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alanine-dipeptide-implicit.inpcrd 814 Bytes
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John Chodera (MSKCC)'s avatar
Fix alanine dipeptide example by including CRYST record in explicit; add...  
John Chodera (MSKCC) committed
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ACE
    22
   2.0000010   1.0000000  -0.0000013   2.0000010   2.0900000   0.0000001
   1.4862640   2.4538490   0.8898240   1.4862590   2.4538520  -0.8898200
   3.4274200   2.6407950  -0.0000030   4.3905800   1.8774060  -0.0000066
   3.5553754   3.9696488  -0.0000031   2.7331200   4.5561601  -0.0000013
   4.8532621   4.6139253  -0.0000043   5.4075960   4.3155388   0.8898152
   5.6613044   4.2208425  -1.2321480   5.1232615   4.5213630  -2.1312016
   6.6304840   4.7189354  -1.2057907   5.8085401   3.1408724  -1.2413850
   4.7126759   6.1294185   0.0000014   3.6006445   6.6527027   0.0000062
   5.8460533   6.8348833   0.0000025   6.7370014   6.3591620  -0.0000004
   5.8460551   8.2838837   0.0000062   4.8185761   8.6477349   0.0000104
   6.3597984   8.6477313   0.8898283   6.3597900   8.6477354  -0.8898187