[gmx-users] equilibration error

Souilem Safa safasouilem1 at gmail.com
Tue Jun 11 12:26:38 CEST 2013

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?
Thank you very much

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