{"id":1240,"date":"2020-10-29T15:38:52","date_gmt":"2020-10-29T07:38:52","guid":{"rendered":"http:\/\/ercis.ustb.edu.cn\/?p=1240"},"modified":"2020-10-29T15:38:52","modified_gmt":"2020-10-29T07:38:52","slug":"%e6%95%b0%e5%80%bc%e5%a0%86%e9%a1%b9%e7%9b%ae%e6%9d%90%e6%96%99%e4%b8%93%e4%b8%9a%e7%bb%84%e7%ac%ac11%e6%ac%a1%e4%be%8b%e4%bc%9a%e4%bc%9a%e8%ae%ae%e7%ba%aa%e8%a6%81","status":"publish","type":"post","link":"http:\/\/ercis.ustb.edu.cn\/?p=1240","title":{"rendered":"2020\u5e7410\u670829\u65e5\u6570\u503c\u5806\u9879\u76ee\u6750\u6599\u4e13\u4e1a\u7ec4\u7ec4\u4f1a"},"content":{"rendered":"

\u65f6\u95f4<\/strong>\uff1a2020\u5e7410\u670829\u65e5<\/p>\n

\u5730\u70b9<\/strong>\uff1a\u673a\u7535\u4fe1\u606f\u697c<\/p>\n

\u53c2\u4f1a\u4eba\u5458<\/strong>\uff1a\u50a8\u6839\u6df1\u3001\u9648\u4e39\u4e39\u3001\u4efb\u5e05\u3001\u767d\u9e64\u3001\u6731\u96e8\u6657\u3001\u9648\u6dfb\u7ffc\u3001\u6768\u7ecd\u96c4\u3001\u4f55\u8fdc\u6770\u3001\u674e\u6167\u662d\u3002<\/p>\n

\u4e3b\u6301\u4eba<\/strong>\uff1a\u50a8\u6839\u6df1\u3001\u9648\u4e39\u4e39<\/p>\n

\u6b63\u6587<\/strong>\uff1a<\/p>\n

\u4e00\u3001\u4f1a\u8bae\u4e3b\u8981\u5185\u5bb9<\/p>\n

    \n
  1. \u50a8\u6839\u6df1\u4ecb\u7ecd\u4e86KMC\u6a21\u62df\u7684\u57fa\u672c\u539f\u7406\uff0c\u7b80\u5355\u4ecb\u7ecd\u4e86KMC\u8ba1\u7b97\u4e2d\u8dc3\u8fc1\u901f\u7387\u548c\u65f6\u95f4\u589e\u91cf\u7684\u8ba1\u7b97\u65b9\u5f0f\uff1b\u7b80\u5355\u4ecb\u7ecd\u4e86\u8fc7\u6e21\u6001\u7406\u8bba\uff1b\u4ecb\u7ecd\u4e86KMC\u7684\u51e0\u79cd\u5b9e\u73b0\u65b9\u5f0f\u53ca\u5404\u81ea\u7279\u70b9\uff1b\u4ece\u8ba1\u7b97\u9700\u6c42\u4e0a\uff0c\u4ecb\u7ecd\u4e86MD\u5982\u4f55\u8fc7\u6e21\u5230KMC\u6a21\u62df\uff1b\u4ecb\u7ecd\u4e86OKMC\u548cAKMC\u4e24\u79cd\u65b9\u6cd5\u53ca\u5404\u81ea\u4f18\u7f3a\u70b9\uff1b<\/li>\n
  2. \u50a8\u6839\u6df1\u9488\u5bf9AKMC\u7684off-lattice\u65b9\u6cd5\u8fdb\u884c\u4ecb\u7ecd\uff0c\u5927\u5bb6\u5bf9\u4e8eoff-lattice\u7684KMC\u5b9e\u73b0\u8fdb\u884c\u4e86\u8ba8\u8bba\uff0c\u5e76\u5f62\u6210\u540e\u7eed\u5de5\u4f5c\u884c\u52a8\u9879\uff1b<\/li>\n
  3. \u9648\u4e39\u4e39\u4ecb\u7ecd\u4e86\u6750\u6599\u7ec43-5\u5e74\u7684\u5de5\u4f5c\u89c4\u5212\uff0c\u5305\u62ec\u6574\u4f53\u5de5\u4f5c\u89c4\u5212\uff0c\u5956\u9879\u89c4\u5212\uff0c\u6210\u679c\u89c4\u5212\uff0c\u6210\u5458\u5404\u9636\u6bb5\u5de5\u4f5c\u89c4\u5212\uff0c\u5927\u5bb6\u5728\u5de5\u4f5c\u89c4\u5212\u7684\u57fa\u7840\u4e0a\uff0c\u8be6\u7ec6\u786e\u8ba4\u4e86\u7b2c\u4e00\u9636\u6bb5\u7684\u76ee\u6807\u548c\u4efb\u52a1\uff1b<\/li>\n
  4. \u5bf9\u4e0a\u6b21\u4f1a\u8bae\u5236\u5b9a\u7684\u884c\u52a8\u9879\u8fdb\u884c\u4e86\u8ba8\u8bba\u3002<\/li>\n<\/ol>\n

