Re: [AMBER] Error, charge not integral

From: Fabrício Bracht <>
Date: Wed, 23 Nov 2016 08:39:39 -0200

Hi. Sorry for the second email, but I checked the list more thoroughly and
found a suggestion to change the ASN to NLN, which would have the correct
charge. But changing the ASN residues that link to glycosidic residues made
tleap create HD22 atoms for all of them and then, when I check the unit, it
states that HD22 does not have a type.
Thank you

2016-11-23 8:26 GMT-02:00 Fabrício Bracht <>:

> Hi. I submitted a structure to the Glycoprotein builder in GLYCAM and when
> going through tleap, I got the error saying that the total charge
> (-46.0300000) is not integral.
> I used leaprc.protein.ff14SB and leaprc.GLYCAM_06j-1 and the protein file
> directly from the server.
> Any idea why this happened?
> Thanks
> Fabrício
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Received on Wed Nov 23 2016 - 03:00:02 PST
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