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
_______________________________________________________
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>
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?21562>
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