{"id":7169,"date":"2026-08-18T14:48:37","date_gmt":"2026-08-18T05:48:37","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=pfnblog&#038;p=7169"},"modified":"2026-08-18T15:52:43","modified_gmt":"2026-08-18T06:52:43","slug":"md-software","status":"publish","type":"pfnblog","link":"https:\/\/matlantis.com\/ja\/resources\/blog\/md-software\/","title":{"rendered":"\u5206\u5b50\u52d5\u529b\u5b66\uff08MD\uff09\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u306e\u9078\u3073\u65b9\uff5c\u6750\u6599\u958b\u767a\u3067\u898b\u308b\u3079\u304d\u30dd\u30a4\u30f3\u30c8\u3092\u89e3\u8aac"},"content":{"rendered":"\n<p>\u6750\u6599\u958b\u767a\u306e\u73fe\u5834\u3067\u306f\u3001\u300c\u306a\u305c\u3053\u306e\u6750\u6599\u306f\u30a4\u30aa\u30f3\u304c\u62e1\u6563\u3057\u3084\u3059\u3044\u306e\u304b\u300d\u300c\u754c\u9762\u4ed8\u8fd1\u3067\u4f55\u304c\u8d77\u304d\u3066\u3044\u308b\u306e\u304b\u300d\u300c\u6b20\u9665\u304c\u3069\u306e\u3088\u3046\u306b\u7279\u6027\u306b\u5f71\u97ff\u3059\u308b\u306e\u304b\u300d\u3068\u3044\u3063\u305f\u539f\u5b50\u30ec\u30d9\u30eb\u306e\u554f\u3044\u306b\u76f4\u9762\u3059\u308b\u3053\u3068\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u3046\u3057\u305f\u554f\u3044\u306b\u7b54\u3048\u308b\u305f\u3081\u306e\u6709\u529b\u306a\u624b\u6bb5\u304c\u3001\u539f\u5b50\u3084\u5206\u5b50\u306e\u52d5\u304d\u3092\u8a08\u7b97\u3067\u300c\u898b\u3048\u308b\u5316\u300d\u3059\u308b\u300c\u5206\u5b50\u52d5\u529b\u5b66\uff08MD: 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class=\"wp-block-heading\">\u7b2c\u4e00\u539f\u7406MD\uff08\u529b\u306e\u8a08\u7b97\u65b9\u6cd5\uff1a\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\uff09<\/h4>\n\n\n\n<p>3\u3064\u306e\u65b9\u6cd5\u306e\u4e2d\u3067\u552f\u4e00\u3001\u4e8b\u524d\u306b\u6c7a\u3081\u3089\u308c\u305f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u3092\u4f7f\u308f\u305a\u3001\u5404\u30b9\u30c6\u30c3\u30d7\u3067\u96fb\u5b50\u72b6\u614b\u304b\u3089\u76f4\u63a5\u529b\u3092\u6c42\u3081\u308b\u306e\u304c\u3053\u306e\u300c\u7b2c\u4e00\u539f\u7406MD\u300d\u3067\u3059\u3002\u5404\u30b9\u30c6\u30c3\u30d7\u3067\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\uff08DFT\u8a08\u7b97\u306a\u3069\uff09\u3092\u5b9f\u884c\u3057\u3001\u96fb\u5b50\u72b6\u614b\u3092\u5143\u306b\u539f\u5b50\u306b\u50cd\u304f\u529b\u3092\u6c42\u3081\u307e\u3059\u3002\u96fb\u5b50\u72b6\u614b\u3092\u8003\u616e\u3067\u304d\u308b\u305f\u3081\u3001\u5316\u5b66\u53cd\u5fdc\u3084\u7d50\u5408\u306e\u751f\u6210\u30fb\u5207\u65ad\u306a\u3069\u3092\u539f\u7406\u7684\u306b\u6271\u3044\u3084\u3059\u3044\u70b9\u304c\u30e1\u30ea\u30c3\u30c8\u3067\u3059[3]\u3002\u4e00\u65b9\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306e\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u975e\u5e38\u306b\u5927\u304d\u3044\u305f\u3081\u3001\u4e00\u822c\u7684\u306b\u6271\u3048\u308b\u7cfb\u306f\u6570\u767e\u539f\u5b50\u7a0b\u5ea6\u3001\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u306f\u30d4\u30b3\u79d2\uff0810<sup>-12<\/sup>\u79d2\uff09\u30aa\u30fc\u30c0\u30fc\u306b\u9650\u3089\u308c\u307e\u3059[1]\u3002<\/p>\n\n\n\n<p>\uff08DFT\u306b\u3064\u3044\u3066\u304f\u308f\u3057\u304f\u77e5\u308a\u305f\u3044\u65b9\u306f\u3001\u5f0a\u793e\u30d6\u30ed\u30b0\u8a18\u4e8b\u300c<a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/dft\/\">\u3010\u521d\u5fc3\u8005\u5411\u3051\u3011\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08DFT\uff09\u3068\u306f | \u57fa\u790e\u7de8<\/a>\u300d\u3092\u3054\u89a7\u304f\u3060\u3055\u3044\uff09<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff08MLIP\uff09\u306b\u3088\u308bMD\uff08\u529b\u306e\u8a08\u7b97\u65b9\u6cd5\uff1aMLIP\uff09<\/h4>\n\n\n\n<p>\u539f\u5b50\u914d\u7f6e\u3068\u30a8\u30cd\u30eb\u30ae\u30fc\u30fb\u529b\u3068\u306e\u95a2\u4fc2\u3092\u5b66\u7fd2\u3057\u305f\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u3092\u4f7f\u3063\u3066\u3001\u539f\u5b50\u306b\u50cd\u304f\u529b\u3092\u4e88\u6e2c\u3059\u308b\u65b9\u6cd5\u3067\u3059\u3002\u3053\u306e\u3088\u3046\u306a\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306f\u300c\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff08MLIP: Machine Learning Interatomic Potential\uff09\u300d\u3042\u308b\u3044\u306f\u300c\u6a5f\u68b0\u5b66\u7fd2\u529b\u5834\u300d\u3068\u3088\u3070\u308c\u307e\u3059\u3002\u672c\u8a18\u4e8b\u3067\u306f\u3053\u308c\u4ee5\u964d\u3001MLIP\u3092\u7528\u3044\u305fMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u300cMLIP-MD\u300d\u3068\u8868\u8a18\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306e\u5b66\u7fd2\u306b\u306f\u3001\u4e3b\u306bDFT\u306a\u3069\u306e\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3067\u5f97\u3089\u308c\u305f\u30c7\u30fc\u30bf\u3092\u7528\u3044\u307e\u3059\u3002\u305d\u306e\u305f\u3081\u3001\u5148\u307b\u3069\u8aac\u660e\u3057\u305f\u7b2c\u4e00\u539f\u7406MD\u306e\u3088\u3046\u306b\u6bce\u56de\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3092\u3057\u306a\u304f\u3066\u3082\u3001\u305d\u308c\u306b\u8fd1\u3044\u7cbe\u5ea6\u3067\u3001\u304b\u3064\u3088\u308