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?
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?
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.
