[gmx-developers] spurious interactions

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 3 16:43:13 CEST 2015


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.


On Mon, Aug 3, 2015 at 4:26 PM David van der Spoel <spoel at xray.bmc.uu.se>

> Hi,
> I just uploaded a new redmine http://redmine.gromacs.org/issues/1791
> about a weird topology where a Van der Waals interaction is computed
> despite all VDW parameters being zero. The interaction is computed
> despite not being in a known neighborlist. Any suggestions where to
> start debugging?
> Cheers,
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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