a\u9ad8\u901f\u306b\u529b\u3092\u6c42\u3081\u308b\u3053\u3068\u304c\u53ef\u80fd\u3067\u3059\u3002\u6700\u8fd1\u3067\u306f\u3001\u5f93\u6765\u306e\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3067\u306f\u6271\u3048\u306a\u304b\u3063\u305f\u3001\u6570\u4e07\u539f\u5b50\u30fb\u6570\u5341\u30ca\u30ce\u79d2\uff08\u30ca\u30ce\u79d2\uff1a10<sup>-9<\/sup>\u79d2\uff09\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3082\u5b9f\u7528\u7684\u306b\u306a\u3063\u3066\u3044\u307e\u3059[2]\u3002<\/p>\n\n\n\n<p>\u4e00\u65b9\u3067\u3001MLIP\u306e\u7cbe\u5ea6\u306f\u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u7bc4\u56f2\u3084\u8cea\u306b\u5de6\u53f3\u3055\u308c\u308b\u305f\u3081\u3001\u5b66\u7fd2\u30c7\u30fc\u30bf\u306b\u542b\u307e\u308c\u306a\u3044\u69cb\u9020\u3084\u6761\u4ef6\u3067\u306f\u4e88\u6e2c\u7cbe\u5ea6\u304c\u4e0b\u304c\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002\u305d\u306e\u305f\u3081\u3001\u5bfe\u8c61\u3068\u3059\u308b\u6750\u6599\u7cfb\u3084\u73fe\u8c61\u306b\u5bfe\u5fdc\u3057\u305fMLIP\u3092\u9078\u629e\u3059\u308b\u3053\u3068\u304c\u91cd\u8981\u3067\u3059[4]\u3002<\/p>\n\n\n\n<p>\uff08MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3084MLIP\u306b\u3064\u3044\u3066\u304f\u308f\u3057\u304f\u77e5\u308a\u305f\u3044\u65b9\u306f\u3001\u5f0a\u793e\u30d6\u30ed\u30b0\u8a18\u4e8b\u300c<a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/md-intro\/\">\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u5165\u9580<\/a>\u300d\u300c<a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/mlip-intro\/\">\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u5165\u9580: \u6750\u6599\u958b\u767a\u3092\u52a0\u901f\u3059\u308b\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6280\u8853<\/a>\u300d\u3082\u3042\u308f\u305b\u3066\u3054\u89a7\u304f\u3060\u3055\u3044\uff09<\/p>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"point\">MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u3092\u9078\u3076\u969b\u306e\u30dd\u30a4\u30f3\u30c8<\/h2>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"576\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/08\/AdobeStock_1969576558_blog_MDsimulationsoft_2-1024x576.jpg\" alt=\"\" class=\"wp-image-7173\"\/><\/figure>\n\n\n\n<p>MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u3092\u9078\u3076\u969b\u306f\u3001\u30bd\u30d5\u30c8\u540d\u3084\u77e5\u540d\u5ea6\u3060\u3051\u3067\u5224\u65ad\u3059\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u81ea\u793e\u306e\u7814\u7a76\u30c6\u30fc\u30de\u3084\u5c0e\u5165\u74b0\u5883\u304b\u3089\u9006\u7b97\u3057\u3066\u8003\u3048\u308b\u3053\u3068\u304c\u91cd\u8981\u3067\u3059\u3002\u3053\u3053\u3067\u306f\u3001MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u306e\u9078\u5b9a\u306b\u304a\u3044\u3066\u691c\u8a0e\u3059\u3079\u304d6\u3064\u306e\u30dd\u30a4\u30f3\u30c8\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u30dd\u30a4\u30f3\u30c81: 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class=\"wp-block-heading\">\u30dd\u30a4\u30f3\u30c82: \u6271\u3044\u305f\u3044\u7cfb\u306e\u30b5\u30a4\u30ba\u3084\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u306b\u5bfe\u5fdc\u3067\u304d\u308b\u304b<\/h3>\n\n\n\n<p>\u81ea\u5206\u304c\u6271\u3044\u305f\u3044\u7cfb\u306e\u30b5\u30a4\u30ba\uff08\u539f\u5b50\u6570\uff09\u3068\u3001\u898b\u305f\u3044\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u306b\u5bfe\u3057\u3066\u3001\u73fe\u5b9f\u7684\u306a\u8a08\u7b97\u6642\u9593\u3067\u7d50\u679c\u304c\u5f97\u3089\u308c\u308b\u304b\u3082\u91cd\u8981\u3067\u3059\u3002\u3053\u308c\u306b\u306f\u3001\u300c\u529b\u306e\u8a08\u7b97\u65b9\u6cd5\u300d\u3068\u300c\u30bd\u30d5\u30c8\u5074\u306e\u9ad8\u901f\u5316\u3078\u306e\u5bfe\u5fdc\u72b6\u6cc1\u300d\u306e\u4e21\u65b9\u304c\u95a2\u4fc2\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"inline-link\">\u300c<a href=\"#methods\" data-type=\"internal\" 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class=\"wp-block-heading\">\u30dd\u30a4\u30f3\u30c83: 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\u5c0e\u5165\u3057\u3084\u3059\u304f\u3001\u793e\u5185\u3067\u7d99\u7d9a\u5229\u7528\u3057\u3084\u3059\u3044\u304b<\/h3>\n\n\n\n<p>\u30bd\u30d5\u30c8\u306e\u6280\u8853\u7684\u306a\u5074\u9762\u3060\u3051\u3067\u306a\u304f\u3001\u5c0e\u5165\u30fb\u904b\u7528\u9762\u3082\u78ba\u8a8d\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305a\u5c0e\u5165\u6642\u306b\u306f\u3001\u30bd\u30d5\u30c8\u306e\u30e9\u30a4\u30bb\u30f3\u30b9\u5f62\u614b\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u304b\u5546\u7528\u304b\uff09\u3084\u8cfc\u5165\u8cbb\u7528\u3001\u5fc5\u8981\u306a\u8a08\u7b97\u74b0\u5883\u3092\u7dcf\u5408\u7684\u306b\u691c\u8a0e\u3057\u307e\u3057\u3087\u3046\u3002\u4f8b\u3048\u3070\u3001\u7121\u6599\u30bd\u30d5\u30c8\u3067\u3082\u3001\u5927\u898f\u6a21\u306a\u8a08\u7b97\u3092\u5b9f\u65bd\u3059\u308b\u5834\u5408\u306f\u9ad8\u6027\u80fd\u306aCPU\u3084GPU\u3001\u5927\u5bb9\u91cf\u306e\u30b9\u30c8\u30ec\u30fc\u30b8\u304c\u5fc5\u8981\u3068\u306a\u308a\u3001\u30c8\u30fc\u30bf\u30eb\u306