{"id":5515,"date":"2025-02-01T14:44:31","date_gmt":"2025-02-01T06:44:31","guid":{"rendered":"https:\/\/www.edumails.cn\/?p=5515"},"modified":"2025-02-01T14:46:57","modified_gmt":"2025-02-01T06:46:57","slug":"charmmgui","status":"publish","type":"post","link":"https:\/\/www.edumails.cn\/en\/charmmgui.html","title":{"rendered":"CHARMM-GUI molecular dynamics website academic email free registration application tutorial"},"content":{"rendered":"

<\/p>\n

\u524d\u8a00\u4ecb\u7ecd<\/h1>\n

CHARMM-GUI\uff08https:\/\/www.charmm-gui.org\uff09\u662f\u4e00\u4e2a\u57fa\u4e8e\u7f51\u7edc\u7684\u514d\u8d39\u5e73\u53f0\uff0c\u4e13\u95e8\u4e3a\u5206\u5b50\u6a21\u62df\u7814\u7a76\u63d0\u4f9b\u5f3a\u5927\u7684\u5de5\u5177\u548c\u8d44\u6e90\u3002\u5b83\u7684\u540d\u5b57\u6765\u6e90\u4e8e\u201cCHARMM\u201d\uff08Chemistry\u00a0at HARvard Macromolecular Mechanics\uff09\uff0c\u8fd9\u662f\u4e00\u4e2a\u5e7f\u6cdb\u4f7f\u7528\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u3002CHARMM-GUI \u7684\u76ee\u6807\u662f\u5e2e\u52a9\u79d1\u5b66\u5bb6\u3001\u7814\u7a76\u4eba\u5458\u548c\u5b66\u751f\u66f4\u8f7b\u677e\u5730\u6784\u5efa\u548c\u6a21\u62df\u590d\u6742\u7684\u5206\u5b50\u7cfb\u7edf\uff0c\u7279\u522b\u662f\u751f\u7269\u5927\u5206\u5b50\uff0c\u6bd4\u5982\u86cb\u767d\u8d28\u3001\u8102\u8d28\u3001\u6838\u9178\u4ee5\u53ca\u5b83\u4eec\u7684\u590d\u5408\u7269\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd<\/strong><\/p>\n

CHARMM-GUI \u63d0\u4f9b\u4e86\u591a\u79cd\u6a21\u5757\uff0c\u6bcf\u4e2a\u6a21\u5757\u90fd\u9488\u5bf9\u4e0d\u540c\u7684\u7814\u7a76\u9700\u6c42\u3002\u4ee5\u4e0b\u662f\u4e00\u4e9b\u6838\u5fc3\u529f\u80fd\uff1a<\/p>\n

