Changes

Jump to navigation Jump to search
→‎Run analysis in relax GUI: Use of the {{button}}, {{menu}}, {{next}}, {{note}}, {{:R1}}, {{:R2eff}} templates, as well as the <code> tag for better formatting.
== Run analysis in relax GUI ==
* Start relax
* Then click: '''New {{button|ew analysis''' }} or {{key press|cmd|n}}* Then click icon for "{{button|Relaxation dispersion" -> }} {{next}} {{button|Next}}
* Just accept name for the pipe
</source>
* ( You can scroll through earlier commands with: {{key press|cmd|up}} )
* Close the Grace "<code>Results viewer" </code> window
* Close the interpreter window
We have to deselect spin 51, due to weird one data point in the graph.
* Go to "{{menu|User functions (a-m) -> |deselect -> |spin}}* Write in Spin ID: '''<code>:51@HN'''</code>* Click {{button|OK}}
* Close window
Now save the current state! This saved state can now be loaded just before an analysis, and contain all setup and data.
* {{menu|File -> |Save as (Shift+Ctrl+S)}} {{key press|cmd|shift|snext}} -> Save as '''<code>before_analysis.bz2'''</code>
Now ''''Quit relax''', and start relax again.<br>Go to: {{menu|File -> |Open relax state (Ctrl+O)}} {{key press|cmd|onext}} -Locate <code> Locate '''before_analysis.bz2'''</code>
In the GUI, select:
* For models, only select: "<code>No Rex" </code> and "<code>M61"</code>* {{:R1 }} parameter optimisation to False, as this '''on-resonance''' data does not use {{:R1}}.* The number of Monte-Carlo simulations to "<code>3"</code>. (The minimum number before relax refuse to run).
* Let other things be standard, and click execute
'''NOTE:'''<br>{{note|The number of Monte-Carlo simulations is set to '''3'''.<br> This means that relax will do the analysis, and the fitted parameters will be correct, but the standard error of the parameters will be wrong.}}
The reason for this is, that the data "naturally"? for some spins contains measurements which are "doubtful". <br>
When relax is performing Monte-Carlo simulations, all the data is first copied x times to the number of Monte-Carlo simulations, and each {{:R2eff }} point on the graph
is modified randomly by a gaussian noise with a width described by the associated errors.

Navigation menu