On Thu, Jul 19, 2018 at 17:26 'Andrey Brukhno' via votca < [email protected]> wrote:
> > > 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]> 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? > Both options exist: https://github.com/votca/csg/blob/master/share/scripts/inverse/update_re.sh#L30 Christoph > 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.
