The example below builds a small model from primary sequence alone, and makes it alpha-helical.
#!python # Example for Model.build_sequence(), secondary_structure.Alpha() from modeller import * from modeller.optimizers import ConjugateGradients # Set up environment e = Environ() e.libs.topology.read('${LIB}/top_heav.lib') e.libs.parameters.read('${LIB}/par.lib') # Build an extended chain model from primary sequence, and write it out m = Model(e) m.build_sequence('GSCASVCGV') m.write(file='extended-chain.pdb') # Make stereochemical restraints on all atoms allatoms = Selection(m) m.restraints.make(allatoms, restraint_type='STEREO', spline_on_site=False) # Constrain all residues to be alpha-helical # (Could also use m.residue_range() rather than m.residues here.) m.restraints.add(secondary_structure.Alpha(m.residues)) # Get an optimized structure with CG, and write it out cg = ConjugateGradients() cg.optimize(allatoms, max_iterations=100) m.write(file='alpha-helix.pdb')