Dear Christoph, Thank you for your reply, I tried those but did not work, and still, the RDF increases during ibi iteration.
Best regards Saeed On Fri, Nov 18, 2022 at 5:02 PM Christoph Junghans <[email protected]> wrote: > On Fri, Nov 18, 2022 at 7:19 AM Saeed Norouzi <[email protected]> > wrote: > > > > Dear developers, > > > > I am trying to run IBI using csg_inverse --options settings.xml, and all > necessary information is attached below. my RDF does not go to 1 during ibi > iteration. Can you please help me with what is wrong? > Looks to me like you need to increase the box size and just sample the > RDF to a higher radius. (in the target setup) > Also a step of 0.005 seems a bit too fine, try 0.01 as a start, only > make it finer if you can resolve a peak. > > Christoph > > > > > -- > > 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/7f17c7ad-8b77-401d-ac20-6355dc20d42an%40googlegroups.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 a topic in the > Google Groups "votca" group. > To unsubscribe from this topic, visit > https://groups.google.com/d/topic/votca/iOTPmIL_RVA/unsubscribe. > To unsubscribe from this group and all its topics, send an email to > [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAHG27e64kEi1TgPEzQNkU4r%2BXEHNpZjMro7mSZnjF86GoNc6Fw%40mail.gmail.com > . > -- 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/CAJZjMJY%3D1-e6YCrrSTr-QK36QOgJVQ5ofzeqPy7Z4qbda9hidg%40mail.gmail.com.
