe\u8c61\u3068\u306a\u308b\u7cfb\u306e\u30b9\u30b1\u30fc\u30eb\u3068\u3053\u308c\u3089\u306e\u9577\u6240\u30fb\u77ed\u6240\u306a\u3069\u3092\u5929\u79e4\u306b\u304b\u3051\u306a\u304c\u3089\u7814\u7a76\u3092\u9032\u3081\u3066\u3044\u304f\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u304c\u3001\u53ef\u80fd\u3067\u3042\u308c\u3070\u3001\u7d50\u679c\u3068\u3057\u3066\u898b\u3089\u308c\u308b\u9577\u6240\u30fb\u77ed\u6240\u3060\u3051\u3067\u5224\u65ad\u3059\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u305d\u306e\u624b\u6cd5\u306e\u539f\u7406\u304b\u3089\u7406\u89e3\u3057\u305f\u4e0a\u3067\u4f7f\u3044\u5206\u3051\u3066\u3044\u304f\u3053\u3068\u304c\u671b\u307e\u3057\u3044\u3067\u3059\u3002<\/p>\n<\/p><\/div>\n

\n \n\n\n\n\t\n\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t
<\/td>\u91cf\u5b50\u5316\u5b66\u8a08\u7b97<\/th>\u56fa\u4f53\u7269\u7406\u8a08\u7b97<\/th>\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97<\/th>\n<\/tr>\n<\/thead>\n
\u4e3b\u306a\u30bd\u30d5\u30c8<\/td>Gaussian\u3001GAMESS<\/td>VASP\u3001WIEN2k<\/td>AMBER\u3001Gromacs<\/td>\n<\/tr>\n
\u6700\u5927\u306e\u300c\u58f2\u308a\u300d<\/td>\u9ad8\u7cbe\u5ea6\u30fb\u9ad8\u4fe1\u983c\u6027<\/td>\u5927\u898f\u6a21\u56fa\u4f53\u7cfb\u304c\u6271\u3048\u308b<\/td>\u5206\u5b50\u3092\u52d5\u304b\u305b\u308b<\/td>\n<\/tr>\n
\u4e3b\u306a\u8fd1\u4f3c\u4e8b\u9805<\/td>\u65ad\u71b1\u8fd1\u4f3c\u3001\u8ecc\u9053\u8fd1\u4f3c<\/td>\u5de6\u8a18+V\u6838-\u96fb\u5b50\u306e\u8fd1\u4f3c<\/td>\u96fb\u5b50\u306f\u9855\u306b\u8003\u616e\u3057\u306a\u3044<\/td>\n<\/tr>\n
\u8a08\u7b97\u30b3\u30b9\u30c8<\/td>\u9ad8\u4fa1<\/td>\u6bd4\u8f03\u7684\u5b89\u4fa1<\/td>\u5b89\u4fa1<\/td>\n<\/tr>\n
\u5f97\u610f\u306a\u7cfb<\/td>\u5c0f\u898f\u6a21\u5b64\u7acb\u7cfb
\n\uff08\u6c17\u76f8\u5206\u5b50\uff09<\/td>		\u5468\u671f\u7cfb
\n\uff08\u7406\u60f3\u7684\u7d50\u6676\u69cb\u9020\uff09<\/td>		\u5927\u898f\u6a21\u7cfb
\n\uff08\u751f\u4f53\u5206\u5b50\u7b49\uff09<\/td>\n<\/tr>\n
\u305d\u306e\u4ed6\u306e\u5229\u70b9<\/td>\u5316\u5b66\u53cd\u5fdc\u304c\u6271\u3048\u308b
\n\u6c34\u7d20\u7d50\u5408\u3001vdW\u529b\u306e\u8a18\u8ff0
\n\u69d8\u3005\u306a\u7269\u6027\u5024\u304c\u8a08\u7b97\u53ef\u80fd<\/td>		\u69d8\u3005\u306a\u7269\u6027\u5024\u304c\u8a08\u7b97\u53ef\u80fd
\n\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3082\u4e00\u5fdc\u53ef\u80fd<\/td>		\u6eb6\u5a92\u52b9\u679c\u306e\u8a55\u4fa1
\n\u6e29\u5ea6\u30fb\u6fc3\u5ea6\u306e\u8003\u616e<\/td>\n<\/tr>\n
\u5f31\u70b9<\/td>\u6bd4\u8f03\u7684\u5c0f\u898f\u6a21\u7cfb\u306e\u307f
\n\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306f\u5b9f\u8cea\u4e0a\u56f0\u96e3<\/td>		\u975e\u5468\u671f\u7cfb\u306b\u306f\u5f31\u3044
\n\u5316\u5b66\u53cd\u5fdc\u306f\u96e3\u3057\u3044<\/td>		\u7d50\u679c\u304c\u529b\u5834\u306b\u5927\u304d\u304f\u4f9d\u5b58
\n\u5316\u5b66\u53cd\u5fdc\u306f\u6271\u3048\u306a\u3044
\n\u7269\u6027\u5024\u8a08\u7b97\u306f\u624b\u52d5<\/td>\n<\/tr>\n
\u73fe\u5728\u4e3b\u6d41\u306e\u8a08\u7b97\u624b\u6cd5<\/td>\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9DFT<\/td>\uff08\u30e1\u30bf\uff09GGA-DFT<\/td>MM\uff08\u5206\u5b50\u529b\u5b66\uff09<\/td>\n<\/tr>\n
\u305d\u308c\u3092\u8d85\u3048\u308b\u7cbe\u5ea6\u306e\u8a08\u7b97<\/td>MP2\u6cd5\u3001CCSD\u6cd5\u3001SAC-CI\u6cd5\u306a\u3069\u591a\u6570<\/td>vdW\u88dc\u6b63DFT\u6cd5\u306a\u3069<\/td>QM\/MM\u6cd5\u306a\u3069<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n <\/div>\n
\n

