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 <ballaschk@xxxxxxxxxxxxx> 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
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Re: relaxGUI, local_tm / sphere and the need for a structure model