Robert Kretschmer wrote:
Dear all,
i have a problem while running pdb2gmx. I want to run a md simulation
with HIV-ReverseTranscriptase (PDB: 1TVR & 1HNV). But in pdb2gmx i get
the following error:
"Fatal error:
Incomplete ring in HIS221"
I checked HIS221 and found, that it should be an alanine.
The .pdb file probably has the name HIS, but some of the atoms are missing. If
it is indeed supposed to be an alanine, change the residue name in the .pdb
file. If it is supposed to be HIS, however, then you need to re-build the
residue using some kind of modeling software.
What kann I do?
Check for "MISSING" comments in the header of the .pdb file to be sure of what
you are doing.
-Justin
kind regards
robert
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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