    \n
  1. \u5206\u5b50\u5efa\u6a21<\/strong>\uff1a\u7528\u6237\u53ef\u4ee5\u4ece\u5934\u5f00\u59cb\u6784\u5efa\u5206\u5b50\u7cfb\u7edf\uff0c\u6216\u8005\u4e0a\u4f20\u5df2\u6709\u7684\u5206\u5b50\u7ed3\u6784\uff08\u5982\u86cb\u767d\u8d28\u3001DNA\u3001RNA\u7b49\uff09\uff0c\u5e73\u53f0\u4f1a\u81ea\u52a8\u4f18\u5316\u7ed3\u6784\u5e76\u6dfb\u52a0\u7f3a\u5931\u7684\u539f\u5b50\u3002<\/li>\n
  2. \u819c\u7cfb\u7edf\u6784\u5efa<\/strong>\uff1a\u5bf9\u4e8e\u7814\u7a76\u7ec6\u80de\u819c\u6216\u8102\u8d28\u53cc\u5206\u5b50\u5c42\u7684\u79d1\u5b66\u5bb6\uff0cCHARMM-GUI \u63d0\u4f9b\u4e86\u4e13\u95e8\u7684\u5de5\u5177\u6765\u6784\u5efa\u590d\u6742\u7684\u819c\u7cfb\u7edf\uff0c\u5305\u62ec\u86cb\u767d\u8d28-\u819c\u590d\u5408\u7269\u3002<\/li>\n
  3. \u6eb6\u6db2\u7cfb\u7edf\u6784\u5efa<\/strong>\uff1a\u7528\u6237\u53ef\u4ee5\u6a21\u62df\u5206\u5b50\u5728\u6c34\u6eb6\u6db2\u6216\u5176\u4ed6\u6eb6\u5242\u4e2d\u7684\u884c\u4e3a\uff0c\u5e73\u53f0\u4f1a\u81ea\u52a8\u6dfb\u52a0\u6eb6\u5242\u5206\u5b50\u548c\u79bb\u5b50\u4ee5\u6a21\u62df\u771f\u5b9e\u73af\u5883\u3002<\/li>\n
  4. \u8f93\u5165\u6587\u4ef6\u751f\u6210<\/strong>\uff1aCHARMM-GUI \u53ef\u4ee5\u4e3a\u591a\u79cd\u5206\u5b50\u52a8\u529b\u5b66\u8f6f\u4ef6\uff08\u5982 CHARMM\u3001NAMD\u3001GROMACS\u3001AMBER \u7b49\uff09\u751f\u6210\u8f93\u5165\u6587\u4ef6\uff0c\u65b9\u4fbf\u7528\u6237\u76f4\u63a5\u8fd0\u884c\u6a21\u62df\u3002<\/li>\n
  5. \u6559\u7a0b\u548c\u6587\u6863<\/strong>\uff1a\u5e73\u53f0\u63d0\u4f9b\u4e86\u8be6\u7ec6\u7684\u6559\u7a0b\u548c\u6587\u6863\uff0c\u5e2e\u52a9\u65b0\u624b\u5feb\u901f\u4e0a\u624b\uff0c\u540c\u65f6\u4e5f\u4e3a\u9ad8\u7ea7\u7528\u6237\u63d0\u4f9b\u4e86\u6df1\u5165\u7684\u6280\u672f\u652f\u6301\u3002<\/li>\n<\/ol>\n

    \u4e3a\u4ec0\u4e48\u5b83\u91cd\u8981\uff1f<\/strong>\u5206\u5b50\u6a21\u62df\u662f\u7814\u7a76\u751f\u7269\u5206\u5b50\u7ed3\u6784\u548c\u529f\u80fd\u7684\u91cd\u8981\u5de5\u5177\uff0c\u4f46\u6784\u5efa\u6a21\u62df\u7cfb\u7edf\u901a\u5e38\u975e\u5e38\u590d\u6742\uff0c\u9700\u8981\u5927\u91cf\u7684\u65f6\u95f4\u548c\u4e13\u4e1a\u77e5\u8bc6\u3002CHARMM-GUI \u901a\u8fc7\u81ea\u52a8\u5316\u548c\u7528\u6237\u53cb\u597d\u7684\u754c\u9762\uff0c\u5927\u5927\u964d\u4f4e\u4e86\u8fd9\u4e00\u95e8\u69db\u3002\u65e0\u8bba\u662f\u7814\u7a76\u86cb\u767d\u8d28\u5982\u4f55\u4e0e\u836f\u7269\u76f8\u4e92\u4f5c\u7528\uff0c\u8fd8\u662f\u63a2\u7d22\u7ec6\u80de\u819c\u7684\u7269\u7406\u7279\u6027\uff0cCHARMM-GUI \u90fd\u80fd\u63d0\u4f9b\u5f3a\u5927\u7684\u652f\u6301\u3002<\/p>\n

