[AMBER] Total charge not zero

From: George Patargias <gpat.bioacademy.gr>
Date: Wed, 12 Feb 2014 12:42:10 +0200

Hello

I have created the parameters of a ligand with gaff setting the total
charge to 0 (which is the default). When I load the generated mol2 into
tleap and I issue

charge lig

I get

Total unperturbed charge: -0.003001

Is this a rounding issue or something?

Many thanks!

George


Dr. George Patargias
Postdoctoral Research Fellow
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27
Athens
Greece

Office: +302106597568





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Received on Wed Feb 12 2014 - 03:00:02 PST
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