Dear all, I think I find the problem, it's the different between g_rdf and the csg_stat, after reading several threads, I think it will converge. When I get the new data, I will update this thread. Thank you! Best, Zidan
On Sunday, May 8, 2016 at 7:12:42 PM UTC+2, Zidan Zhang wrote: > > Dear Denis, > Thank you for the reply, I have deleted the xtc file as listed in > <cleanlist> section, I will re-run the last iteration to check RMSD. > Sincerely, > Zidan > > On Sunday, May 8, 2016 at 7:03:32 PM UTC+2, Denis Andrienko wrote: >> >> Hi, >> >> IBI requires canonical sampling of the coarse-grained radial distribution >> function. >> Can you check if your system is still in a liquid state (i.e. not in a >> glassy one)? You can do it by calculating RMSD of last iterations and >> checking if a molecule diffused more than its own size. If not, you might >> want to increase the runtime of every IBI step. >> >> In some exotic cases you just have to do more IBI steps. >> >> Best, >> Denis >> >> On Sunday, May 8, 2016 at 3:53:32 PM UTC+2, Zidan Zhang wrote: >>> >>> Dear all, >>> When optimise the nonbonded interactions, some of them don't converge, >>> like shown in the picture. The system is a bulk system and has no crystal. >>> I have tried several solutions: >>> 1. change the scale factor (1.0, 0.7, 0.5); >>> 2. change the initial guess by using high temperature (default 458 K, >>> high T=600 K) in the setting.xml (nonbonded.xml as attached); >>> 3. the order of optimisation. >>> All of them have the same results. >>> How can I solve this problem? >>> Best regards, >>> Zidan >>> >>> >>> >>> <https://lh3.googleusercontent.com/-eOfyHp6X1bg/Vy9Cx2MzKVI/AAAAAAAAANA/wuLn1LkrZOki0EIe1Gj2KyekymfeQmrjACLcB/s1600/rb-rb.png> >>> >>> >>> >>> -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
