2015-11-26 22:27 GMT-07:00 Pallavi Banerjee < [email protected]>:
> 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? > I have no good explanation why that happened .It might be useful to look at the potentials. Do you update all interactions at the same time? I might help to only update one at the time to workaround cross-correlations. Also your distributions already look quite converged, so maybe it is time to stop. Christoph > 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.
