hi,<br><br>It will be better to check the energy after the final production run ....<br><br>Pawan<br><br><div class="gmail_quote">On Fri, May 1, 2009 at 12:15 AM, Halie Shah <span dir="ltr"><<a href="mailto:haliepshah@gmail.com">haliepshah@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>Hi!<br><br>I have just completed a position restrained dynamics run on my protein with GROMACS 3.3.3 and I generated an xvg file with the g_energy command...I noticed in this that the energy for time step 0 was 0.88 (near 0) kj mol/S-1/N while the energy for time step 0.2ps was 1158....after this the rest of the time steps (up to 20ps) were roughly around 1150. I'm wondering why the energy at the start is so low for my protein (which I energy minimized)...I assumed it would be near 1150. Is this a problem/what does it mean? Os it fine to move on and do an mdrun?<br>
<br>Thanks so much,<br><font color="#888888">Halie Shah<br>University of Houston<br>Briggs Computational Biology Lab<br>
</font><br>_______________________________________________<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br>