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>
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?22211>
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