Justin A. Lemkul wrote: > > We get junk output with 4.5.4 if the box size is set to zero, for some odd > reason, though in principle it should be ignored with "pbc = no" in the .mdp > file. Using any non-zero box results in usable results. Our OpenMM version > is > the same, but Cuda is in the 3.x series (can't remember off the top of my > head, > sorry). >
I've tried setting the box size in the gro file but that doesn't seem to work (100x100x100nm). Which compiler did you use? I realise that this is an unlikely source of trouble but it's another variable to eliminate in testing. I'll update issue 568 on redmine, which has been closed but appears to be this problem. Thanks & best wishes Ben -- Dr Benjamin A Hall Centre for Computational Science, Department of Chemistry, UCL benjamin.a.h...@ucl.ac.uk
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