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Sender: Robert Flight <l72k6;at;unb.ca>
From: Robert Flight <l72k6 $#at#$ unb.ca>
To: Computational Chemistry List <chemistry {*at*} ccl.net>
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Subject: Autodock - Integral Charges?
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I just started using autodock, and I'm getting an error message about residues 
not having integral charges.  Does this mean that the charge on each peptide 
of a receptor has to be an integral value of -1, 0, 1 or something along those 
lines?  As well, does anyone know how to avoid this problem, as it occurs 
whether I calculate the charges in AutoDockTools or using another program 
(Molecular Operating Environment - MOE).  Any help or suggestions are 
appreciated.

Thanks,

Robert

Robert Flight
Department of Chemistry
University of New Brunswick
e-mail: L72K6 \\at// unb.ca
tel: 506-461-5760