    \u8c01\u5728\u4f7f\u7528\u5b83\uff1f<\/strong>CHARMM-GUI \u88ab\u5168\u7403\u7684\u751f\u7269\u7269\u7406\u5b66\u5bb6\u3001\u5316\u5b66\u5bb6\u3001\u836f\u7269\u7814\u53d1\u4eba\u5458\u4ee5\u53ca\u5b66\u751f\u5e7f\u6cdb\u4f7f\u7528\u3002\u5b83\u7684\u7528\u6237\u7fa4\u4f53\u5305\u62ec\u5b66\u672f\u7814\u7a76\u4eba\u5458\u548c\u5de5\u4e1a\u754c\u7684\u79d1\u5b66\u5bb6\uff0c\u7279\u522b\u662f\u5728\u836f\u7269\u8bbe\u8ba1\u3001\u7ed3\u6784\u751f\u7269\u5b66\u548c\u6750\u6599\u79d1\u5b66\u9886\u57df\u3002CHARMM-GUI \u662f\u4e00\u4e2a\u529f\u80fd\u5f3a\u5927\u4e14\u6613\u4e8e\u4f7f\u7528\u7684\u5de5\u5177\uff0c\u4e3a\u5206\u5b50\u6a21\u62df\u7814\u7a76\u63d0\u4f9b\u4e86\u6781\u5927\u7684\u4fbf\u5229\uff0c\u5e2e\u52a9\u79d1\u5b66\u5bb6\u4eec\u66f4\u9ad8\u6548\u5730\u63a2\u7d22\u5206\u5b50\u4e16\u754c\u7684\u5965\u79d8\u3002<\/p>\n

    \u5e73\u53f0\u6ce8\u518c<\/h1>\n

    \u6211\u4eec\u6253\u5f00\u6ce8\u518c\u5730\u5740\uff1ahttps:\/\/www.charmm-gui.org\/?doc=register\u00a0 \u5982\u4e0b\u56fe\u6240\u793a\uff1a\u6211\u4eec\u8981\u7528\u56fd\u5916edu\u90ae\u7bb1\uff0c\u4f18\u9009\u7f8e\u56fdedu\uff0c\u4e0d\u8981\u7528educn\u4f1a\u63d0\u793a\u4eba\u5de5\u5ba1\u6838\uff0c\u53ef\u80fd\u5927\u6982\u7387\u6536\u4e0d\u5230charmm-gui\u9a8c\u8bc1\u90ae\u4ef6\u3002<\/strong><\/p>\n

    <\/p>\n

    name\uff1a(First & last name. Example: Wonpil Im) \u59d3\u540d\uff1a\uff08\u59d3\u548c\u540d\u3002\u4f8b\u5982\uff1aWonpil Im\uff09<\/p>\n

    Affiliation (Current affiliation. Example: Lehigh University)\u00a0 \u6240\u5c5e\u673a\u6784\uff08\u5f53\u524d\u6240\u5c5e\u673a\u6784\u3002\u4f8b\u5982\uff1aLehigh University\uff09<\/p>\n

    E-Mail (Current affiliation email only. NO email from qq.com, 163.com, yahoo.com, gmail.com, etc)\u7535\u5b50\u90ae\u4ef6\uff08\u4ec5\u9650\u5f53\u524d\u6240\u5c5e\u673a\u6784\u7535\u5b50\u90ae\u4ef6\u3002\u7981\u6b62\u4f7f\u7528\u6765\u81ea qq.com\u3001163.com\u3001yahoo.com\u3001gmail.com \u7b49\u7684\u7535\u5b50\u90ae\u4ef6\uff09<\/p>\n

    \u6211\u4eec\u8f93\u5165\u70b9\u51fb\u63d0\u4ea4\u540e\uff0c\u5982\u4e0b\u56fe\u63d0\u793a\uff1a<\/p>\n

    <\/p>\n

    An email was just sent to you for your email address validation. If necessary, please check your JUNK or SPAM mailbox. If you did not receive our email, you typed an invalid or wrong email address. If you do not validate your email within 2 days, you need to do the registration from the beginning.<\/p>\n

