[gmx-users] mdrun error

[Justin Lemkul]

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

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

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