Thanks for the response. Sometimes its in the initial step, and sometimes it occurs after a couple of iterations. I will try to use the option as instructed. Can you please explain how do I get an idea of the number of points to be used with the option -inverse.post_update_options.extrapolate.points. As of now , what I understand when you say points is the <step> option. I am guessing lower values of steps would generate a higher number of points between <max> and <min>. Is this correct?
Specifically for extrapolation, I have an additional question. I use the target RDF to set a <max> and <min>. These max and min values correspond to the final non-zero value on each side of the RDF. Now, to extrapolate correctly, do I increase the max value and decrease the min value (this would broaden the sampling space for the RDF) ? Or is extrapolation not at all connected to the <max> and <min> terms? Please help me understand the above idea. Thanks for your help! Kind regards Akash On Mon, Apr 15, 2019 at 3:33 PM Christoph Junghans <[email protected]> wrote: > 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. > -- 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.
