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/9c6940b8-c6d2-426e-9517-aacbb5b01998n%40googlegroups.com.
