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... 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] <javascript:>>: > > > 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] <javascript:>>: > >> > >> 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] <javascript:>. > >> To post to this group, send email to [email protected] > <javascript:>. > >> 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
