Re: [AMBER] how to neutralized my system with Na+ ions

From: David A Case <>
Date: Tue, 25 Aug 2015 08:15:12 -0400

On Tue, Aug 25, 2015, Martina Devi wrote:
> I have been trying to neutralize my system whic has a non-standard base
> with Na+ ions.

> ERROR:The unperturbed charge of the unit: -0.691900 is not integral.

This looks like the charge of the non-standard base is not an integer.
You can use the "check" command in tleap to sum the charges of a given unit.
The desc command will show you what the charges are.


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Received on Tue Aug 25 2015 - 05:30:04 PDT
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