On Mon, Apr 15, 2019 at 10:10 AM Akash Banerjee <[email protected]> wrote: > > To add, I was earlier advised to check the extrapolation for the input file. > If I understand properly, the extrapolation is the max_limit value. I had > extended the min and max limits from 0.2 - 0.4 to 0 - 1.0. > This didint really help. Is there any other way to control extrapolation? Is it in the initial step or during the iteration?
In the iteration you can tweak the number of points to average over: https://github.com/votca/csg/blob/master/share/scripts/inverse/postupd_extrapolate.sh#L33 with the inverse.post_update_options.extrapolate.points option. We could expose more options to the user if needed: https://github.com/votca/csg/blob/master/share/scripts/inverse/potential_extrapolate.sh#L25 Christoph > > On Monday, April 15, 2019 at 12:05:09 PM UTC-4, Akash Banerjee wrote: >> >> Dear Votca Developers , >> >> I just want some help to understand the following issue. >> >> No valid value found in bond_2.dpot.pure_ibi at >> /usr/share/votca/scripts/inverse/potential_shift.pl line 87. >> >> Please advice me on what I can do to resolve the above. >> >> Thank you for your help! >> >> Kind Regards, >> Akash > > -- > 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.
