Janowicz, Adrianna C. wrote:
Hello,
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 figured out what the error was and tried to add UNK as carbon to
ffopslaa.rtf
There are no .rtf files used by Gromacs, so if you've created or edited one, it
will have no effect.
[UNK]
[ atoms ]
UNK UNK 0.000 0
but I am still getting the same error. What do I do?
In theory, one can define a residue named UNK with atom names and types of UNK,
but that's an incredibly awkward mechanism. It would probably be worthwhile to
use real, existing atom types (which would be required by OPLS) with a
meaningful residue name. Perhaps the format of your .pdb file is wrong and
pdb2gmx is reading another column for the residue name instead of the one
intended. If you specify everything as UNK, you'll never know.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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