From owner-chemistry@ccl.net Mon Dec 11 13:16:00 2006
From: "Markus Kossner m.kossner]*[tu-bs.de" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: missing Parameters of Potential Setup in MOE
Message-Id: <-33226-061211120653-25054-h3+8LACW4f12LiGw3m5arA(~)server.ccl.net>
X-Original-From: "Markus  Kossner" <m.kossner . tu-bs.de>
Date: Mon, 11 Dec 2006 12:06:52 -0500


Sent to CCL by: "Markus  Kossner" [m.kossner^tu-bs.de]
Dear CCLers,
irecently tried to use MOE for some MD calculations.
When I load a PDB-file and go to Window->Potential Setup, "There may be missing Atoms in the system" is displayed. By toggeling Parameters-> "display missing Parameters only" I found several Lines of Bonds, that obviously do not have sufficient parameterisation. 
Great, but how to change that? 
It is rather an error in the pdb file, than a Problem with MOE, isn't it?