[bug #13993] Not reasonnable R2 fitting calculation time -- July 21, 2009 - 11:52

URL:
  <http://gna.org/bugs/?13993>

                 Summary: Not reasonnable R2 fitting calculation time
                 Project: relax
            Submitted by: oserve
            Submitted on: mardi 21.07.2009 à 09:52
                Category: relax's source code
                Severity: 3 - Normal
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 1.3.3
        Operating System: GNU/Linux

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Details:

Hi,
Using my data (sparky format) to extract R2 from the relaxation experiments
and the relaxation fitting sample script provided with relax, I have an
unexpected behaviour. First the calculation time is really long (4~5 ) hours
on a recent 2.66 Ghz Xeon, and finally error estimation is very high.
I am even more suprised that, it worked perfectly with T1 data. NMRViewJ gave
also coherent results for both T1 and T2 experiments.

I joined a archive containing the peak list files (reduced to 10 residues), a
pdb file and the modified relax script.

I hope it can be fixed, I would like to use relax for the analyis of
relaxation data of course.

Thank you for your help
Best regards,
Olivier Serve



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File Attachments:


-------------------------------------------------------
Date: mardi 21.07.2009 à 09:52  Name: bug-relax.tar.gz  Size: 66 ko   By:
oserve

<http://gna.org/bugs/download.php?file_id=6235>

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