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We are going to edit "sam_script.py".
==== Initial script ====
<source lang="python">
# Python module imports.
relax sam_script.py
</source>
This works fine. Lets add the next line.
==== Adding spin containers to hold data ====
From Sams script, we see that he uses the PDB ID: 2d9j
<source lang="bash">
# Get pdf
wget http://www.rcsb.org/pdb/files/2d9j.pdb.gz
# Extract
gzip -d 2d9j.pdb.gz
</source>
We open the .pdb file in PyMOL and see that it is a NMR file with 20 states. <br>
We need to figure out how to use the command '''structure.read_pdb'''
So we open relax in the prompt, and use the help command.
<source lang="bash">
relax
# Relax start
help(structure.read_pdb)
</source>
In the help menu, it says:
<source lang="text">
read_model: If set, only the given model number(s) from the PDB file will be read. Otherwise
all models will be read. This can be a single number or list of numbers.
</source>
Now add the following line to "sam_script.py".
<source lang="python">
structure.read_pdb('2d9j.pdb', set_mol_name='hRGS7', read_model=1)
</source>
Now we are just going to try this.
<source lang="bash">
relax sam_script.py
</source>
This works fine. Lets add the next line.
== See also ==
[[Category:Tutorials]]
[[Category:Relaxation dispersion analysis]]