[gmx-users] A charge group moved too far between two domain decomposition steps
jalemkul at vt.edu
Wed Nov 7 04:44:44 CET 2012
On 11/6/12 10:42 PM, Ali Alizadeh wrote:
> Dear All users
> I used OPLS ff for my system and I did not break my bonds,
> When i use gromos96 45a3 after minimizing my bonds break(i can see
> em.gro) but i do not get any errors in this step
Bonds do not break during MD. Probably what you're seeing is a periodicity effect.
> After md production i get this error:
> Fatal error:
> A charge group moved too far between two domain decomposition steps
> This usually means that your system is not well equilibrated
Lots of information on the Gromacs website:
...and also in the list archive.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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