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?
Cheers, Tsjerk On 10/5/07, Tanping Li <[EMAIL PROTECTED]> 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 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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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