2015-11-29 23:08 GMT-07:00 Pallavi Banerjee < [email protected]>:
> 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. > Did you start from scratch or at least 10 step before? "laststep" vs. "maindir" takes a couple of steps to show results. Anyhow, you need to figure out why the distribution change so drastically in one step. Another option could be to scale the update (postupd scale), so that the IBI update does hit that hard. (see methanol-water/X_0.062/re as an example on how to do that) > And, the rdfs peak up to such high values because the system is a single > chain of polymer in water. > Ok, sure ensure that the pairs which are later covered by bonded interaction aren't contributing to rdfs. You can control this by setting nexcl in grompp.mdp. Christoph > > 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. > -- Christoph Junghans Web: http://www.compphys.de -- 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.
