Jack Shultz wrote:
<snip>
-------------------------------------------------------
Program pdb2gmx, VERSION 4.0.5
Source code file: pdb2gmx.c, line: 429
Fatal error:
Atom O in residue CARG 244 not found in rtp entry with 25 atoms
while sorting atoms
-------------------------------------------------------
But we got an O here
ATOM 3822 O CARG 153 -4.455 -21.080 2.791 1.00 0.00 O
The error is not telling you that the O atom is missing from the .pdb file; it
is telling you that it is present in the .pdb, but not in the .rtp entry. Look
at the .rtp entry for CARG - you should have an O1 and O2 atom for the
C-terminal carboxylate.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
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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