[gmx-users] A jump in potential just after extension

[Justin Lemkul]

On 3/16/15 4:45 AM, Faezeh Pousaneh wrote:
> Hi,
>
> I am almost new in Gromacs, I searched about my problem but did not
> find anything. Can someone please help me?
>
> I extend my simulation with same node on same machine, but when I check
> g_energy I find a sharp jump in potential, why is that so?. (for
> example if before
> the extension the average value of potential were X, just as soon as
> extension starts the average jumps to Y.)
>
> my run command:
>
> aprun  -n 1   tpbconv_mpi -s production.tpr -extend 100000 -o production.tpr
> aprun    -n 224  mdrun_mpi -s production.tpr  -cpi state.cpt -c
> production.gro
>

Please post the contents of your original .mdp file.  This issue has come up 
before in very specific cases.  Which version of GROMACS are you using?

Is it related to http://redmine.gromacs.org/issues/1640 ?

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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