haha, thanks for your explanation. Justin. So you think I should stop my simulation. <br>I am trying to test whether my result is reasonable. <br>Thanks anyway.<br>-Xianghong Qi<br><br><br><div class="gmail_quote">On Thu, Nov 6, 2008 at 3:03 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</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;"><div class="Ih2E3d"><br>
<br>
xianghong qi wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello, everyone:<br>
<br>
when I run simulation, I got incomplete .xtc file, incomplete .trr file, but I have a complete log file. Then I use this incomplete to create input file for mdrun, I got the reasonable size of .tpr file.<br>
</blockquote>
<br></div>
I wouldn't trust that .tpr file to contain what you think it does (size doesn't matter), at least in terms of the starting time. It will take the last frame as input, whatever it may be in the .trr file.<div class="Ih2E3d">
<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
I am confused what happed there. Does anyone has some idea about this?<br>
<br>
</blockquote>
<br></div>
Probably a hardware blip caused the last frame(s) to not be written. I've had that happen before.<div class="Ih2E3d"><br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
actually, when I rerun my simulation, I got the complete .xtc file . I don't know why.<br>
<br>
</blockquote>
<br></div>
Probably because the blip didn't happen again :)<br>
<br>
-Justin<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d">
Thanks.<br>
-Xianghong Qi<br>
<br>
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Justin A. Lemkul<br>
Graduate Research Assistant<br>
Department of Biochemistry<br>
Virginia Tech<br>
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jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
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