\u5b9f\u969b\u306b\u306f\u3001\u5bfe\u8c61\u3068\u306a\u308b\u7cfb\u306e\u30b9\u30b1\u30fc\u30eb\u3068\u3053\u308c\u3089\u306e\u9577\u6240\u30fb\u77ed\u6240\u306a\u3069\u3092\u5929\u79e4\u306b\u304b\u3051\u306a\u304c\u3089\u7814\u7a76\u3092\u9032\u3081\u3066\u3044\u304f\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u304c\u3001\u53ef\u80fd\u3067\u3042\u308c\u3070\u3001\u7d50\u679c\u3068\u3057\u3066\u898b\u3089\u308c\u308b\u9577\u6240\u30fb\u77ed\u6240\u3060\u3051\u3067\u5224\u65ad\u3059\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u305d\u306e\u624b\u6cd5\u306e\u539f\u7406\u304b\u3089\u7406\u89e3\u3057\u305f\u4e0a\u3067\u4f7f\u3044\u5206\u3051\u3066\u3044\u304f\u3053\u3068\u304c\u671b\u307e\u3057\u3044\u3067\u3059\u3002<\/p>\n<\/p><\/div>\n

\n
\n
\n
<\/div>\n

\u4e00\u89a7\u3078\u623b\u308b<\/span><\/a><\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/p><\/div>\n<\/section>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

Science as a Service Software \u8a08\u7b97\u5316\u5b66 \u30b5\u30a4\u30a8\u30f3\u30b9\u30b3\u30e9\u30e0 \u30db\u30fc\u30e0 > HPC\u30fbDL\u30fbAI > \u8a08\u7b97\u5316\u5b66 > \u30b5\u30a4\u30a8\u30f3\u30b9\u30b3\u30e9\u30e0 > \u5316\u5b66\u7cfb\u8a08\u7b97\u624b\u6cd5\u306e\u7279\u5fb4\u6bd4\u8f03 \u5316\u5b66\u7cfb\u8a08\u7b97…<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":2228,"menu_order":50,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2210","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