I’ve come across the same issue. If my memory does not fail me, on Jason’s suggestion, I added a fractional charge to one of the atoms of the .mol file to bring the charge to an integer number. In your case whatever fraction is necessary to bring the unit charge to 3.0.
I stand to be corrected if I’m wrong. Jason, my apologies if I misquoted you.
Regards
George
> On 24Mar, 2015, at 10:40 PM, 王华 <whlei.hust.edu.cn> wrote:
>
> Dear amber users,
>
> i generate a protein complex (protein and ligand) by autodock adding polar charges.when i did simulation,it came with a error: "The unperturbed charge of the unit: -2.980000 is not integral". and then i can't generate prmtop and inpcrd files. what should i do?
>
> the simulation in details is in the attachment.
>
>
>
>
>
> Walston Wang
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Received on Tue Mar 24 2015 - 20:00:02 PDT
