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. 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.
