AMBER: Gaff Charge

From: Colby C <>
Date: Mon, 16 Jul 2007 22:39:15 -0500

I have been having trouble running energy minimization with a protein
inhibitor. There are always super small EEL (large negative) values
after about 1000 steps which causes SANDER to stop.

However I fixed this problem by correcting the charges in the MO2 file
produced by antechamber. I took charges from the CVF force field from
insightII. It took a while but SANDER seems to like these charges.

Why doesn't antechamber give me the right charges for my inhibitor?
(I tried all the antechamber charge options)

thank you :)
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Received on Wed Jul 18 2007 - 06:07:37 PDT
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