Re: [AMBER] Error, charge not integral

From: Bill Ross <>
Date: Wed, 23 Nov 2016 02:59:32 -0800

Is loading a modified pdb involved? If so, when you changed the residue
type, maybe you should have deleted the HD22 atoms before loading pdb?
Not sure, since I haven't used glycos myself.


On 11/23/16 2:39 AM, Fabrício Bracht wrote:
> 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
> Fabrício
> 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 - 03:00:03 PST
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