On Fri, Oct 5, 2018 at 6:12 AM changseo park <parkchain...@gmail.com> wrote: > > TO. VOTCA users > > Hi, I'm new user for VOTCA. > > I'm researching about one single chain polymer conformation change in water > dilute system. > > I figured out all the errors based on queries on VOTCA and I started the IBI > step. > > For get CG non bonded parameter, I got the bonded interaction from the > csg_boltzmann and converted to the table form. > > There is no problem to do iteration for non-bonded interaction > > However, the convergence sum is quite big for iteration. > > My convergence criteria is 0.5, but the usual convergence sum is about > 2000~3000. The convergence value depends on a lot of things, e.g. # of interactions, normalization etc., I would put too much belief in that one number, just look at the RDFs in comparison to the targets and see if they have converged.
Christoph > > The attached files is about IBI for 6 RDF, non bonded interaction (AA, AB, > AC, BC, BB, CC) > > Plz give me advice to converge non bonded interaction > > Thanks in advance > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
