Trusted, Bureaucrats
1,382
edits
Changes
Jump to navigation
Jump to search
'''01_read_pdb.py'''{| class="mw-collapsible mw-collapsed wikitable"! See file content|-|<source lang="python"># Python module imports.from time import asctime, localtimeimport os # relax module imports.from auto_analyses.dauvergne_protocol import dAuvergne_protocol # Set up the data pipe.####################### # The following sequence of user function calls can be changed as needed.: # Create the data pipe[https://github.bundle_name = "mf (%s)" % asctime(localtime())name = "origin"pipecom/tlinnet/relax_modelfree_scripts/blob/master/01_read_pdb.create(name, 'mf', bundle=bundle_name) # Load the PDB filepy 01_read_pdb.structure.read_pdb('energy_1.pdb', set_mol_name='TEMP', read_model=1) # Set up the 15N and 1H spins (both backbone and Trp indole sidechains).structure.load_spins('@N', ave_pos=True)structure.load_spins('@NE1', ave_pos=True)structure.load_spins('@H', ave_pos=True)structure.load_spins('@HE1', ave_pos=True) # Assign isotopesspin.isotope('15N', spin_id='@N*')spin.isotope('1H', spin_id='@H*')</source>|}py]
First we just want to test to read the PDB file.
Run with
