AMBER Archive (2004)

Subject: AMBER: dihedral

From: hj zou (hjzou_at_iris3.simm.ac.cn)
Date: Sun Sep 26 2004 - 20:08:20 CDT

Dear amber users,
   The following commands have been used in order to calculate the dihedral of the ligand.

trajin md1.crd 1 50
trajin md2.crd 1 50
dihedral dih @N1:1 @C17:1 @C18:1 @O4:1 out tor.dat
go
    The following is part of the output file,tor.dat:　
          1.00 nan0x7fffffff
      2.00 nan0x7fffffff
      3.00 nan0x7fffffff
      4.00 nan0x7fffffff
      5.00 nan0x7fffffff
      6.00 nan0x7fffffff
      7.00 nan0x7fffffff
      8.00 nan0x7fffffff
      9.00 nan0x7fffffff
     10.00 nan0x7fffffff
     11.00 nan0x7fffffff
     12.00 nan0x7fffffff
     13.00 nan0x7fffffff
     14.00 nan0x7fffffff
     15.00 nan0x7fffffff
     16.00 nan0x7fffffff
            ....
     It seems that something is wrong.Then where is the problem? Can ptraj calculate the dihedral of ligand?If not,how should I do?
    Thank you in advance.
　　　　　　　hj zou
　　　　　　　

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