On Wed, Feb 10, 2021 at 5:35 AM Pragati Sharma <[email protected]> wrote: > > Hi all, > > I am doing coarse graining of a graphite molecule using IBI. After a few > steps, the potentials are smooth and the target and CG distributions matched > well ( as can be seen from the attached image). > > The convergence limit given in the setting file is 0.003. > > However for this distribution, the convergence value I am getting in > GR.bond.dist.conv file which is generated every step is 4.11 (attached). > However when I checked the individual values on the target as well as > dist.new file (both attached), the difference for any of the values does not > go till 4.11. All individual values differ max. by 2. > > Then how is this convergence value in GR.dist.conv calculated. Is it not the > difference in the values of target and new file. Is it the sum of all > differences or is calculated some other way.
see here: https://github.com/votca/csg/blob/master/share/scripts/inverse/postadd_convergence.sh#L99 It is basically the sum of the absolute values of the differences in the distributions. You can check the result: $ sed -i '/^#/d' GR.bond.dist.{tgt,new} that remove all comments from the two distribution files, then you do: $ paste GR.bond.dist.{tgt,new} | awk '{sum+=sqrt(($2-$5)**2)}END{print sum}' which prints 4.11204, so that is the same as above. The is no max norm implemented, but it wouldn't be hard to add. Christoph > > Thanks. > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAMpF9Q376KCZAO7QiXMRKb6Xo5eCjFOi-BGdsQZV3ZF_dtZ3pg%40mail.gmail.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5NHm7G%2BbG6%3DLQXGYKDooMEWSDZXx60QyEXutMAsnmycg%40mail.gmail.com.