e\u5c0e\u5165\u8cbb\u7528\u304c\u60f3\u5b9a\u3088\u308a\u9ad8\u304f\u306a\u308b\u5834\u5408\u3082\u3042\u308a\u307e\u3059\u3002\u81ea\u793e\u3067\u8a08\u7b97\u74b0\u5883\u3092\u6e96\u5099\u3067\u304d\u306a\u3044\u5834\u5408\u306f\u3001\u30af\u30e9\u30a6\u30c9\u578b\u3067\u74b0\u5883\u69cb\u7bc9\u306e\u8ca0\u8377\u304c\u4f4e\u3044\u30bd\u30d5\u30c8\u3092\u9078\u629e\u3059\u308b\u306e\u3082\u624b\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u5c0e\u5165\u5f8c\u306b\u793e\u5185\u3067\u7d99\u7d9a\u7684\u306b\u4f7f\u3044\u7d9a\u3051\u308b\u305f\u3081\u306b\u306f\u3001\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u3084\u5b66\u7fd2\u30ea\u30bd\u30fc\u30b9\u306e\u5145\u5b9f\u5ea6\u3082\u91cd\u8981\u3067\u3059\u3002\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306eMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u306b\u306f\u30e6\u30fc\u30b6\u30fc\u30b3\u30df\u30e5\u30cb\u30c6\u30a3\u304c\u904b\u55b6\u3059\u308b\u30d5\u30a9\u30fc\u30e9\u30e0\u3084\u30c1\u30e5\u30fc\u30c8\u30ea\u30a2\u30eb\u304c\u5145\u5b9f\u3057\u3066\u3044\u308b\u3082\u306e\u304c\u591a\u304f\u3001\u5546\u7528\u30bd\u30d5\u30c8\u3067\u306f\u30d9\u30f3\u30c0\u30fc\u306b\u3088\u308b\u30b5\u30dd\u30fc\u30c8\u3084\u30c8\u30ec\u30fc\u30cb\u30f3\u30b0\u3092\u53d7\u3051\u3089\u308c\u307e\u3059\u3002\u4e00\u822c\u7684\u306b\u3001\u30e6\u30fc\u30b6\u30fc\u6570\u304c\u591a\u304f\u5229\u7528\u5b9f\u7e3e\u304c\u8c4a\u5bcc\u306a\u30bd\u30d5\u30c8\u307b\u3069\u60c5\u5831\u304c\u591a\u3044\u305f\u3081\u3001\u56f0\u3063\u305f\u969b\u306e\u89e3\u6c7a\u7b56\u3092\u898b\u3064\u3051\u3084\u3059\u304f\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u30dd\u30a4\u30f3\u30c86: IT\u3084\u8a08\u7b97\u5316\u5b66\u306e\u5c02\u9580\u77e5\u8b58\u304c\u3069\u306e\u7a0b\u5ea6\u5fc5\u8981\u304b<\/h3>\n\n\n\n<p>IT\u3084\u8a08\u7b97\u5316\u5b66\u306b\u304f\u308f\u3057\u304f\u306a\u3044\u5834\u5408\u306f\u3001\u30bd\u30d5\u30c8\u306e\u4f7f\u7528\u6642\u306b\u3069\u306e\u7a0b\u5ea6\u306e\u5c02\u9580\u77e5\u8b58\u304c\u6c42\u3081\u3089\u308c\u308b\u304b\u3082\u78ba\u8a8d\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>GUI\u304c\u5145\u5b9f\u3057\u305f\u30bd\u30d5\u30c8\u3067\u3042\u308c\u3070\u3001\u521d\u671f\u69cb\u9020\u306e\u69cb\u7bc9\u304b\u3089MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u5b9f\u884c\u3001\u7d50\u679c\u306e\u89e3\u6790\u307e\u3067\u3092GUI\u4e0a\u3067\u8996\u899a\u7684\u306b\u5b9f\u65bd\u3067\u304d\u308b\u305f\u3081\u3001\u9ad8\u5ea6\u306aIT\u30b9\u30ad\u30eb\u304c\u306a\u304f\u3066\u3082\u6bd4\u8f03\u7684\u30b9\u30e0\u30fc\u30ba\u306b\u4f7f\u3044\u59cb\u3081\u3089\u308c\u307e\u3059\u3002\u4e00\u65b9\u3001GUI\u3092\u6301\u305f\u306a\u3044\u30bd\u30d5\u30c8\u306f\u3001\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u3084Python\u30b9\u30af\u30ea\u30d7\u30c8\u3067\u306e\u64cd\u4f5c\u304c\u524d\u63d0\u3068\u306a\u308b\u305f\u3081\u3001\u5f93\u6765\u306fLinux\u3084\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u306a\u3069\u306e\u77e5\u8b58\u304c\u3042\u308b\u7a0b\u5ea6\u5fc5\u8981\u3067\u3057\u305f\u3002\u305f\u3060\u3057\u8fd1\u5e74\u306f\u3001ChatGPT\u3084Claude\u306a\u3069\u306e\u5927\u898f\u6a21\u8a00\u8a9e\u30e2\u30c7\u30eb\uff08LLM\uff09\u3084\u30b3\u30fc\u30c7\u30a3\u30f3\u30b0\u30a8\u30fc\u30b8\u30a7\u30f3\u30c8\u306e\u767b\u5834\u306b\u3088\u308a\u3001\u30b9\u30af\u30ea\u30d7\u30c8\u64cd\u4f5c\u306e\u30cf\u30fc\u30c9\u30eb\u304c\u5927\u304d\u304f\u4e0b\u304c\u3063\u3066\u3044\u307e\u3059\u3002\u3080\u3057\u308d\u3001AI\u30a8\u30fc\u30b8\u30a7\u30f3\u30c8\u3068\u306e\u89aa\u548c\u6027\u3068\u3044\u3046\u89b3\u70b9\u3067\u306f\u3001GUI\u64cd\u4f5c\u3088\u308a\u3082\u30b9\u30af\u30ea\u30d7\u30c8\u3067\u64cd\u4f5c\u3067\u304d\u308b\u30bd\u30d5\u30c8\u306e\u65b9\u304c\u9023\u643a\u3057\u3084\u3059\u3044\u3068\u3044\u3048\u307e\u3059\u3002\u4eca\u5f8c\u30bd\u30d5\u30c8\u3092\u9078\u3076\u969b\u306f\u3001LLM\u3084\u30b3\u30fc\u30c7\u30a3\u30f3\u30b0\u30a8\u30fc\u30b8\u30a7\u30f3\u30c8\u3068\u306e\u9023\u643a\u6027\u3082\u91cd\u8981\u306a\u8981\u7d20\u3068\u3057\u3066\u8003\u616e\u3059\u308b\u3068\u3088\u3044\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u6c42\u3081\u3089\u308c\u308b\u8a08\u7b97\u5316\u5b66\u306e\u77e5\u8b58\u3082\u3001\u30bd\u30d5\u30c8\u306b\u3088\u3063\u3066\u7570\u306a\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001\u5185\u8535\u3055\u308c\u3066\u3044\u308b\u529b\u5834\u3092\u9078\u629e\u3059\u308b\u3060\u3051\u3067\u3059\u3050\u306bMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u59cb\u3081\u3089\u308c\u308b\u30bd\u30d5\u30c8\u3082\u3042\u308c\u3070\u3001\u30e6\u30fc\u30b6\u30fc\u81ea\u8eab\u3067\u529b\u5834\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u7d30\u304b\u304f\u8abf\u6574\u3057\u306a\u3051\u308c\u3070\u306a\u3089\u306a\u3044\u30bd\u30d5\u30c8\u3082\u5b58\u5728\u3057\u307e\u3059\u3002\u307e\u305f\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u4f7f\u7528\u3059\u308b\u521d\u671f\u69cb\u9020\u3092\u4f5c\u6210\u3059\u308b\u969b\u306b\u3001\u8868\u9762\u30fb\u754c\u9762\u30e2\u30c7\u30eb\u