[gmx-users] Different nstxout and nstvout in mdp file gives totally different trajectory

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Oct 6 20:43:48 CEST 2007

Hi Tanping Li,

Can you be more elaborate? What are the differences? What do you mean with
"totally different"? Did you run it on the same machine? Was everything else
the same?



On 10/5/07, Tanping Li <jia_11_osu at yahoo.com> wrote:
> Dear all,
> I run a 1ns trajectory for a protein in water. by
> accidence, I find that the minor different in mdp file
> gives two totally different trajectories. By setting
> nstxou=500
> nstvou=500;
> and
> nstxou=2500
> nstvou=2500;
> There is very large difference between two
> trajectories (dt=2fs in both cases). I am really
> confused: nstxou JUST sets the frequency to output the
> coordinate, why I get different results? Looking
> forward to your opinion and thanks a lot.
> Yours
> Tanping Li
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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