On Thu, Jul 19, 2018 at 18:15 'Andrey Brukhno' via votca < [email protected]> wrote:
> Hello, > > I managed to run the RE iteration for a system with 10 non-bonded > potentials (types).. well, the first iteration anyway, where it terminated > after about an hour of running csg_reupdate with the following error: > > *Hessian NOT a positive definite! * > This can be a result of poor initial guess or ill-suited CG potential > settings or poor CG sampling. > > My understanding is, sometimes this might happen, but this was my second > trial where I virtually doubled (44 -> 88) the number of knots and (in both > cases) I use potentials derived from an earlier IBI iteration. > > I would really appreciate clues, hints or general advice as to how to > alleviate the issue. > Sikandar will know more, but most likely you will need to throw away some frames at the beginning of the trajectory and run the iterations for a bit longer! Christoph > > Thanks! > Andrey > > -- > 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.
