[gmx-users] A charge group moved too far between two domain decomposition steps

[Justin Lemkul]

On 6/11/13 1:30 AM, Souilem Safa wrote:
> Dear Gromacs users,
> I tried to do the simulation of a single molecule in cyclohexane, I'm using
> gromos 53a6 force field for both molecules.
> i did all the minimization steps. After npt, I runned for 25 000 000 steps.
>   just after around 100 000 steps, the system stops and i got this fatal
> error:
>
>
> Fatal error:
> A charge group moved too far between two domain decomposition steps
> This usually means that your system is not well equilibrated
>
>
> Then I back again to npt step to equilibrate for longer time as the error
> message said to me, I equilibrate for 500 000 steps instead of 250000 steps
> setted in the mdp file, but again I got the same error.
>
> What should I do to overcome this problem?

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

There are plenty of possible problems within your topology or .mdp settings. 
Unfortunately, you provided neither, but everything there is to say is fairly 
well summarized in the link.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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