306e\u4f5c\u6210\u3084\u6b20\u9665\u306e\u5c0e\u5165\u3001\u5206\u5b50\u306e\u914d\u7f6e\u306a\u3069\u3092\u3069\u3053\u307e\u3067\u652f\u63f4\u3057\u3066\u304f\u308c\u308b\u304b\u3082\u91cd\u8981\u306a\u30dd\u30a4\u30f3\u30c8\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u3010\u8868\u3067\u6bd4\u8f03\u3011\u4ee3\u8868\u7684\u306aMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c814\u9078<\/h2>\n\n\n\n<p>\u4ee5\u4e0b\u3067\u306f\u3001\u524d\u30bb\u30af\u30b7\u30e7\u30f3\u3067\u7d39\u4ecb\u3057\u305f\u9078\u5b9a\u30dd\u30a4\u30f3\u30c8\u306b\u57fa\u3065\u304d\u3001\u4ee3\u8868\u7684\u306aMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c814\u7a2e\u985e\u3092\u8868\u5f62\u5f0f\u3067\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002\u4eca\u56de\u306f\u6750\u6599\u7cfb\u5411\u3051\u306e\u30bd\u30d5\u30c8\u306b\u52a0\u3048\u3066\u3001\u540d\u524d\u3092\u76ee\u306b\u3059\u308b\u6a5f\u4f1a\u304c\u591a\u3044\u751f\u4f53\u5206\u5b50\u5411\u3051\u306e\u30bd\u30d5\u30c8\u3082\u53c2\u8003\u307e\u3067\u306b\u63b2\u8f09\u3057\u3066\u3044\u307e\u3059\u3002\u81ea\u793e\u3067\u5c0e\u5165\u3067\u304d\u305d\u3046\u306aMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u306f\u3069\u308c\u304b\u3001\u305c\u3072\u30c1\u30a7\u30c3\u30af\u3057\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>\uff08\u203b\u5404\u30bd\u30d5\u30c8\u306e\u8a73\u7d30\u3084\u6700\u65b0\u60c5\u5831\u306f\u3001\u958b\u767a\u5143\u306e\u516c\u5f0f\u30b5\u30a4\u30c8\u3092\u3054\u78ba\u8a8d\u304f\u3060\u3055\u3044\uff09<\/p>\n\n\n\n<style>\n  .md-table-wrapper {\n    overflow: auto;\n    max-width: 100%;\n    max-height: 70vh;\n    width: 84vw !important;\n    max-width: 84vw !important;\n    margin-left: calc(50% - 42vw) !important;\n    margin-right: calc(50% - 42vw) !important;\n  }\n\n  .md-table {\n    border-collapse: collapse;\n    font-family: sans-serif;\n    font-size: 14px;\n    width: 100%;\n  }\n\n  .md-table th, \n  .md-table td {\n    border: 1px solid #ddd;\n    padding: 10px;\n    text-align: left;\n  }\n\n  .md-table th {\n    background-color: #f2f2f2;\n    position: sticky;\n    top: 0;\n    z-index: 1;\n  }\n<\/style>\n\n<div class=\"md-table-wrapper\">\n<table class=\"md-table\">\n  <thead>\n    <tr style=\"background-color: #f2f2f2;\">\n        <th style=\"min-width: 150px;\">\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u540d<\/th>\n        <th style=\"min-width: 150px;\">\u4f7f\u3048\u308b\u624b\u6cd5<\/th>\n        <th style=\"min-width: 200px;\">\u4e3b\u306a\u5bfe\u8c61\u7cfb<\/th>\n        <th style=\"min-width: 300px;\">\u4e3b\u306a\u7279\u5fb4<\/th>\n        <th style=\"min-width: 200px;\">GUI<\/th>\n        <th style=\"min-width: 200px;\">MLIP\u5bfe\u5fdc\u72b6\u6cc1<\/th>\n        <th style=\"min-width: 290px;\">\u30e9\u30a4\u30bb\u30f3\u30b9<\/th>\n    <\/tr>\n  <\/thead>\n  <tbody>\n    <tr>\n      <td><a href=\"https:\/\/www.lammps.org\/\" target=\"_blank\" rel=\"nofollow noopener\">LAMMPS<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc<\/td>\n      <td>\u30fb\u4e26\u5217\u8a08\u7b97\u306b\u5bfe\u5fdc\u3057\u3066\u304a\u308a\u3001\u5927\u898f\u6a21\u7cfb\u306b\u5f37\u3044<br>\u30fb\u65b0\u3057\u3044\u529b\u5834\u30fb\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u8ffd\u52a0\u3057\u3084\u3059\u3044\uff08\u305f\u3060\u3057C++\u306a\u3069\u306e\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u77e5\u8b58\u304c\u5fc5\u8981\uff09<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u5bfe\u5fdc\uff08\u5916\u90e8MLIP\u306e\u7d44\u8fbc\u307f\u304c\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/openmm.org\/\" target=\"_blank\" rel=\"nofollow noopener\">OpenMM<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50\u3001\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc<\/td>\n      <td>\u30fbGPU\u3092\u6d3b\u7528\u3057\u305f\u9ad8\u901f\u8a08\u7b97\u306b\u5f37\u3044<br>\u30fb\u65b0\u3057\u3044\u529b\u5834\u30fb\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u8ffd\u52a0\u3057\u3084\u3059\u3044\uff08\u305f\u3060\u3057Python\u306a\u3069\u306e\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u77e5\u8b58\u304c\u5fc5\u8981\uff09<br>\u30fb\u65e2\u5b58\u306e\u30a8\u30b3\u30b7\u30b9\u30c6\u30e0\u3068\u306e\u9023\u643a\u306b\u5f37\u307f<\/td>\n      <td>\u306a\u3057\uff08Python\u30b3\u30fc\u30c9\u3067\u5b9f\u884c\uff09<\/td>\n      <td>\u5bfe\u5fdc\uff08\u5916\u90e8MLIP\u306e\u7d44\u8fbc\u307f\u304c\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.gromacs.org\/\" target=\"_blank\" rel=\"nofollow noopener\">GROMACS<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50\u3001\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc<\/td>\n      <td>\u30fb\u30b3\u30fc\u30c9\u304c\u3088\u304f\u30c1\u30e5\u30fc\u30cb\u30f3\u30b0\u3055\u308c\u3066\u304a\u308aCPU\/GPU\u3068\u3082\u306b\u8a08\u7b97\u901f\u5ea6\u306b\u512a\u308c\u308b<br>\u30fb\u4e3b\u306b\u751f\u4f53\u5206\u5b50\u5411\u3051\u3060\u304c\u3001\u9ad8\u5206\u5b50\u306a\u3069\u306e\u6750\u6599\u7cfb\u306b\u3082\u9069\u7528\u53ef\u80fd<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc\uff08\u4e00\u90e8\u306eMLIP\u3092\u7d44\u307f\u8fbc\u307f\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/ambermd.org\/\" target=\"_blank\" rel=\"nofollow