Subject: Integer charges on amino acid in AutoDock

From: Emanuel Björne <[email-masked]>
Date: Fri, 15 Nov 2002 13:15:34 +0100

Hi!

Why is it necessary that the charge on each amino acid and the total charge on the protein have integer values in AutoDock 3.0? 

When I prepare a docking run with AutoDock Tools I get a warning message saying that I should correct the charges on some amino acids before running AutoDock.

Thank you for your time!

Emanuel