Re: [AMBER] The unperturbed charge of the unit: -2.980000 is not integral

From: Jason Swails <>
Date: Tue, 24 Mar 2015 22:06:34 -0400

On Tue, Mar 24, 2015 at 9:40 PM, 王华 <> 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?

​This is a warning. Not an error. It does not prevent tleap from printing
a prmtop file. Look for an error in your output, and try entering it into
Google to see if your error has been seen before (it most likely has). If
previous answers help, you will be able to fix it sooner than waiting for
us to reply to a question.

> the simulation in details is in the attachment.

​There was no attachment.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Tue Mar 24 2015 - 19:30:03 PDT
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