On Thursday, July 19, 2018 at 7:57:57 PM UTC+1, Christoph Junghans wrote: > > On Thu, Jul 19, 2018 at 10:44 AM, 'Andrey Brukhno' via votca > <[email protected] <javascript:>> wrote: > > I get: > > > > ... <normal output> ... > > Total number of parameters to optimize: 333 > > an error occurred: > > property not found: scale > See here: > https://github.com/votca/csg-tutorials/blob/master/spce/re/settings.xml#L69 > > Christoph > > Actually, I am a bit confused not seeing re.traj tag for atomistic trajectory. I thought RE iteration requires recalculating CG averages in over atomistic ensemble (trajectory) for every new set of CG potentials?
Also, what about the corresponding re.topology tag - specifying what? 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.
