Subject: Why integral charges needed in AutoDock3.0

From: "xin hu" <[email-masked]>
Date: Wed, 10 Oct 2001 21:26:35

Hello, AutoDock user:
I have a question about the charges of macromolecules used in AutoDock. Why 
it must be integral? I got the error warning with non-integral charges of 
protein (for some residues such as GLU the charge is -0.999 rather than 
-1.0), but I can still run the AutoDock and nothing different with the 
result. The same thing for the ion such as Mg.  I assign an ab intio derived 
charge with +0.8e (for example) rather than +2.0, It is non-integral, but I 
found it is working well.
Would someone please tell me why?

Thanks for your help.

Xin Hu
Department of Pharmaceutical Sciences
College of Pharmacy
North Dakota State University
Fargo, ND 58105
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