[gmx-developers] spurious interactions

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 3 16:26:20 CEST 2015


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?

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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