noopener\">AMBER<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50<\/td>\n      <td>\u30fb\u751f\u4f53\u5206\u5b50\u5411\u3051\u529b\u5834\u7fa4\u3068\u3057\u3066\u3082\u77e5\u3089\u308c\u308b<br>\u30fbGPU\u3092\u7528\u3044\u305f\u9ad8\u901f\u306aMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3082\u5bfe\u5fdc<br>\u30fb\u30e2\u30c7\u30ea\u30f3\u30b0\u30fb\u89e3\u6790\u306a\u3069\u306e\u30c4\u30fc\u30eb\u7fa4\uff08AmberTools\uff09\u304c\u5145\u5b9f<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u9650\u5b9a\u7684\uff08\u53e4\u5178\u529b\u5834\u3068MLIP\u306e\u4f75\u7528\u4f8b\u3042\u308a\uff09<\/td>\n      <td>\u4e00\u90e8\u7121\u511f\uff08\u4e3b\u8981\u6a5f\u80fd\u306f\u6709\u511f\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"http:\/\/www.ks.uiuc.edu\/Research\/namd\/\" target=\"_blank\" rel=\"nofollow noopener\">NAMD<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50<\/td>\n      <td>\u30fb\u4e26\u5217\u8a08\u7b97\u306b\u5bfe\u5fdc\u3057\u3066\u304a\u308a\u3001\u5927\u898f\u6a21\u306a\u751f\u4f53\u7cfb\u306b\u5f37\u3044<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\u3002\u540c\u3058\u958b\u767a\u5143\u306b\u3088\u308b\u53ef\u8996\u5316\u30bd\u30d5\u30c8\u300cVMD\u300d\u3082\u4f7f\u7528\u53ef\u80fd\uff09<\/td>\n      <td>\u975e\u5bfe\u5fdc<\/td>\n      <td>\u7121\u511f\uff08\u975e\u5546\u7528\u5229\u7528\u306e\u307f\u3002\u5546\u7528\u5229\u7528\u306b\u306f\u6709\u511f\u30e9\u30a4\u30bb\u30f3\u30b9\u304c\u5fc5\u8981\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/mdgenesis.org\/\" target=\"_blank\" rel=\"nofollow noopener\">GENESIS<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50\u3001\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc<\/td>\n      <td>\u30fb\u7406\u5316\u5b66\u7814\u7a76\u6240\u3092\u4e2d\u5fc3\u306b\u958b\u767a\u3055\u308c\u305f\u56fd\u7523\u30bd\u30d5\u30c8<br>\u30fb\u4e26\u5217\u8a08\u7b97\u306b\u5bfe\u5fdc\u3057\u3066\u304a\u308a\u3001\u5927\u898f\u6a21\u7cfb\u306b\u5f37\u3044<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u9650\u5b9a\u7684<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/vasp.at\/\" target=\"_blank\" rel=\"nofollow noopener\">VASP<\/a><\/td>\n      <td>\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762<\/td>\n      <td>\u30fb\u56fa\u4f53\u6750\u6599\u3084\u8868\u9762\u30fb\u754c\u9762\u306e\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3067\u5e83\u304f\u7528\u3044\u3089\u308c\u308b<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u5bfe\u5fdc\uff08\u30bd\u30d5\u30c8\u5185\u3067MLIP\u306e\u5b66\u7fd2\u30fb\u5229\u7528\u304c\u53ef\u80fd\uff09<\/td>\n      <td>\u6709\u511f<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.quantum-espresso.org\/\" target=\"_blank\" rel=\"nofollow noopener\">Quantum ESPRESSO<\/a><\/td>\n      <td>\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762<\/td>\n      <td>\u30fb\u56fa\u4f53\u6750\u6599\u3084\u8868\u9762\u30fb\u754c\u9762\u306e\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3067\u5e83\u304f\u7528\u3044\u3089\u308c\u308b<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc\uff08MLIP\u5b66\u7fd2\u7528\u306eDFT\u30c7\u30fc\u30bf\u4f5c\u6210\u306b\u5229\u7528\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.cp2k.org\/\" target=\"_blank\" rel=\"nofollow noopener\">CP2K<\/a><\/td>\n      <td>\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762\u3001\u6db2\u76f8\u3001\u5206\u5b50\u7cfb<\/td>\n      <td>\u30fb\u6db2\u76f8\u3001\u8868\u9762\u30fb\u754c\u9762\u3001\u5206\u5b50\u7cfb\u306a\u3069\u306e\u8a08\u7b97\u3067\u3088\u304f\u7528\u3044\u3089\u308c\u308b<br>\u30fb\u53e4\u5178MD\u3068\u7b2c\u4e00\u539f\u7406MD\u306e\u4f75\u7528\u3082\u53ef\u80fd<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u5bfe\u5fdc\uff08MLIP\u5b66\u7fd2\u7528\u306eDFT\u30c7\u30fc\u30bf\u4f5c\u6210\u3001\u4e00\u90e8MLIP\u306e\u7d44\u307f\u8fbc\u307f\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/siesta-project.org\/siesta\/\" target=\"_blank\" rel=\"nofollow noopener\">SIESTA<\/a><\/td>\n      <td>\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762\u3001\u30ca\u30ce\u69cb\u9020\u3001\u5206\u5b50\u7cfb<\/td>\n      <td>\u30fb\u6bd4\u8f03\u7684\u5927\u898f\u6a21\u306a\u7cfb\u306b\u4f7f\u7528\u3055\u308c\u308b<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc\uff08MLIP\u5b66\u7fd2\u7528\u306eDFT\u30c7\u30fc\u30bf\u4f5c\u6210\u306b\u5229\u7528\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.openmx-square.org\/\" target=\"_blank\" rel=\"nofollow noopener\">OpenMX<\/a><\/td>\n      <td>\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762\u3001\u30ca\u30ce\u69cb\u9020<\/td>\n      <td>\u30fb\u6771\u4eac\u5927\u5b66\u306e\u7814\u7a76\u30b0\u30eb\u30fc\u30d7\u3092\u4e2d\u5fc3\u306b\u958b\u767a\u3055\u308c\u305f\u56fd\u7523\u30bd\u30d5\u30c8<br>\u30fb\u30ca\u30ce\u69cb\u9020\u3084\u6bd4\u8f03\u7684\u5927\u898f\u6a21\u306a\u7cfb\u306b\u4f7f\u7528\u3055\u308c\u308b<\/td>\n      <td>\u306a\u3057\uff08\u30b3\u30de\u30f3\u30c9\u30e9\u30a4\u30f3\u4e2d\u5fc3\uff09<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc\uff08MLIP\u5b66\u7fd2\u7528\u306eDFT\u30c7\u30fc\u30bf\u4f5c\u6210\u306b\u5229\u7528\u53ef\u80fd\uff09<\/td>\n      <td>\u7121\u511f\uff08\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\uff09<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.3ds.com\/products\/biovia\/materials-studio\" target=\"_blank\" rel=\"nofollow noopener\">Materials Studio<\/a><\/td>\n      <td>\u53e4\u5178MD\u3001\u7b2c\u4e00\u539f\u7406MD<\/td>\n      <td>\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc\u3001\u7121\u6a5f\u30fb\u91d1\u5c5e\u3001\u8868\u9762\u30fb\u754c\u9762<\/td>\n      <td>\u30fbGUI\u3067\u69cb\u9020\u4f5c\u6210\u304b\u3089\u8a08\u7b97\u3001\u89e3\u6790\u307e\u3067\u5b9f\u65bd\u3057\u3084\u3059\u3044\u5546\u7528\u306e\u7d71\u5408\u74b0\u5883<br>\u30fb\u53e4\u5178MD\u3084\u7b2c\u4e00\u539f\u7406MD\u306a\u3069\u3001\u8907\u6570\u306e\u8a08\u7b97\u624b\u6cd5\u306b\u5bfe\u5fdc<\/td>\n      <td>\u3042\u308a<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc<\/td>\n      <td>\u6709\u511f<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.jsol-cae.com\/en\/products\/j-octa\/index.html\" target=\"_blank\" rel=\"nofollow noopener\">J-OCTA<\/a><\/td>\n      <td>\u53e4\u5178MD\u3001\u7c97\u8996\u5316MD\uff08\u8907\u6570\u539f\u5b50\u3092\u307e\u3068\u3081\u3066\u6271\u3046\u624b\u6cd5\uff09<\/td>\n      <td>\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc\u3001\u8907\u5408\u6750\u6599<\/td>\n      <td>\u30fbGUI\u3067\u69cb\u9020\u4f5c\u6210\u304b\u3089\u8a08\u7b97\u3001\u89e3\u6790\u307e\u3067\u5b9f\u65bd\u3057\u3084\u3059\u3044\u5546\u7528\u306e\u7d71\u5408\u74b0\u5883<br>\u30fb\u7c97\u8996\u5316MD\u3092\u7528\u3044\u305f\u9ad8\u5206\u5b50\u30fb\u30bd\u30d5\u30c8\u30de\u30bf\u30fc\u306e\u89e3\u6790\u306b\u5f37\u3044<\/td>\n      <td>\u3042\u308a<\/td>\n      <td>\u4e00\u90e8\u5bfe\u5fdc\uff08ASAP\uff08Atomistic Simulation Advanced Platform\uff09\u3068\u306e\u9023\u643a\u306b\u3088\u308a\u5bfe\u5fdc\uff09<\/td>\n      <td>\u6709\u511f<\/td>\n    <\/tr>\n    <tr>\n      <td><a href=\"https:\/\/www.schrodinger.com\/platform\/products\/desmond\/\" target=\"_blank\" rel=\"nofollow noopener\">Desmond<\/a><\/td>\n      <td>\u53e4\u5178MD<\/td>\n      <td>\u751f\u4f53\u5206\u5b50\uff08\u5275\u85ac\u7528\u9014\uff09<\/td>\n      <td>\u30fbGPU\u3092\u6d3b\u7528\u3057\u305f\u9ad8\u901f\u8a08\u7b97\u306b\u5f37\u3044<br>\u30fb\u30bf\u30f3\u30d1\u30af\u8cea\u2013\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u306a\u3069\u306e\u751f\u4f53\u5206\u5b50MD\u3067\u3088\u304f\u7528\u3044\u3089\u308c\u308b<\/td>\n      <td>\u3042\u308a\uff08\u958b\u767a\u5143\u304c\u63d0\u4f9b\u3059\u308bGUI\u7d71\u5408\u74b0\u5883\u300cMaestro\u300d\u3092\u5229\u7528\uff09<\/td>\n      <td>\u72ec\u81eaMLIP\uff08MPNICE\uff09\u306b\u5bfe\u5fdc<\/td>\n      <td>\u6709\u511f<\/td>\n    <\/tr>\n  <\/tbody>\n<\/table>\n<\/div>\n\n\n\n<h3 class=\"wp-block-heading\">\u30fb\u300c\u62e1\u5f35\u6027\u300d\u306b\u3064\u3044\u3066<\/h3>\n\n\n\n<p>\u53e4\u5178MD\u30bd\u30d5\u30c8\u306e\u4e2d\u3067\u306f\u3001LAMMPS\u3068OpenMM\u304c\u65b0\u3057\u3044\u529b\u5834\u3084\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u958b\u767a\u306b\u7279\u306b\u9069\u3057\u3066\u3044\u307e\u3059\u3002LAMMPS\u306f\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\uff08C++\uff09\u306b\u3088\u308b\u6a5f\u80fd\u8ffd\u52a0\u304c\u3057\u3084\u3059\u304f\u3001OpenMM\u306f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u5b9a\u7fa9\u3059\u308c\u3070\u529b\u3092\u81ea\u52d5\u3067\u8a08\u7b97\u3059\u308b\u4ed5\u7d44\u307f\u3092\u5099\u3048\u3066\u3044\u307e\u3059\u3002\u3044\u305a\u308c\u306e\u30bd\u30d5\u30c8\u3082\u3001\u65b0\u3057\u3044\u529b\u5834\u3084\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u3044\u3061\u65e9\u304f\u8a66\u3057\u305f\u3044\u7814\u7a76\u8005\u306b\u5e83\u304f\u5229\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u7b2c\u4e00\u539f\u7406MD\u30bd\u30d5\u30c8\u3067\u306f\u3001Quantum ESPRESSO\u306f\u5404\u7a2e\u6a5f\u80fd\u3092\u30e2\u30b8\u30e5\u30fc\u30eb\u3068\u3057\u3066\u8ffd\u52a0\u3057\u3084\u3059\u3044\u8a2d\u8a08\u306e\u305f\u3081\u3001\u30b3\u30df\u30e5\u30cb\u30c6\u30a3\u306b\u3088\u308b\u958b\u767a\u30fb\u6a5f\u80fd\u8ffd\u52a0\u304c\u6d3b\u767a\u3067\u3059\u3002VASP\u306f\u30bd\u30d5\u30c8\u672c\u4f53\u3068\u7d44\u307f\u5408\u308f\u305b\u3089\u308c\u308b\u5916\u90e8\u30c4\u30fc\u30eb\u3084\u30d7\u30e9\u30b0\u30a4\u30f3\u304c\u8c4a\u5bcc\u3067\u3059\u304c\u3001\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u3067\u306f\u306a\u3044\u305f\u3081\u30bd\u30d5\u30c8\u672c\u4f53\u306e\u6539\u5909\u306b\u306f\u5236\u7d04\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u30fb\u300cMLIP\u5bfe\u5fdc\u72b6\u6cc1\u300d\u306b\u3064\u3044\u3066<\/h3>\n\n\n\n<p>MD\u306e\u5b9f\u884c\u74b0\u5883\u3068\u3057\u3066\u306f\u3001<a