Hi,<br>when I get the error message: "water molecule cannot be settled",does it have to do with the SETTLE parameter in gromacs?<br>If yes, does anyone know how to fix this?<br><br>Carla<br><br><div class="gmail_quote">
On Thu, Oct 1, 2009 at 4:46 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;">
<br>
<br>
Carla Jamous 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="im">
Hi,<br>
I have a problem, I'm running EM, it works but when it comes to doing position-restrained MD, it gives me this error message:<br>
<br>
Segmentation fault<br>
Large VCM(group System): -1293135642624.00000, 358859374592.00000, -846768177152.00000, T-cm: 6.13428e+26<br>
<br></div>
I searched the archives, it says to check-out: <a href="http://oldwiki.gromacs.org" target="_blank">oldwiki.gromacs.org</a> <<a href="http://oldwiki.gromacs.org" target="_blank">http://oldwiki.gromacs.org</a>><div class="im">
<br>
but this site doesn't exist anymore.<br>
</div></blockquote>
<br>
All of the content has been moved to the new site, albeit a very different organization system. You should still be able to find it with a bit of digging.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
So please can anyone give me the answer to this problem?<br>
</blockquote>
<br></div>
The problem is that your system is suddenly moving very fast, probably blowing up. Without a further description of the system and seeing your .mdp file, it's hard to say what the root problem is.<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;">
<br>
Cheers,<br>
Carla<br>
<br>
<br>
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<br>
-- <br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
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