[gmx-users] A charge group moved too far between two domain decomposition steps
jalemkul at vt.edu
Tue Jun 11 12:54:21 CEST 2013
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
> 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?
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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