Hi Tanping Li,<br><br>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? <br><br>Cheers,<br><br>Tsjerk
<br><br><div><span class="gmail_quote">On 10/5/07, <b class="gmail_sendername">Tanping Li</b> <<a href="mailto:jia_11_osu@yahoo.com">jia_11_osu@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear all,<br><br>I run a 1ns trajectory for a protein in water. by<br>accidence, I find that the minor different in mdp file<br>gives two totally different trajectories. By setting<br><br>nstxou=500<br>nstvou=500;<br><br>
and<br><br>nstxou=2500<br>nstvou=2500;<br><br>There is very large difference between two<br>trajectories (dt=2fs in both cases). I am really<br>confused: nstxou JUST sets the frequency to output the<br>coordinate, why I get different results? Looking
<br>forward to your opinion and thanks a lot.<br><br>Yours<br>Tanping Li<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
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