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<p>Mark,</p>
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<p>I can't really share that particular setup, unfortunately. Let me see if it fails on something I can share.</p>
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<p>Alex</p>
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<p><span class=rvts7>Hi,</span></p>
<p><br></p>
<p><br></p>
<p><span class=rvts7>Having a set of input files that reproduce the problem with x2top uploaded to that redmine will make it more likely that someone will attempt a fix. I'm not aware that any of the core devs uses x2top, so without the ability to reproduce the problem and show it is fixed, people will probably find something else to do...</span></p>
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<p><span class=rvts7>Mark</span></p>
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<p><span class=rvts7>On Tue, Jun 16, 2015 at 1:34 PM Justin Lemkul <</span><a class=rvts8 href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a><span class=rvts7>> wrote:</span></p>
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<p><span class=rvts7>On 6/15/15 10:21 PM, Alex wrote:</span></p>
<p><span class=rvts7>> Ahoy all. What's going on with the latest version of x2top? It</span></p>
<p><span class=rvts7>> spectacularly segfaults at the point of doing dihedrals. Identical setup (local</span></p>
<p><span class=rvts7>> oplsaa.ff with some customization) works flawlessly with 4.6.5 and the</span></p>
<p><span class=rvts7>> resulting topologies are all perfectly reasonable. Not cool.</span></p>
<p><span class=rvts7>></span></p>
<p><span class=rvts7>> Any suggestions, besides having an old version around? I already have</span></p>
<p><span class=rvts7>> that, and it's a bit less than kosher.</span></p>
<p><span class=rvts7>></span></p>
<p><br></p>
<p><span class=rvts7>Known bug.</span></p>
<p><br></p>
<p><a class=rvts8 href="http://redmine.gromacs.org/issues/1711">http://redmine.gromacs.org/issues/1711</a></p>
<p><br></p>
<p><span class=rvts7>Until someone has time to fix it, you have to use something in the 4.6.x series.</span></p>
<p><span class=rvts7> In trying to fix pdb2gmx to do funny things like having angles without bonds,</span></p>
<p><span class=rvts7>that broke x2top.</span></p>
<p><br></p>
<p><span class=rvts7>-Justin</span></p>
<p><br></p>
<p><span class=rvts7>--</span></p>
<p><span class=rvts7>==================================================</span></p>
<p><br></p>
<p><span class=rvts7>Justin A. Lemkul, Ph.D.</span></p>
<p><span class=rvts7>Ruth L. Kirschstein NRSA Postdoctoral Fellow</span></p>
<p><br></p>
<p><span class=rvts7>Department of Pharmaceutical Sciences</span></p>
<p><span class=rvts7>School of Pharmacy</span></p>
<p><span class=rvts7>Health Sciences Facility II, Room 629</span></p>
<p><span class=rvts7>University of Maryland, Baltimore</span></p>
<p><span class=rvts7>20 Penn St.</span></p>
<p><span class=rvts7>Baltimore, MD 21201</span></p>
<p><br></p>
<p><a class=rvts8 href="mailto:jalemkul@outerbanks.umaryland.edu">jalemkul@outerbanks.umaryland.edu</a><span class=rvts7> | (410) 706-7441</span></p>
<p><a class=rvts8 href="http://mackerell.umaryland.edu/~jalemkul">http://mackerell.umaryland.edu/~jalemkul</a></p>
<p><br></p>
<p><span class=rvts7>==================================================</span></p>
<p><span class=rvts7>--</span></p>
<p><span class=rvts7>Gromacs Users mailing list</span></p>
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<p><span class=rvts9>-- </span></p>
<p><span class=rvts9>Best regards,</span></p>
<p><span class=rvts9> Alex </span><a class=rvts10 href="mailto:nedomacho@gmail.com">mailto:nedomacho@gmail.com</a></p>
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