mail[bug #22409] Minimisation of R1rho model give random results


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Posted by Troels E. Linnet on July 31, 2014 - 17:33:
Update of bug #22409 (project relax):

                Priority:              5 - Normal => 3 - Low                
                Severity:           4 - Important => 2 - Minor              
                  Status:                    None => Invalid                
             Assigned to:                  bugman => None                   
             Open/Closed:                    Open => Closed                 

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Follow-up Comment #1:

The answer was given in:

http://thread.gmane.org/gmane.science.nmr.relax.devel/6552

For a relaxation dispersion system test one have only three options available.
 Use the 2-point data, use a saved state, or expect and handle the
randomness.

The exponential curves must be avoided without question in the
test.  

Alternatively the 'R2eff' model is optimised and the results
saved.  These saved results are then loaded by the system test as the
starting values.  This saved state trick may not work if the
auto-analysis is involved, but if you run the auto-analysis in the
test you should expect and handle the randomness.

A minimum of 500 simulations should be run, as is the default.  In
such a case, the parameter variation will be negligible and it should
not confuse the user.  A system test cannot afford to run so many
simulations, but a user must do this.  It is so fast that they could
run 1000, 5000, or more simulations for higher quality results and
that is why I provide an option in the auto-analysis for specifying
these simulations separately.  But 500 is reasonable.

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