Hi Justin.<br><br><div class="gmail_quote">On Mon, May 11, 2009 at 11:10 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;">
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All of the above can be fixed by changing the appropriate .mdp option.</blockquote><div><br>Yes, I agree. I'll try that. Probably that's what will solve that problem. If that's ok, I'll send to the site a "revised" version of the test set. :)<br>
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Known issue:<br>
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<a href="http://bugzilla.gromacs.org/show_bug.cgi?id=313" target="_blank">http://bugzilla.gromacs.org/show_bug.cgi?id=313</a><div class="im"></div></blockquote><div><br>Ok, this one I would never expect coming. Since 1-4 nonbonded interations are pretty important (specially) on our studies here, does this error means that I should get back to 4.0.3 version (which is reported to NOT yeld those errors), or perharps even back to 3.3.3?<br>
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Someone else just experienced this problem as well. Probably needs to be looked into. Look into thee contents of checkpot.out and checkvir.out to see if the results are similar to:<br>
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<a href="http://www.gromacs.org/pipermail/gmx-users/2009-May/041696.html" target="_blank">http://www.gromacs.org/pipermail/gmx-users/2009-May/041696.html</a><br>
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The problem there appeared to be a missing energy term (Vir-XX).</blockquote><div><br>Again here: how to deal with this issue? Go back one revision in gromacs for now, and report to bugzilla with all files this one? :)<br>
<br>Thanks a lot for all help. Looking forward for your answer.<br><br>Jones<br></div></div><br>