On Fri, Apr 27, 2018 at 4:02 AM, Alexander Alexander <[email protected]> wrote: > Hi all, > My considered convergence criteria defined in my settings.xml for a > IBI-Nonbonded is as follow: > > <convergence_check> > <type>default</type> > <limit>0.5</limit> > > and now the number in *.dist.conv for all of the nonbonded interactions, > just are oscillating around 1.0 and no sensible improvement any more I > notice. Plotting the *.dist.tgt and dist.new shows more or less a good fit. > > Should I stop the parametrization? Depends on how much accuracy in the distributions you need for your model.
> I also wonder if the XXX in <limit>XXX</limit> is the quantity usually > called merit I see in the literature? And what is the formula for the above > conditions if I wan to write it down in a report? The is no standard way to report these numbers, hence most papers show comparisons between atomistic and coarse-grained distributions. Plus, VOTCA doesn't normalize the numbers (except by the bin size), so you will need to write down how exactly you normalized them. 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 [email protected]. > To post to this group, send email to [email protected]. > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
