2016-07-26 4:36 GMT-06:00 'Aoife Fogarty' via votca <[email protected]>: > Okay, makes sense. I'd forgotten about Gromacs support for AdResS being > dropped. > > It's a pity to lose those files from VOTCA but I can't think of any other > solution that doesn't involve me connecting VOTCA TF functionality to an > espresso++ backend, which I'm not going to do right now... If you need some help to make the FT iteration work with Espresso++ as a back-end please let me know!
Christoph > > Thanks for the response, guys. > > On Monday, July 25, 2016 at 5:21:35 PM UTC+2, Christoph Junghans wrote: >> >> Hi Aoife, >> >> I dropped the tf iteration feature, because AdResS got dropped from >> gromacs (see https://github.com/votca/csg/issues/172) and hence there >> is no MD backend supporting the iteration anymore. >> You can still use it with Votca 1.3 (current stable) though, it is >> just not in master anymore. >> Considering that you are the first person asking about this feature 6 >> months after dropping it, there doesn't seem to be a big demand for it >> anyhow. >> >> The tutorial page (http://www.votca.org/tutorials/coarse-graining) >> still had a link to an older version of the manual, I fixed that now. >> The most recent manual can be found here: http://doc.votca.org/manual.pdf >> >> Cheers, >> >> Christoph >> >> 2016-07-25 7:59 GMT-06:00 Jakub Krajniak <[email protected]>: >> > Hi Aoife, >> > >> > It was dropped in this commit: >> > >> > https://github.com/votca/csg/commit/e120bcfc4b140f353379dcb600e645b6d6e40482#diff-1e4e9a52a2a9ed97c00dcf7ece74dbf4 >> > >> > see the issue: https://github.com/votca/csg/issues/172 >> > >> > Best, >> > Jakub >> > >> > >> > 2016-07-25 12:42 GMT+02:00 'Aoife Fogarty' via votca >> > <[email protected]>: >> >> >> >> This is a question about a functionality VOTCA has or used to have, >> >> obtaining a thermodynamic force for use in adaptive resolution >> >> simulations. >> >> It looks like all the source code (e.g. update_tf.sh) and tutorials >> >> files >> >> (csg-tutorials/spce/tf) related to this have been removed from some >> >> versions >> >> of VOTCA. For instance, if you use the build script and follow the >> >> instructions given here: >> >> http://www.votca.org/tutorials/coarse-graining, >> >> you'll get a version of VOTCA without these files (whereas a few years >> >> ago, >> >> following the same instructions, you got a version WITH those tf >> >> files.) >> >> >> >> Meanwhile, if you follow the link to the manual given directly below >> >> the >> >> build script (i.e. at http://www.votca.org/tutorials/coarse-graining), >> >> you >> >> get a pdf which says that the thermodynamic force functionality IS >> >> still in >> >> VOTCA. >> >> ` >> >> I'm curious to know why the files were removed? Is it possible to get >> >> these files put back in to the version obtained by the end-user at >> >> http://www.votca.org/tutorials/coarse-graining? >> >> >> >> It looks like the tf files are in the stable branch but not the master >> >> branch on github. >> >> >> >> -- >> >> 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. >> > >> > >> > >> > >> > -- >> > Jakub Krajniak >> > jkrajniak.pl >> > >> > -- >> > 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.
