URL:
<http://gna.org/bugs/?11454>
Summary: Constraint incorrectly supplied when using the
"full_analysis.py" script
Project: relax
Submitted by: semor
Submitted on: Monday 04/07/2008 at 16:54
Category: relax's source code
Severity: 4 - Important
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: Repository: 1.2 line
Operating System: GNU/Linux
_______________________________________________________
Details:
Hi,
I am using the full_analysis.py script and got an intriguing warning in the
"final" step.
It seems there is a problem with the setting of the constraints for the
minimise() function during monte carlo simulations...
==================
relax> minimise(*args=('newton',), run='final', func_tol=1e-25,
max_iterations=10000000, constraints=1, scaling=1, print_flag=1)
Simulation 1
The constraints have been incorrectly supplied.
Simulation 2
The constraints have been incorrectly supplied.
...
==================
After a lookup in the logs of the 5 diffusion models, I found out that this
problem arised at every round of optimization. In these cases, the error
message is like :
==================
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
The constraints have been incorrectly supplied.
==================
The script used was the sample script with some subtle modifications such as
"DIFF_MODEL", "PDB_FILE", "SEQUENCE", "RELAX_DATA", "UNRES" (here set to
None), "MC_NUM", and "CONV_LOOP" (here set to 1).
Thanks for help !
Sébastien :)
_______________________________________________________
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