Hi Stefano,
For mailing list messages, it is best to avoid attaching files. This
actually causes a lot of strain on the open source infrastructure as
the attachment is replicated many times and sent out to everyone
subscribed to the list. And it puts strain on the mailing list
archives (http://news.gmane.org/gmane.science.nmr.relax.devel,
https://mail.gna.org/public/relax-devel/,
http://www.mail-archive.com/relax-devel@xxxxxxx/ and
http://marc.info/?l=relax-devel&r=1&w=2). For file attachments, it is
best to file a bug report or support request at
http://gna.org/bugs/?group=relax and
http://gna.org/support/?group=relax respectively and attach the file
there. Cheers.
For the problem you are seeing, from the screenshot it appears as if
all the data is loaded as NOE data rather than R1, R2 and NOE. The
steady-state NOE is listed 3 times. It might be worth looking at the
Bruker DC files and seeing if they say NOE or R1 or R2. Search for
the results section. For an NOE file, you will see:
SECTION: results
Peak name F1 [ppm] F2 [ppm] NOE error
errorScale
For an R1 file, you will see:
SECTION: results
Peak name F1 [ppm] F2 [ppm] T1 [s]
error errorScale R1 [rad/s] R1 sd [rad/s]
And for the R2 file:
SECTION: results
Peak name F1 [ppm] F2 [ppm] T2 [s]
error errorScale R2 [rad/s] R2 sd [rad/s]
If this is the case and these files are all detected as NOE data, then
it would be best to submit a bug report at the link
http://gna.org/bugs/?func=additem&group=relax and to attach the
problematic files there.
Regards,
Edward
On 15 March 2014 10:24, Stefano Luciano Ciurli <stefano.ciurli@xxxxxxxx>
wrote:
Hi Edward,
To test your Bruker DC files, please follow these steps:
- Start a new model-free analysis in the GUI.
- Load the spins from your PDB file.
- Click on the 'Add' button in the relaxation data list box which has
the Bruker logo. This is for reading these files.
- Check the relax controller window for any warning or errors.
I finally managed to go through the setup to a more advanced stage. In
particular, I have been able to load the T1, T2 and NOE projects from
Bruker Dynamic Center even though the format is different, as you indicate
below. I loaded the spins (N and H) for all the residues in the PDB file
that contains the homodimer, making sure that the number of molecules in
the spin system repository is two (I had to delete some of the molecules
that were apparently loaded multiple times, not sure why). The residues
were complete there, while I only have relaxation data for a smaller number
of residues, so this does not matter I discovered.
I then selected the fully automated mode, but the program now asks me for
more relaxation data sets, as you cans ee in the image below.
Any clues?
Stefano
[cid:942b2656-3742-4150-871e-e452d4c434fd@unibo.internal]
Re: [sr #3112] unable to upload PDB