AMBER Archive (2006)

Subject: AMBER: prepin format

From: nkyx_at_sohu.com
Date: Wed Mar 08 2006 - 21:18:15 CST

Dear all,
        A question I'd like to know is whether the Cartesian coordinate can be used in prepin file. I have looked through the *.in files in ~/dat/leap/prep, in which all are used with internal coordinates. Can anybody give me some hints? Part of the file is enclosed.
Best regards,
Nan Ke
0.00000
   1 DUMM DU M 0.000000 0.000000 0.000000 0.0
   2 DUMM DU M 1.000000 0.000000 0.000000 0.0
   3 DUMM DU M 1.000000 1.000000 0.000000 0.0
   4 N N M 3.723478 1.427399 -0.076990 -0.520000
   5 HN H E 3.754042 0.419365 -0.020889 0.248000
   6 CA CT M 4.947976 2.178478 -0.266434 0.146000
   7 HCA1 HC E 5.276655 2.580591 0.692154 0.000000
   8 CB CT 3 4.697706 3.328008 -1.238567 -0.120000
   9 1HCB HC E 4.026244 4.050251 -0.773322 0.058000
   10 2HCB HC E 5.640706 3.816455 -1.482665 0.054000
......

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