    \u4e8c\u3001\u884c\u52a8\u9879<\/p>\n

    \u4e0a\u6b21\u4f1a\u8bae\u884c\u52a8\u9879\u5b8c\u6210\u60c5\u51b5\uff1a<\/p>\n

      \n
    1. \u7406\u6e05DeepMD\u4e2d\u9488\u5bf9MD\u6a21\u62df\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u4e0e\u8ba1\u7b97\u4f18\u5316\u7684\u5de5\u4f5c\u6d41\u7a0b\u3002<\/li>\n<\/ol>\n

      \u5bf9DeePMD\u4ee3\u7801\u7ed3\u6784\u3001\u5de5\u4f5c\u91cf\u8fdb\u884c\u4e86\u5206\u6790\uff0c\u4e0b\u4e00\u6b65\u5bf9\u4ee3\u7801\u5c55\u5f00\u89e3\u8bfb\uff1b<\/p>\n

        \n
      1. \u8c03\u7814\u56fd\u5185\u5916\u9488\u5bf9\u6a21\u62df\u5927\u6570\u636e\u7684\u76f8\u5173\u5de5\u4f5c\uff0c\u4ee5\u53ca\u589e\u52a0\u6750\u6599\u3001\u71c3\u6599\u7b49\u9650\u5b9a\u8bcd\u540e\u662f\u5426\u5177\u6709\u4e0d\u540c\u7684\u7279\u70b9\u4e0e\u5904\u7406\u65b9\u6cd5\uff1b<\/li>\n<\/ol>\n

        \u627e\u5230\u4e86\u56fd\u5916\u5bf9\u4e8e\u6a21\u62df\u5927\u6570\u636e\u76f8\u5173\u8bba\u8ff0\u7684\u6587\u732e\uff0c\u6587\u732e\u4e2d\u5bf9\u6a21\u62df\u5927\u6570\u636e\u7279\u70b9\u505a\u4e86\u5f52\u7eb3\uff083F\uff09,\u4e0b\u4e00\u6b65\u9700\u8981\u5bf9\u8fd9\u4e9b\u6587\u732e\u5185\u5bb9\u8fdb\u4e00\u6b65\u8c03\u7814\u548c\u603b\u7ed3<\/p>\n