    \u521a\u521a\u5411\u60a8\u53d1\u9001\u4e86\u4e00\u5c01\u7535\u5b50\u90ae\u4ef6\uff0c\u8981\u6c42\u60a8\u9a8c\u8bc1\u7535\u5b50\u90ae\u4ef6\u5730\u5740\u3002\u5982\u6709\u5fc5\u8981\uff0c\u8bf7\u68c0\u67e5\u60a8\u7684\u5783\u573e\u90ae\u4ef6\u6216\u5783\u573e\u90ae\u4ef6\u90ae\u7bb1\u3002\u5982\u679c\u60a8\u6ca1\u6709\u6536\u5230\u6211\u4eec\u7684\u7535\u5b50\u90ae\u4ef6\uff0c\u5219\u8bf4\u660e\u60a8\u8f93\u5165\u4e86\u65e0\u6548\u6216\u9519\u8bef\u7684\u7535\u5b50\u90ae\u4ef6\u5730\u5740\u3002\u5982\u679c\u60a8\u5728 2 \u5929\u5185\u672a\u9a8c\u8bc1\u60a8\u7684\u7535\u5b50\u90ae\u4ef6\uff0c\u5219\u9700\u8981\u4ece\u5934\u5f00\u59cb\u6ce8\u518c\u3002<\/p>\n

    \u6211\u4eec\u6253\u5f00edu\u90ae\u7bb1\u5c31\u6536\u5230\u6807\u9898\uff1a[CGUI email validation]<\/strong>\u7684\u90ae\u4ef6\u5982\u4e0b\u56fe\u6240\u793a\uff1a<\/p>\n

    Please click\u00a0here<\/a> to validate your email address. Alternatively, copy the following URL into your address bar:<\/p>\n

    https:\/\/www.charmm-gui.org\/?doc=register&do=exist&email=Tim.89128@xxx.edu&passcode=CxSUjhNiQXHR<\/a><\/p>\n

    <\/p>\n

    \u5931\u8d25\u6848\u4f8b<\/h1>\n

    \u5982\u679c\u6211\u4eec\u586b\u5199\u7684\u4e2a\u4eba\u4fe1\u606f\u4e0d\u7b26\u5408CHARMM-GUI\u8981\u6c42\uff0c\u6536\u5230\u7684\u90ae\u4ef6\u6807\u9898\u5c31\u662f [CGUI User declined]<\/strong><\/p>\n

    <\/p>\n

    Your request is declined due to one or more of the following reasons:\u60a8\u7684\u8bf7\u6c42\u56e0\u4ee5\u4e0b\u4e00\u4e2a\u6216\u591a\u4e2a\u539f\u56e0\u800c\u88ab\u62d2\u7edd\uff1a
    \n1. The name should be your full (first and last) name.1. \u59d3\u540d\u5e94\u4e3a\u60a8\u7684\u5168\u540d\uff08\u59d3\u548c\u540d\uff09\u3002
    \n2. Your email should be your affiliation email.2. \u60a8\u7684\u7535\u5b50\u90ae\u4ef6\u5e94\u4e3a\u60a8\u200b\u200b\u7684\u6240\u5c5e\u7535\u5b50\u90ae\u4ef6\u3002
    \n3. The affiliation name should be your affiliation name.3. \u6240\u5c5e\u540d\u79f0\u5e94\u4e3a\u60a8\u7684\u6240\u5c5e\u540d\u79f0\u3002
    \n4. Your affiliation does not belong to academic and governmental institutes.4. \u60a8\u7684\u6240\u5c5e\u673a\u6784\u4e0d\u5c5e\u4e8e\u5b66\u672f\u548c\u653f\u5e9c\u673a\u6784\u3002
    \nPlease request your account again with proper information, or get a proper license for commerical use.\u8bf7\u4f7f\u7528\u6b63\u786e\u7684\u4fe1\u606f\u518d\u6b21\u7533\u8bf7\u60a8\u7684\u5e10\u6237\uff0c\u6216\u83b7\u53d6\u9002\u5f53\u7684\u5546\u4e1a\u4f7f\u7528\u8bb8\u53ef\u3002
    \nThe CHARMM-GUI Development Team\u3002CHARMM-GUI \u5f00\u53d1\u56e2\u961f<\/p>\n

    \u6210\u529f\u6848\u4f8b<\/h1>\n

    \u5982\u679c\u6211\u4eec\u586b\u5199\u7684edu\u90ae\u7bb1\u548c\u4e2a\u4eba\u4fe1\u606f\u7b26\u5408\u8981\u6c42\uff0c\u90ae\u4ef6\u6807\u9898\u5c31\u662f[CGUI User approved]\u00a0<\/strong><\/p>\n

