[gmx-users] mdrun error

Justin Lemkul jalemkul at vt.edu
Mon May 21 22:48:44 CEST 2018

On 5/21/18 4:47 PM, rose rahmani wrote:
> Hi,
> I do umbrella sampling with GROMACS4.5.4 version. I got this error
> "A charge group moved too far between two domain decomposition steps."
> But when i try it in another computer(version 4.5.4 was also installed
> there) this error doesn't exist any more! How could it be possible?which
> one is correct?

Welcome to the stochastic nature of MD. You have an unstable system that 
occasionally works. Don't trust it - figure out where the instability 
comes from and/or prepare the system more gently.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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