<div dir="ltr">Hi,<div><br></div><div>It's hard to say, since AFAIK this code has no maintainer and probably only complex/sw as a test. It manages its own call to do_force, so the only thing I can suggest is stepping through with a debugger and a watchpoint on that nrnb entry for VDW.</div><div><br></div><div>Mark</div><br><div class="gmail_quote"><div dir="ltr">On Mon, Aug 3, 2015 at 4:26 PM David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I just uploaded a new redmine <a href="http://redmine.gromacs.org/issues/1791" rel="noreferrer" target="_blank">http://redmine.gromacs.org/issues/1791</a><br>
about a weird topology where a Van der Waals interaction is computed<br>
despite all VDW parameters being zero. The interaction is computed<br>
despite not being in a known neighborlist. Any suggestions where to<br>
start debugging?<br>
<br>
Cheers,<br>
--<br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" rel="noreferrer" target="_blank">http://folding.bmc.uu.se</a><br>
--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" rel="noreferrer" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" rel="noreferrer" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
<br>
* For (un)subscribe requests visit<br>
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" rel="noreferrer" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org" target="_blank">gmx-developers-request@gromacs.org</a>.<br>
</blockquote></div></div>