On Sun, Apr 8, 2018 at 5:35 PM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > > Dear all, > > The potential_shift.pl crashes in IBI for some of the bond and angles in > step 5, I have already seen a suggestion in mailing list such that "one > should pick the minimum of the interaction (min property) bigger than 0, so > that the target rdf is bigger than 0 as well" (although the crash for this > old discussion happened in the step_001). If with minimum of the interaction > you mean is the <min>XXXX</min> in the settings.xml file, then it is already > more that 0 in may case (<min>2.713</min>). Also in general I did not > understand the solutions proposed over there. So, I have attached here some > steps of evolution of the problematic angel during IBI, and I would be so > appreciated if one could help overcome the problem. Looking at your inverse.log: above the error banner "No valid value found in angle-H-L-RG.dpot.pure_ibi" Looking at angle-H-L-RG.dpot.pure_ibi, all values are marked "o". angle-H-L-RG.dist.tgt looks ok, but step_005/angle-H-L-RG.dist.new is all zeros. So why that is I don't know, but you might want to run csg_stat by hand: csg_stat --nt 32 --options /home/alex/test/CG/dw/jeffamine-n2/ATB/ibi1/settings.xml --top topol.tpr --trj tra j.xtc --begin 50 --first-frame 0 --cg /home/alex/test/CG/dw/jeffamine-n2/ATB/ibi1/jeffamine2-cg.xml (from inverse.log) my guess is that something in wrong in jeffamine2-cg.xml, which should be a 1:1 mapping on the cg level.
Christoph > Thank you. > Regards, > Alex > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to email@example.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to firstname.lastname@example.org. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.