Re: [AMBER] leap warning: The unperturbed charge of the unit: -0.388000 is not integral, can I proceed for MD with such warning?

From: David A Case <>
Date: Mon, 12 Nov 2018 08:26:58 -0500

On Mon, Nov 12, 2018, maryam azimzadehirani wrote:

>The system is quite large... I have a dimer of two
>protein chains (each about 600 a.a). However the charge of the same system
>without glycans is integral.

Sounds like a question for the glycam mailing list, since it seems to be
related to the way you added sugars. Can you create a small example
that shows a non-integral charge, and post it to this list:

Although a small charge imbalance, per se, is not fatal, this message
could well be indicating that something else is wrong, so it's worth


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Received on Mon Nov 12 2018 - 05:30:03 PST
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