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spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
</source>
Now we are just going to try this.
<source lang="bash">
relax sam_script.py
</source>
==== Check the spin containers via GUI====
Right now, we want to check the spin containers.<br>
First we do in the the GUI.<br>
Now add the following line to "sam_script.py".
<source lang="python">
state.save('ini_setup', force=True)
</source>
Now we are just going to try this. Run relax to save the state, and then start in GUI.
<source lang="bash">
relax sam_script.py
# Start relax in GUI
relax -g
</source>
Now do in the GUI
#
==== Check the spin containers via script ====
Now add the following line to "sam_script.py".
<source lang="python">
from pipe_control.mol_res_spin import spin_loop
for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
print("%20s %20s" % (repr(spin_id), spin.model))
</source>