{"id":4388,"date":"2025-06-11T16:36:13","date_gmt":"2025-06-11T07:36:13","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=product&#038;p=4388"},"modified":"2025-07-17T15:11:31","modified_gmt":"2025-07-17T06:11:31","slug":"restscan-reactionstring","status":"publish","type":"product","link":"https:\/\/matlantis.com\/ja\/product\/restscan-reactionstring\/","title":{"rendered":"ReactionString\u30fbRestScan"},"content":{"rendered":"\n<div class=\"wp-block-group is-horizontal is-content-justification-center is-layout-flex wp-container-core-group-is-layout-4f6f85ca wp-block-group-is-layout-flex\">\n<p><a href=\"#section-01\">ReactionString<\/a><\/p>\n\n\n\n<p><a href=\"#section-02\">RestScan<\/a><\/p>\n\n\n\n<p><\/p>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-01\">ReactionString<\/h2>\n\n\n\n<p>ReactionString \u306f NEB, Dimer, Climbing NEB \u3068\u4f3c\u305f\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u3067\u3059\u3002\u3053\u306e\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u306f\u53cd\u5fdc\u7d4c\u8def\u4e0a\u306e\u8907\u6570\u306e\u69cb\u9020\uff08\u30a4\u30e1\u30fc\u30b8\uff09\u306e\u6570\u304c\u81ea\u52d5\u3067\u8abf\u6574\u3055\u308c\u3001\u9077\u79fb\u72b6\u614b\uff08Transition State, TS\uff09\u4ed8\u8fd1\u306e\u30a4\u30e1\u30fc\u30b8\u6570\u304c\u7d30\u304b\u304f\u751f\u6210\u3055\u308c\u308b\u305f\u3081\u3001TS\u306e\u7cbe\u5ea6\u304cDimer\u6cd5\u306b\u8fd1\u304f\u3001NEB\u3088\u308a\u3082\u6b63\u78ba\u306b\u6c42\u3081\u3089\u308c\u307e\u3059\u3002\u5c40\u6240\u6700\u5c0f\u70b9\uff08local minima\uff09 \u304c\u8907\u6570\u3042\u3063\u3066\u3082\u554f\u984c\u306a\u304f\u52d5\u304d\u3001\u53cd\u5fdc\u7d4c\u8def\u3068TS\u3092\u540c\u6642\u306b\u6700\u9069\u5316\u3059\u308b\u305f\u3081\u3001IRC\uff08Intrinsic Reaction Coordinate\uff09\u3067\u601d\u308f\u306c\u69cb\u9020\u306b\u8fbf\u308a\u7740\u3044\u3066\u3057\u307e\u3046\u3068\u3044\u3063\u305f\u5931\u6557\u3092\u3057\u306a\u3044\u3068\u3044\u3046\u7279\u9577\u3082\u3042\u308a\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u7279\u9577\u306b\u3088\u308a\u3001\u59cb\u72b6\u614b\u3068\u7d42\u72b6\u614b\u306e\u9593\u306bTS\u304c2\u3064\u3042\u308b\u3088\u3046\u306a\u8907\u96d1\u306a\u53cd\u5fdc\u5ea7\u6a19\u3092\u63a2\u7d22\u3067\u304d\u307e\u3059\uff08\u4e0b\u56f3\uff09\u3002\u77ed\u6240\u3068\u3057\u3066NEB\u3088\u308a\u9577\u3044\u8a08\u7b97\u6642\u9593\u3092\u8981\u3059\u5834\u5408\u304c\u3042\u308a\u307e\u3059\uff08\u8a08\u7b97\u6642\u9593\u3067\u9014\u4e2d\u4e2d\u65ad\u3059\u308b\u30aa\u30d7\u30b7\u30e7\u30f3\u306a\u3069\u3092\u7528\u610f\u3057\u3066\u3044\u307e\u3059\uff09\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"640\" height=\"480\" src=\"http:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/reaction-string.png\" alt=\"\" class=\"wp-image-4389\" style=\"width:644px;height:auto\"\/><figcaption class=\"wp-element-caption\">ReactionString\u3067\u63a2\u7d22\u53ef\u80fd\u306a\u8907\u96d1\u306a\u53cd\u5fdc\u5ea7\u6a19\u306e\u30a4\u30e1\u30fc\u30b8<\/figcaption><\/figure>\n\n\n\n<p>\u4ee5\u4e0b\u306f\u30d1\u30e9\u30b8\u30a6\u30e0\uff08Pd\uff09\u89e6\u5a92\u4e0a\u306e\u30e1\u30bf\u30af\u30ea\u30eb\u9178\u30e1\u30c1\u30eb\uff08MMA\uff09\u5408\u6210\u306e\u4f8b\u3067\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"770\" src=\"http:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/mma-1024x770.png\" alt=\"\" class=\"wp-image-4392\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-02\">RestScan<\/h2>\n\n\n\n<p>RestScan\u306frestraint scan \u306e\u7565\u3067\u3059\u3002\u5ea7\u6a19\uff08geometry\uff09\u306e\u4e00\u90e8\u3092\u62d8\u675f\u3057\u3066\u3001\u8a2d\u5b9a\u3057\u305f\u6761\u4ef6\uff08\u4e0d\u7b49\u53f7\u306e\u6761\u4ef6\u5f0f\u3092\u542b\u3080\uff09\u3092\u6e80\u305f\u3059\u307e\u3067\u9023\u7d9a\u7684\u306b\u5909\u5316\u3055\u305b\u307e\u3059\u3002\u53cd\u5fdc\u5ea7\u6a19\u306b\u95a2\u3059\u308b\u77e5\u8b58\u304c\u66d6\u6627\u3067\u3082\u9010\u6b21\u7684\u306a\u51e6\u7406\u304c\u53ef\u80fd\u3067\u3059\u3002ReactionString \u3084 NEB \u306a\u3069\u306e\u53cd\u5fdc\u7d4c\u8def\u63a2\u7d22\u3067\u5fc5\u8981\u3068\u306a\u308b\u3001\u59cb\u72b6\u614b\u3084\u7d42\u72b6\u614b\u69cb\u9020\u4f5c\u6210\u306e\u624b\u52a9\u3051\u3092\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4ee5\u4e0b\u306e\u4f8b\u3067\u306f\u3001\u30e1\u30bf\u30f3\u3092C-C\u7d50\u5408\u3092\u8ef8\u306b360\u5ea6\u56de\u8ee2\u3055\u305b\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5c71\u3092\u8d85\u3048\u305f\u3089\u7d42\u4e86\u3059\u308b\u3088\u3046\u306b\u8a2d\u5b9a\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"669\" src=\"http:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/methane-1024x669.png\" alt=\"\" class=\"wp-image-4391\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"786\" height=\"740\" src=\"http:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/restscan_methane.gif\" alt=\"\" class=\"wp-image-4390\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<p>\u53c2\u8003\u8cc7\u6599\uff1a<a href=\"https:\/\/speakerdeck.com\/pfn\/matlantis-user-conference-3-hayashi\" target=\"_blank\" rel=\"noreferrer noopener nofollow\">https:\/\/speakerdeck.com\/pfn\/matlantis-user-conference-3-hayashi<\/a><\/p>\n\n\n\n<p>\u624b\u6cd5\u306e\u8a73\u7d30\u306b\u3064\u3044\u3066\u306f\u73fe\u5728\u8ad6\u6587\u57f7\u7b46\u4e2d\u3067\u3059\u3002<\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"_acf_changed":false},"class_list":["post-4388","product","type-product","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product\/4388","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/product"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=4388"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}