On Mon, Jul 23, 2018 at 9:22 AM, 'Andrey Brukhno' via votca <[email protected]> wrote: > > > On Friday, July 20, 2018 at 2:08:19 AM UTC+1, Christoph Junghans wrote: >> >> >> >> 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 >> > > Just to clarify: above you confirm that the two tags > `cg.inverse.$sim_prog.re.topol' and `cg.inverse.$sim_prog.re.traj' specify > the tpr and xtc/trr files for the original fine-detail (atomistic) > simulation? No these are just options, which allow you to overwrite the coarse-grained topology and trajectory. Nothing atomistic here!
> For reference, below is the extract from `share/votca/xml/csg_defaults.xml', > where no traj tag is present (this is for v1.4.1, so perhaps in v1.5.1 the > tag is there?): > > <re> > <topol> > <DESC>Special topology file to be used for > csg_reupdate</DESC> > </topol> > </re> > > Btw, my original question was: why these are not specified in `settings.xml' > in the (spce/re) case you referred to above? If they are not specified the default topology (topol.tpr) and default trajectory (traj.xtc) are used. > > Thanks / Andrey > >> 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. -- 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.