    <\/p>\n

    You can now access to the CHARMM-GUI Input Generator modules. Here is your account information:<\/p>\n

    \u60a8\u73b0\u5728\u53ef\u4ee5\u8bbf\u95ee CHARMM-GUI \u8f93\u5165\u751f\u6210\u5668\u6a21\u5757\u3002\u4ee5\u4e0b\u662f\u60a8\u7684\u5e10\u6237\u4fe1\u606f\uff1a<\/p>\n

    You can change your information after you login. We recommend that you change your password in ‘User Profile’ below ‘Logout’ as soon as possible.\u767b\u5f55\u540e\u60a8\u53ef\u4ee5\u66f4\u6539\u60a8\u7684\u4fe1\u606f\u3002\u6211\u4eec\u5efa\u8bae\u60a8\u5c3d\u5feb\u5728\u201c\u9000\u51fa\u201d\u4e0b\u7684\u201c\u7528\u6237\u8d44\u6599\u201d\u4e2d\u66f4\u6539\u5bc6\u7801\u3002<\/p>\n

    Here are several tips that can be very useful to resolve a lot of your CHARMM-GUI errors:
    \n(1) 99% CHARMM-GUI errors occur during PDB reading. Please check the following FAQ to resolve common errors:\u00a0    https:\/\/charmm-gui.org\/faq#pdb_errors<\/a>.
    \n(2) Regardless of using AMBER or CHARMM FF, the best video demos for Membrane Builder might be:
    \n    https:\/\/www.youtube.com\/watch?v=BUIAG1vHT9c&t=13s<\/a>\u00a0and\u00a0https:\/\/www.youtube.com\/watch?v=j-KmfDy3vxo&t=16s<\/a>.
    \n(3) Please check the following FAQs for proper ligand molecule reading and parameterization:
    \n    https:\/\/www.charmm-gui.org\/faq#reading_ligands<\/a>
    \n    https:\/\/www.charmm-gui.org\/faq#ligandrm_cgenff<\/a>
    \n(4) Your JOB IDs (less than a week old) are available in your User Profile. CHARMM-GUI only keeps your job(s) for a week.
    \n(5) To get an update and an important notice quickly, please follow CHARMM-GUI on Twitter (    https:\/\/twitter.com\/CharmmGui<\/a>) and YouTube (https:\/\/www.youtube.com\/channel\/UCtHN7aNAjDet_JKWPxSioLQ<\/a>).<\/p>\n

    Thank you!
    \nThe CHARMM-GUI Development Team<\/p>\n","protected":false},"excerpt":{"rendered":"

    \u524d\u8a00\u4ecb\u7ecd CHARMM-GUI\uff08https:\/\/www.charmm-gui.org\uff09\u662f\u4e00\u4e2a\u57fa\u4e8e\u7f51\u7edc\u7684\u514d\u8d39\u5e73\u53f0\uff0c\u4e13\u95e8\u4e3a\u5206\u5b50\u6a21\u62df\u7814\u7a76\u63d0\u4f9b\u5f3a\u5927\u7684\u5de5\u5177\u548c\u8d44\u6e90\u3002\u5b83\u7684\u540d\u5b57\u6765\u6e90\u4e8e\u201cCHARMM\u201d\uff08Chemistry\u00a0at HARvard Macromo…<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[2687],"tags":[2919,2917,2918,2913,2912,2914,2915,2916],"topic":[],"_links":{"self":[{"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/posts\/5515"}],"collection":[{"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/comments?post=5515"}],"version-history":[{"count":1,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/posts\/5515\/revisions"}],"predecessor-version":[{"id":5516,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/posts\/5515\/revisions\/5516"}],"wp:attachment":[{"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/media?parent=5515"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/categories?post=5515"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/tags?post=5515"},{"taxonomy":"topic","embeddable":true,"href":"https:\/\/www.edumails.cn\/en\/wp-json\/wp\/v2\/topic?post=5515"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}