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.
