On Fri, Nov 18, 2022 at 11:55 AM Saeed Norouzi <[email protected]> wrote: > > Dear Christoph, > > Thank you for your reply, I tried those but did not work, and still, the RDF > increases during ibi iteration. Maybe I am misunderstanding, but your target RDF doesn't go to 1.0, which has nothing to do with IBI or VOTCA.
Christoph > > 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. -- 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/CAHG27e52R0GuQFSt1rcRO2jZJTxSyq_DSDJJ_k3XLviCVL-VfA%40mail.gmail.com.
