Hi Martin, In the new relax versions, you'll have to do things a little differently. In the case where no structure is available, you can just click on the 'Skip' buttons for the structural parts of the dipolar relaxation wizard. I was thinking about having a page at the start of the wizard to ask if structural data is available, and use this to skip the 2 structure related wizard pages (structure.read_pdb and structure.get_pos), but it's a lot of effort considering most users will have a 3D structure. Note that you'll also have to have both proton and nitrogen spins set up in the new relax versions to define the magnetic dipole-dipole interaction. This will allow multi-pole relaxation support to be added to relax in the future.
I hope this info helps. You may encounter other problems in the GUI if you don't have a structure. The flexibility of the scripting mode is lost in the GUI, so it is hard to bring back all the features into the GUI. But relax will handle an analysis without a structure. Regards, Edward On 24 July 2012 16:05, Martin Ballaschk <[email protected]> wrote: > Hi Edward, > > I was wondering if it is possible to run relaxGUI's model-free routine if > there is no structure model available. Of course, only the local_tm or > spherical "global" models could be used for an analysis, then. > > In the current 2.1.0 release, the user is forced to load a structure file > ("dipolar relaxation" button). Shouldn't relax run without loading any > structural information if I select "sphere" or "local_tm" in the protocol > mode field? Looking at the sample scripts in the manual, this could easily be > done via a relax script (I haven't tried), but is it possible also via the > GUI? > > Cheers > Martin > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-users mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-users _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
