On Fri, Oct 5, 2018 at 7:11 AM changseo park <[email protected]> wrote: > > > 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?
I am not 100% sure what you mean but it sounds to me like the IBI is overshooting, so you should try to scale the update with the postupd scale option. > > 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)?? There is no automatic way to do that. > > 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....> Yeah, you can update one potential per iteration step, using do_potential "1 0 0 0 0 0" for the 1st potential and "0 1 0 0 0 0" for the 2nd potential and so on. Christoph > > 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 <[email protected]> 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 [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. -- 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.