href=\"https:\/\/ase-lib.org\/\" rel=\"nofollow noopener\" target=\"_blank\">ASE\uff08Atomic Simulation Environment\uff09<\/a>\u3068\u3088\u3070\u308c\u308bPython\u30d9\u30fc\u30b9\u306e\u30d5\u30ec\u30fc\u30e0\u30ef\u30fc\u30af\u3092\u5171\u901a\u306e\u30a4\u30f3\u30bf\u30fc\u30d5\u30a7\u30fc\u30b9\u3068\u3057\u3066\u4f7f\u3044\u3001\u3055\u307e\u3056\u307e\u306aMLIP\u3092\u624b\u8efd\u306b\u3088\u3073\u51fa\u3057\u3066MD\u3092\u5b9f\u884c\u3059\u308b\u65b9\u6cd5\u304c\u5e83\u304f\u666e\u53ca\u3057\u3066\u3044\u307e\u3059\u3002\u4e00\u65b9\u3001LAMMPS\u3084OpenMM\u306fMLIP\u3092\u30bd\u30d5\u30c8\u5185\u90e8\u306b\u76f4\u63a5\u7d44\u307f\u8fbc\u3080\u4ed5\u7d44\u307f\u3082\u6574\u5099\u3057\u3066\u304a\u308a\u3001ASE\u3092\u4ecb\u3055\u305a\u306bMLIP-MD\u3092\u5b9f\u884c\u3059\u308b\u3053\u3068\u3082\u53ef\u80fd\u3067\u3059\u3002\u307e\u305f\u3001GROMACS\u306a\u3069\u3082\u3001\u3053\u3046\u3057\u305fMLIP\u306e\u7d44\u307f\u8fbc\u307f\u306b\u5bfe\u5fdc\u3057\u3064\u3064\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u96fb\u5b50\u69cb\u9020\u8a08\u7b97\u30fb\u7b2c\u4e00\u539f\u7406MD\u304c\u53ef\u80fd\u306a\u30bd\u30d5\u30c8\u3067\u3042\u308bVASP\u306fMLIP\u3092\u5185\u8535\u3057\u3066\u304a\u308a\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u4e2d\u306b\u305d\u306e\u5834\u3067MLIP\u3092\u5b66\u7fd2\u30fb\u66f4\u65b0\u3057\u306a\u304c\u3089MD\u3092\u5b9f\u884c\u3067\u304d\u307e\u3059\u3002Quantum ESPRESSO\u3001SIESTA\u3001OpenMX\u306a\u3069\u306f\u3001\u5916\u90e8\u30c4\u30fc\u30eb\u3092\u4ecb\u3057\u3066\u81ea\u30bd\u30d5\u30c8\u306eDFT\u30c7\u30fc\u30bf\u3092\u5143\u306bMLIP\u3092\u5b66\u7fd2\u3055\u305b\u308b\u3053\u3068\u304c\u53ef\u80fd\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u5e45\u5e83\u3044\u5bfe\u8c61\u7cfb\u3067MLIP-MD\u3092\u624b\u8efd\u306b\u5b9f\u884c\u3067\u304d\u308b\u539f\u5b50\u30ec\u30d9\u30eb\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u300cMatlantis\u300d<\/h2>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u898b\u3066\u304d\u305f\u3088\u3046\u306b\u3001MLIP\u306fMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u7cbe\u5ea6\u3068\u901f\u5ea6\u306e\u4e21\u7acb\u3092\u76ee\u6307\u3059\u6280\u8853\u3068\u3057\u3066\u8fd1\u5e74\u6ce8\u76ee\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3057\u304b\u3057\u3001\u5f93\u6765\u306eMLIP-MD\u306b\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8ab2\u984c\u3082\u5b58\u5728\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u5bfe\u8c61\u7cfb\u3054\u3068\u306b\u5c02\u7528\u306eMLIP\u3092\u7528\u610f\u3057\u306a\u3051\u308c\u3070\u306a\u3089\u306a\u3044\u5834\u5408\u304c\u591a\u3044<\/strong><\/li>\n\n\n\n<li><strong>MLIP\u306e\u5b66\u7fd2\u306b\u5fc5\u8981\u306a\u5927\u91cf\u306eDFT\u30c7\u30fc\u30bf\u3092\u81ea\u5206\u305f\u3061\u3067\u6e96\u5099\u3059\u308b\u5fc5\u8981\u304c\u3042\u308b<\/strong><\/li>\n\n\n\n<li><strong>MLIP\u3092\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u30bd\u30d5\u30c8\u3084\u53e4\u5178MD\u30bd\u30d5\u30c8\u3068\u9023\u643a\u3055\u305b\u308b\u305f\u3081\u306e\u30ef\u30fc\u30af\u30d5\u30ed\u30fc\u69cb\u7bc9\u306b\u3001IT\u3084\u8a08\u7b97\u5316\u5b66\u306e\u5c02\u9580\u77e5\u8b58\u3068\u30ea\u30bd\u30fc\u30b9\u304c\u5fc5\u8981\u3068\u306a\u308b<\/strong><\/li>\n<\/ul>\n\n\n\n<p>\u3053\u3046\u3057\u305f\u8ab2\u984c\u3092\u89e3\u6c7a\u3059\u308b\u65b0\u3057\u3044\u30a2\u30d7\u30ed\u30fc\u30c1\u3068\u3057\u3066\u6ce8\u76ee\u3055\u308c\u3066\u3044\u308b\u306e\u304c\u3001\u5f0a\u793e\u304c\u63d0\u4f9b\u3059\u308b\u300c<a href=\"https:\/\/matlantis.com\/ja\/\">Matlantis<\/a>\u300d\u3067\u3059\u3002<\/p>\n\n\n\n<p>Matlantis\u306f\u3001\u89e6\u5a92\u30fb\u96fb\u6c60\u30fb\u534a\u5c0e\u4f53\u30fb\u9ad8\u5206\u5b50\u30fb\u5408\u91d1\u306a\u3069\u306e\u5e45\u5e83\u3044\u6750\u6599\u7cfb\u306b\u5bfe\u5fdc\u3067\u304d\u308b\u6c4e\u7528MLIP\u300c<a href=\"https:\/\/matlantis.com\/ja\/product\/about-pfp\/\">Matlantis PFP<\/a>\u300d\u3092\u5185\u8535\u3057\u305f\u3001\u30af\u30e9\u30a6\u30c9\u578b\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u74b0\u5883\u3067\u3059\u3002\u30e6\u30fc\u30b6\u30fc\u81ea\u8eab\u304c\u5bfe\u8c61\u7cfb\u3054\u3068\u306b\u5c02\u7528\u306eMLIP\u3092\u7528\u610f\u3059\u308b\u5fc5\u8981\u304c\u306a\u304f\u3001\u76ee\u7684\u306e\u6750\u6599\u7cfb\u3067MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u59cb\u3081\u3084\u3059\u3044\u70b9\u304c\u7279\u5fb4\u3067\u3059\u3002DFT\u30c7\u30fc\u30bf\u306e\u6e96\u5099\u3084MLIP\u306e\u5b66\u7fd2\u3001\u4ed6\u30bd\u30d5\u30c8\u3068\u306e\u9023\u643a\u3068\u3044\u3063\u305f\u5de5\u7a0b\u3082\u4e0d\u8981\u3067\u3001MLIP-MD\u3092\u958b\u59cb\u3059\u308b\u307e\u3067\u306e\u30ef\u30fc\u30af\u30d5\u30ed\u30fc\u3092\u5927\u5e45\u306b\u7c21\u7565\u5316\u3067\u304d\u307e\u3059\u3002MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u81ea\u4f53\u306f\u3001ASE\u3084LAMMPS\u3068\u3044\u3063\u305f\u5e83\u304f\u4f7f\u308f\u308c\u3066\u3044\u308bMD\u30d5\u30ec\u30fc\u30e0\u30ef\u30fc\u30af\u304b\u3089PFP\u3092\u3088\u3073\u51fa\u3059\u304b\u305f\u3061\u3067\u5b9f\u884c\u3067\u304d\u308b\u305f\u3081\u3001\u3053\u308c\u3089\u306e\u65e2\u5b58\u30c4\u30fc\u30eb\u306b\u6163\u308c\u305f\u30e6\u30fc\u30b6\u30fc\u304c\u305d\u306e\u307e\u307e\u79fb\u884c\u3057\u3084\u3059\u3044\u70b9\u3082\u30e1\u30ea\u30c3\u30c8\u3067\u3059\u3002\u3055\u3089\u306b\u3001\u8a08\u7b97\u306f\u30af\u30e9\u30a6\u30c9\u74b0\u5883\u3067\u5b8c\u7d50\u3059\u308b\u305f\u3081\u3001\u5c02\u7528\u306e\u8a08\u7b97\u8a2d\u5099\u306a\u3057\u306b\u30d6\u30e9\u30a6\u30b6\u304b\u3089\u5229\u7528\u3067\u304d\u307e\u3059\u3002\u307e\u305f2026\u5e745\u6708\u306b\u306f\u3001Claude