[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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