Script mode - manual construction

For the masochists out there, the full molecule, residue and spin data structure can be manually constructed. For example:

# Manually create the molecule, residue, and spin containers.
molecule.create(mol_name='Ap4Aase', mol_type='protein')
residue.create(res_num=1,  res_name='GLY')
residue.create(res_num=3,  res_name='LEU')
residue.create(res_num=96, res_name='TRP')
spin.create(res_num=1,  spin_name='N')
spin.create(res_num=3,  spin_name='N')
spin.create(res_num=96, spin_name='N')
spin.create(res_num=96, spin_name='NE1')

These user functions can be repeated until the full sequence has been constructed.



The relax user manual (PDF), created 2016-10-28.