[gmx-users] equilibration error
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
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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