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So Close relax, and then add these files.
=== Analyse clustering in GUI ===
Start relax in GUI mode
<source lang="python">
relax_disp -g -t log_relax_6_cluster.log
</source>
# Open the ini_setup.bz2 from File->"Open relax state".
# Open the '''relax prompt''' with '''Ctrl+p'''. And paste this is.
<
<source lang="python">
cluster_file = "cluster_residues.txt"
f = open(cluster_file, 'r')
for line in f:
resi = line.split()[0]
resn = line.split()[1]
relax_disp.cluster('NS2_cluster', ":%s@N"%resi)
f.close()
cdp.clustering
</source>
# Before executing, it would be a good idea to save the state after clustering.
# Shift+Ctrl+s OR File-> Save as... '''ini_setup_cluster.bz2'''
# Make a directory for the output of the results, f.ex: '''model_clustering_analyt'''.
# Point '''Results directory''' to '''model_clustering_analyt'''.
# Pint '''Previous run directory''' to previous result directory, where all the models had their folders. Values will be read from here. '''model_sel_analyt'''
# Set Monte-Carlo Simulations to '''10'''
# Select models: Lets take '''"R2eff", "No Rex", "CR72", "IT99"'''
# Save the state again, so the settings for models, monte-carlo settings and result directorys is preserved.
# Shift+Ctrl+s OR File-> Save as... '''ini_run_cluster.bz2''' in the '''model_clustering_analyt''' directory.
# Now push "Execute"
==== Analyse cluster via script ====
# Save the program state before run.
state.save('ini_run_clusterini_setup_cluster.bz2', force=True)
</source>
# Load the initial state setup
state.load(state='ini_run_clusterini_setup_cluster.bz2')
# Set settings for run.