Hi,
On Thu, Jan 24, 2013 at 4:52 AM, Sanjib Paul <sanjib88paul.gmail.com> wrote:
> So, to get proper residue number I attach two N-terminal residues by
> SWISS-PDB VIEWER. Unfortunately there have been some unusual bonds
> between residue 1 and some crystal waters(resid 270,279,295).
> "Hydrogen atom 4103 appears to have multiple bonds to atoms 4101 and
> 4103 which is illegal for SHAKEH.
> Exiting due to the presence of inconsistent SHAKEH hydrogen clusters."
It sounds like there might have been an issue when your system was
built, which could contribute to simulation problems down the road. If
you send me your topology and restart files off-list I'll check them
out.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Jan 24 2013 - 08:30:03 PST
