Dear Stefan,
Welcome to the relax mailing lists. There are a few ways that you can
see this. I'm assuming you would like to perform a model-free
analysis. The first is to use the full_analysis.py sample script (or
noe.py or relax_fit.py for the relaxation rates). These scripts are
by themselves very self explanatory. There is no full data set for
testing, as a full model-free analysis using the high precision and
accuracy of relax, together with the new protocol for simultaneously
finding the diffusion tensor and internal dynamics (see
http://www.nmr-relax.com/refs.html), can take up to 2 weeks. However
there is a very minimal test set within the relax test suite, though
it is not functional yet. One test - which took 2 weeks when I ran it
- is to take the OMP data from:
Gitti RK, Wright NT, Margolis JW, Varney KM, Weber DJ, Margolis FL
(2005) Backbone dynamics of the olfactory marker protein as studied by
15N NMR relaxation measurements. Biochemistry 44(28):9673–9679
and then perform model-free analysis using full_analysis.py and
compare the final results to:
d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR
dynamic models II. A new methodology for the dual optimisation of the
model-free parameters and the Brownian rotational diffusion tensor. J.
Biomol. NMR, 40(2), 121-133.
(http://dx.doi.org/10.1007/s10858-007-9213-3)
The OMP relaxation data has been attached to the task
https://gna.org/task/?6847, downloadable from
https://gna.org/task/download.php?file_id=7601. I hope this helps.
The relax manual explains this a little, but is not very comprehensive
in this area.
Regards,
Edward
On 19 October 2010 16:25, SMV Freund <smvf100@xxxxxxxxx> wrote:
I would like to use relax to standardise our relaxation fitting. Is
there a test dataset e.g. for ubiquitin to benchmark our installation and
to understand input / output data file structure / scripts etc?
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Re: Example files for relax