[gmx-users] UNK not found

Janowicz, Adrianna C. ajanow3 at uic.edu
Mon Nov 21 22:08:13 CET 2011


The following is a part of a .pdb file I generated.


HETATM  250  C1  UNK     1      18.454  11.417  22.519  1.00  0.00        
  C
HETATM  251  C2  UNK     1      19.297  10.247  22.595  1.00  0.00        
  C
HETATM  252  C3  UNK     1      19.949   9.511  21.410  1.00  0.00        
  C
HETATM  253  C4  UNK     1      20.244   8.034  21.669  1.00  0.00        
  C
HETATM  254  C5  UNK     1      21.458   7.527  21.887  1.00  0.00        
  C
HETATM  255  C6  UNK     1      22.793   8.230  22.144  1.00  0.00        
  C
HETATM  256  C7  UNK    1      22.749   9.752  22.264  1.00  0.00           C
HETATM  257  C8  UNK     1      23.873  10.420  23.098  1.00  0.00        
  C
HETATM  258  H1  UNK     1      22.039   6.693  21.885  1.00  0.00        
  H
HETATM  259  H2  UNK     1      19.416   7.379  21.609  1.00  0.00        
  H

... etc.

I'm getting an UNK not found in residue topology error message.
After I run
pdb2gmx -f XXX.pdb -o conf.pdb

Fatal error:
Residue 'UNK' not found in residue topology database

I tried replacing UNK with H and C, respectively, and still got the same
error except with "Residue 'H' not...".

What do I replace the UNK with to run the file smoothly or how do I add
the unknown atom types so that the command runs?

Thanks!







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