I will try again according to your suggestion, thank you very much for your reply ！ 在2020年12月29日星期二 UTC+8 下午10:36:33<Christoph Junghans> 写道：
> 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/e98b22d2-631b-4ff1-ba84-337558159d6fn%40googlegroups.com.
