I have tried using the 'laststep' method too. The very same divergence happens at the same step as before (step 399). What's confounding is, even if I perform no updates at this particular step, i.e. use <do_potential>0</do_potential>, for all three iterations, the drastic divergence occurs again at step_399.
And, the rdfs peak up to such high values because the system is a single chain of polymer in water. Any suggestions are appreciated! Thanks. -Pallavi Banerjee On Friday, November 27, 2015 at 10:57:43 AM UTC+5:30, Pallavi Banerjee wrote: > > Hello all, > > I am iterating three non-bonded interactions in my system. I see that > after having converged to a good extent, the RDFs immediately diverge at > the next step. Inspite of using a scaling factor of 0.3/0.1/0.001 on the > potential update, there's no improvement. > > Following are the plots for a better understanding. Could someone suggest > ways to deal with this issue? > > Many Thanks! > > -Pallavi Banerjee > > > > > > <https://lh3.googleusercontent.com/-D4X_hdiI-Jg/Vlfo9BrmZxI/AAAAAAAAAPc/K5Tc0gp7VTQ/s1600/rdf_A-A.PNG> > > <https://lh3.googleusercontent.com/-cNX1tukV_BY/VlfpEWoMo6I/AAAAAAAAAPk/tGwFguRtYDE/s1600/rdf_B-B.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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
