On Sun, Nov 6, 2022 at 6:47 PM Sanjeet Singh <[email protected]> wrote: > > Hello Christoph, > > I am trying to perform IBI for non-bonded interaction. I have 3 bead types in > my system. > > I have already run it for more than 500 iterations, but IBI is not able to > reproduce the target distribution. > > Can you please suggest on how to work on this? I look like you don't have enough statistics in each iteration, you could do the following: - more MD steps - decrease the step size - 0.002 seems a bit too small - using scale and potential_do will also throw out some of the stats.
Regarding the peak around 0.35nm in the Bead2-Bead2 plot, it seems to me you count an intra-moleculde pair there. If that is the case, you will need to exclude that. You can search the mailing for more details, but in short, just add a bond section in your topology.xml (see https://github.com/votca/votca/blob/master/csg-tutorials/hexane/atomistic/hexane.xml#L26) and use said topology file instead of the data file. Inttra molecular interaction will automatically generate exclusion, you can check that with: csg_dump --top topology.xml --excl Christoph > > I am hereby attaching the rdf for two of the non-bonded interactions in my > system along with the setting.xml file. > > Thank you. > > Sanjeet > > > -- > 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/560c96cd-e0f7-4bb7-a339-8e031c1bdab1n%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 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/CAHG27e5Mr80pcb01xaLJj1Ra1A6hRuDfwDS654ub3OgBNP3%3DPg%40mail.gmail.com.
