Hi, 1000 iterations is quite a bit, you could check the convergence to see if it had converged earlier. In some cases the error gets bigger again (and these oscillations appear) once it has converged closely.
In your case it looks like something funky is going on around 8 AA. I would also check if the molecules have aggregated. Also did you try to run the gromacs-based tutorial, too? Christoph On Mon, Dec 28, 2020 at 10:17 PM mengyy zhou <[email protected]> wrote: > [image: nonbonded.png] > > 在2020年12月29日星期二 UTC+8 下午1:15:22<mengyy zhou> 写道： > >> Dear all, >> >> I performed an IBI iteration of non_bonded interaction on 400 hexane >> molecules using VOTCA and Lammps, After 1000 steps of iteration, there is >> still no convergence. I have tried to modify parameters such as cutoff, >> table_bins, scaling, etc.. The following is a comparison of the target and >> the fitted radial distribution function of one pair of beads . >> Would you please let me know what could be the reason? >> >> Thanks. >> Regards, >> Zhou >> >> >> -- > 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/0a7c1725-b894-485e-9057-979dba297ec7n%40googlegroups.com > <https://groups.google.com/d/msgid/votca/0a7c1725-b894-485e-9057-979dba297ec7n%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- 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/CAHG27e73HoKfjcNr2WcfpjjwMhYi5mknASgSf0z%2BUveFuHMssg%40mail.gmail.com.