Code\u3084Codex\u306a\u3069\u306e\u30b3\u30fc\u30c7\u30a3\u30f3\u30b0\u30a8\u30fc\u30b8\u30a7\u30f3\u30c8\u3068Matlantis\u3092\u9023\u643a\u3055\u305b\u308b\u6a5f\u80fd\u3082\u8ffd\u52a0\u3055\u308c\u3001\u81ea\u7136\u8a00\u8a9e\u306e\u6307\u793a\u304b\u3089Matlantis\u4e0a\u3067\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30b3\u30fc\u30c9\u3092\u81ea\u52d5\u751f\u6210\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3057\u305f\uff08<a href=\"https:\/\/matlantis.com\/ja\/news\/release-260527\/\">\u30d7\u30ec\u30b9\u30ea\u30ea\u30fc\u30b9<\/a>\uff09\u3002<\/p>\n\n\n\n<p>Matlantis\u306b\u3064\u3044\u3066\u304f\u308f\u3057\u304f\u77e5\u308a\u305f\u3044\u65b9\u306f\u3001\u305c\u3072\u4ee5\u4e0b\u3082\u3054\u89a7\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>Matlantis\u306e\u5177\u4f53\u7684\u306a\u6d3b\u7528\u65b9\u6cd5\u3084\u5c0e\u5165\u52b9\u679c\u3092\u77e5\u308a\u305f\u3044\u65b9\uff1a<\/strong><a href=\"https:\/\/matlantis.com\/ja\/case-study\/\"><strong>\u304a\u5ba2\u69d8\u4e8b\u4f8b\u30da\u30fc\u30b8<\/strong><\/a><\/li>\n\n\n\n<li><strong>Matlantis\u306e\u6982\u8981\u3084\u7279\u5fb4\u306a\u3069\u3092\u77e5\u308a\u305f\u3044\u65b9\uff1a<\/strong><a href=\"https:\/\/matlantis.com\/ja\/request-info\/\"><strong>\u88fd\u54c1\u8cc7\u6599\u306e\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u30da\u30fc\u30b8<\/strong><\/a><\/li>\n<\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">\u307e\u3068\u3081<\/h2>\n\n\n\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3001\u6750\u6599\u958b\u767a\u306b\u304a\u3051\u308bMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u306e\u9078\u3073\u65b9\u306b\u3064\u3044\u3066\u3001\u30bd\u30d5\u30c8\u9078\u5b9a\u306e\u524d\u306b\u62bc\u3055\u3048\u3066\u304a\u304d\u305f\u3044\u57fa\u790e\u77e5\u8b58\u3001\u9078\u5b9a\u6642\u306b\u898b\u308b\u3079\u304d6\u3064\u306e\u30dd\u30a4\u30f3\u30c8\u3001\u4ee3\u8868\u7684\u306a14\u7a2e\u985e\u306e\u30bd\u30d5\u30c8\u306e\u7279\u5fb4\u306b\u3064\u3044\u3066\u89e3\u8aac\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u3092\u9078\u3076\u969b\u306f\u3001\u300c\u6709\u540d\u306a\u30bd\u30d5\u30c8\u300d\u3067\u306f\u306a\u304f\u3001\u81ea\u5206\u306e\u7814\u7a76\u30c6\u30fc\u30de\uff08\u6750\u6599\u7cfb\u30fb\u73fe\u8c61\uff09\u3084\u5fc5\u8981\u306a\u30b9\u30b1\u30fc\u30eb\u3001\u5c0e\u5165\u30fb\u904b\u7528\u74b0\u5883\u306b\u5408\u3063\u305f\u30bd\u30d5\u30c8\u3092\u9078\u3076\u3053\u3068\u304c\u5927\u5207\u3067\u3059\u3002\u672c\u8a18\u4e8b\u3067\u7d39\u4ecb\u3057\u305f\u30bd\u30d5\u30c8\u306e\u9078\u5b9a\u30dd\u30a4\u30f3\u30c8\u3084\u6bd4\u8f03\u8868\u3092\u3001\u305c\u3072\u30bd\u30d5\u30c8\u9078\u3073\u306e\u53c2\u8003\u306b\u3057\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><strong>\u3010\u53c2\u8003\u6587\u732e\u3011<\/strong><\/h3>\n\n\n\n<p>[1] Matlantis\u30d6\u30ed\u30b0\u300c\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u5165\u9580\u300d: <a href=\"https:\/\/matlantis.com\/ja\/resources\/blog\/md-intro\/\">https:\/\/matlantis.com\/ja\/resources\/blog\/md-intro\/<\/a><\/p>\n\n\n\n<p>[2] <a href=\"https:\/\/doi.org\/10.1021\/acs.chemrev.5b00744\" rel=\"nofollow noopener\" target=\"_blank\">G. C. Sosso et al., &#8220;Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations&#8221; Chem. Rev. (2016).<\/a><\/p>\n\n\n\n<p>[3] <a href=\"https:\/\/doi.org\/10.1073\/pnas.0500193102\" rel=\"nofollow noopener\" target=\"_blank\">M. E. Tuckerman, &#8220;Ab initio molecular dynamics: Concepts, recent developments, and future trends&#8221; PNAS (2005).<\/a><\/p>\n\n\n\n<p>[4] <a href=\"https:\/\/doi.org\/10.1016\/j.cossms.2025.101214\" rel=\"nofollow noopener\" target=\"_blank\">R. Jacobs et al., &#8220;A practical guide to machine learning interatomic potentials \u2013 Status and future&#8221; Curr. Opin. Solid State Mater. Sci. (2025).<\/a><\/p>\n","protected":false},"featured_media":7172,"template":"","blog_tag":[116,118],"class_list":["post-7169","pfnblog","type-pfnblog","status-publish","has-post-thumbnail","hentry","blog_tag-md","blog_tag-explainer"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog\/7169","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/pfnblog"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/7172"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=7169"}],"wp:term":[{"taxonomy":"blog_tag","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/blog_tag?post=7169"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}