Hi, I have run several ibi calculations to get single-bead cg models for differnt liquids (alkanes from hexane to docosane). While initial attempts were quite sucessful, I now have run into the following problem. First of all, none of my ibi calculations finished the number of iterations (iterations_max was set to 300 without a convergence check that would have ended the calculation earlier) I set, but all exited during the GROMACS simulation, apparently due to an "exploding system". When I looked at the results of the iterations that did finish, I saw that the rdf of the system did quickly converge towards the target rdf (usually during the first 20-30 iterations), but then started to diverge again.
I have added two plots from an ibi-run that crashed after 164 iterations. As can be seen, the sum of squared differences between the iteration rdf and the target rdf first quickly decreases (it reaches a minimum at iteration 38) but then increases again until the simulation crashes. The other plot shows a comparison of the target rdf, the best rdf and the one of the last iteration that finished simulating. I'm using the development version of Votca (the calculations shown were performed on git commit dd7c19fc4fa8392294168e897a52d65ad6fdb7cf from Tue Apr 28 10:17:49 2015 -0600). Any ideas ? Regards, Jan -- 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.