          \n
        1. DeepMD-kit\u7684\u4ee3\u7801\u89e3\u8bfb\uff1a\u5148\u7814\u7a76\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u8bad\u7ec3\u90e8\u5206\u7684\u4ee3\u7801(python\u90e8\u5206)\u30021. \u5f85\u6709\u66f4\u6df1\u5165\u4e86\u89e3\u540e\uff0c\u786e\u5b9a\u5176\u65b9\u6cd5\u662f\u5426\u53ef\u7528\u4e8eMISA-MD \u7a0b\u5e8f\u4ee5\u53ca\u662f\u5426\u6709\u66f4\u6709\u7684\u65b9\u6848(\u5982\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u662f\u5426\u5fc5\u987b\u662f\u795e\u7ecf\u7f51\u7edc\uff1f\u9488\u5bf9MISA-MD\u7684\u672c\u8eab\u6570\u636e\u7ed3\u6784\u6765\u505a\uff0c\u662f\u5426\u6bd4\u57fa\u4e8elammps\u7684NeighborList\u6765\u505a\u66f4\u7b80\u5355\/\u66f4\u590d\u6742\uff0c\u6211\u4eec\u7684MD\u7a0b\u5e8f\u662f\u5426\u6709\u4f18\u52bf\u6216\u8005\u52a3\u52bf\uff1f)\u30022. \u8bc4\u4f30\u5176\u52bf\u51fd\u6570\u8ba1\u7b97\u590d\u6742\u6027\uff0c\u76f8\u5bf9\u4e8e\u4f20\u7edf\u52bf\u51fd\u6570\u589e\u52a0\u4e86\u591a\u5927\u7684\u8ba1\u7b97\u91cf\uff0c\u5982\u4f55\u4f18\u5316\u6216\u8005\u6709\u65e0\u6548\u7387\u66f4\u9ad8\u7684\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff1f<\/li>\n<\/ol>\n

          \u6b64\u884c\u52a8\u9879\u5728\u4ee3\u7801\u89e3\u8bfb\u5de5\u4f5c\u8fdb\u884c\u5230\u4e00\u5b9a\u7a0b\u5ea6\u540e\u518d\u8fdb\u884c\u63a2\u8ba8\u3002<\/p>\n

          \u672c\u6b21\u4f1a\u8bae\u5f62\u6210\u884c\u52a8\u9879\uff1a<\/p>\n

            \n
          1. \u6df1\u5165\u7814\u7a76off-lattice\u5177\u4f53\u7b97\u6cd5\uff0c\u5bf9\u5176\u4e2d\u978d\u70b9\u641c\u7d22\u7b97\u6cd5\u7684\u8ba1\u7b97\u8fc7\u7a0b\u8fdb\u884c\u8be6\u7ec6\u7814\u7a76\uff0c\u8bc4\u4f30\u5176\u5b9e\u73b0\u96be\u5ea6\u548c\u5de5\u4f5c\u91cf\uff1b<\/li>\n
          2. \u67e5\u627e\u662f\u5426\u6709off-lattice\u7684\u5f00\u6e90KMC\u8f6f\u4ef6\uff0c\u8fdb\u884c\u8f6f\u4ef6\u7684\u89e3\u8bfb\u3002<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

            \u65f6\u95f4\uff1a2020\u5e7410\u670829\u65e5 \u5730\u70b9\uff1a\u673a\u7535\u4fe1\u606f\u697c \u53c2\u4f1a\u4eba\u5458\uff1a\u50a8\u6839\u6df1\u3001\u9648\u4e39\u4e39\u3001\u4efb\u5e05\u3001\u767d\u9e64\u3001\u6731\u96e8\u6657\u3001\u9648\u6dfb\u7ffc\u3001\u6768\u7ecd\u96c4\u3001\u4f55\u8fdc\u6770\u3001\u674e\u6167\u662d\u3002 \u4e3b\u6301\u4eba\uff1a\u50a8\u6839\u6df1\u3001\u9648\u4e39\u4e39<\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"cybocfi_hide_featured_image":"","_links_to":"","_links_to_target":""},"categories":[13],"tags":[20],"_links":{"self":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/posts\/1240"}],"collection":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1240"}],"version-history":[{"count":0,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=\/wp\/v2\/posts\/1240\/revisions"}],"wp:attachment":[{"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1240"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1240"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/ercis.ustb.edu.cn\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1240"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}