2016-08-08 9:26 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I have run IBI for the system with 7 types of beads. Total 28 non-bonded > interactions. > > I have reached 500 steps. Each step runs about 8 ns (8000000 iterations). > Few of RDFs do not converge to the target RDFs. I keep running the IBI but > the RDFs do not seem to be converged because the first peaks of new RDFs do > not come down to the target peaks after 300 steps. > > Do I need to change some settings or do something else? Any comments are > appreciated. This is really system-depend! You could try to just iterate the interactions of the not converged RDFs starting from the potentials from step 300.
Christoph > > > Thank you. > > Best regards, > Changwoon Jang, > > -- > 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. -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
