[bug #21562] NOE analysis issue -- January 30, 2014 - 18:14

URL:
  <http://gna.org/bugs/?21562>

                 Summary: NOE analysis issue
                 Project: relax
            Submitted by: dhanas
            Submitted on: Thu 30 Jan 2014 05:14:31 PM GMT
                Category: None
                Severity: 4 - Important
                Priority: 5 - Normal
                  Status: None
                 Privacy: Private
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 3.1.3
        Operating System: Mac OS X (Intel)

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Details:

Hi Edward,

I have trouble analyzing NOE data using duplicate spectra for error
estimation. It works just fine if I use only one set of data (one reference
and one saturated) and baseplane rmsd for error calculation. Also no problems
for R1 and R2 calculations even if I use many replicated spectra for error
calculations.

I just used the default parameters of relax for this calculation. My
procedure:
1) set the working directory
2)load the spin system (used modified pdb file, worked fine for R1 and R2
calculation)
3)load the sparky list files (zip file containing those files attached for
your use)
4) execute the run using default values

The calculation creates a .out file with NOE and error values as null.

Hope you can figure this! Or I may be doing something wrong.

Thanks for your help.

Dhanas



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File Attachments:


-------------------------------------------------------
Date: Thu 30 Jan 2014 05:14:31 PM GMT  Name: Sparky_peaklist.zip  Size: 8kB  
By: dhanas

<http://gna.org/bugs/download.php?file_id=19906>
-------------------------------------------------------
Date: Thu 30 Jan 2014 05:14:31 PM GMT  Name: 2AT7_fmf.pdb  Size: 223kB   By:
dhanas

<http://gna.org/bugs/download.php?file_id=19907>
-------------------------------------------------------
Date: Thu 30 Jan 2014 05:14:31 PM GMT  Name: noe.600.out  Size: 15kB   By:
dhanas

<http://gna.org/bugs/download.php?file_id=19908>

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