Thanks for quick answer!! Okay, the main criteria for convergence is to compare the distribution function one by one with target function
In my case, the Convergence sum is start from 15000 and after step 2, it varies from 3000~5000 in every step until more than 300 step when I compared the distribution function, the votca fits the specific peak on the target and switch the specific peaks to others again and again. is it normal process for votca? and, The peak location is similar but the y-value has absolute difference comparing to the target, is it OK?? In addtion, I wonder the votca has the potential fixed options which means that, Q. If the A-A rdf shows good convergence comparing to the target distribution, then can I fix the A-A non bonded CG parameter and continue the iteration for other non bonded interaction? (A-B, A-C ...etc)?? Since the iteration could be faster when we start from simple parameterization to complicated parameterization, is there any tips or advice for non bonded IBI instead of iteration for 6 nonbonded parameter at the same time. (for example, <do_potential> options etc....> Anyway, I really thank to develop votca^^ 2018년 10월 5일 금요일 오후 9시 17분 24초 UTC+9, Christoph Junghans 님의 말: > > On Fri, Oct 5, 2018 at 6:12 AM changseo park <parkch...@gmail.com > <javascript:>> 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+un...@googlegroups.com <javascript:>. > > To post to this group, send email to vo...@googlegroups.com > <javascript:>. > > 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.
