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
>
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-- 
Christoph Junghans
Web: http://www.compphys.de

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