[bug #22211] The 'LM63 3-site' relaxation dispersion model optimisation is not perfect. -- June 17, 2014 - 14:37

URL:
  <http://gna.org/bugs/?22211>

                 Summary: The 'LM63 3-site' relaxation dispersion model
optimisation is not perfect.
                 Project: relax
            Submitted by: bugman
            Submitted on: Tue 17 Jun 2014 12:36:59 PM UTC
                Category: relax's source code
Specific analysis category: Relaxation dispersion
                Priority: 5 - Normal
                Severity: 3 - Normal
                  Status: None
             Assigned to: bugman
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
                 Release: 3.2.2
         Discussion Lock: Any
        Operating System: All systems

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Details:

The 2 attached scripts demonstrate the problem.  Place these in the base
directory of the relax trunk (r24031 works), then run them as relax scripts. 
The logs have been attached for reference.

As both of these optimisations do not violate any constraints, they should
give very similar results.  They should not be the same, as one uses an
iterative constraint algorithm and the other does not.  But the parameters
should be close to identical.



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File Attachments:


-------------------------------------------------------
Date: Tue 17 Jun 2014 12:36:59 PM UTC  Name: lm63_3site_opt_constrained.py 
Size: 1kB   By: bugman

<http://gna.org/bugs/download.php?file_id=21064>
-------------------------------------------------------
Date: Tue 17 Jun 2014 12:36:59 PM UTC  Name: lm63_3site_opt_constrained.log 
Size: 12kB   By: bugman

<http://gna.org/bugs/download.php?file_id=21065>
-------------------------------------------------------
Date: Tue 17 Jun 2014 12:36:59 PM UTC  Name: lm63_3site_opt_unconstrained.py 
Size: 1kB   By: bugman

<http://gna.org/bugs/download.php?file_id=21066>
-------------------------------------------------------
Date: Tue 17 Jun 2014 12:36:59 PM UTC  Name: lm63_3site_opt_unconstrained.log 
Size: 5kB   By: bugman

<http://gna.org/bugs/download.php?file_id=21067>

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