Trusted, Bureaucrats
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This is a tutorial for Lau and Kaare in SBiNLab, and hopefully others.
* nmr-relax-code/auto_analyses/dauvergne_protocol.py
To get the protocol to work, we need to
For similar tutorial, have a look at: [[Tutorial_for_model-free_analysis_sam_mahdi|Tutorial for model-free analysis sam mahdi]]
=== 01_read_pdb.py - Test load of PDB ===
First we just want to test to read the PDB file.
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=== 02_read_data.py - Test load of data ===
That looked to go fine, so let us try to just load data.
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=== 03_save_state_inspect_GUI.py - Inspect data in GUI ===
The GUI can be a good place to inspect the setup and files.
* Right click on pipe, and select "Associate with a new auto-analysis"
=== 04_run_default_with_tolerance_lim.py - Try fast run ===
Now we try a fast run, to see if everything is setup
* To exit, use keyboard: '''Ctrl+c''' and then: '''q'''
=== 05_run_def_MC20.py - Try normal run with MC 20 ===
The inspection of the log of the previous run, it seems the '''prolate'''
cannot converge. It jumps between 2 chi2 values. <br>
* To exit, use keyboard: '''Ctrl+c''' and then: '''q'''
=== 06_run_def_MC20_MAX_ITER20.py - Try normal run with MC 20 and MAX_ITER 20 ===
It looks like the '''prolate''' has problem with converging. <br>
So let us try a run, where a maximum of 20 rounds of convergence is accepted. <br>
</source>
==== 06_check_intermediate.py - Inspection of this 06 run ====
After running around 24H, it is in round '''14''' in the '''prolate'''.
</source>
Have a look here, how to get standalone python [[Anaconda_linux_mac|Anaconda linux]].
Also have a look here [[OpenMPI]].
</source>
While the analysis is running, these commands could be used to check the logfile for errors
* To exit, use keyboard: '''Ctrl+c''' and then: '''q'''
When a run is completed, then sync files to Sauron file server.
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To inspect from home mac.
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'''Model I - 'local_tm''''<br>
The final black-box model-free results will be placed in the file 'final/results'.
[[Category:Tutorials]]
[[Category:Model-free_analysis]]