2 """This script shows how to represent a system at multiple scales and do basic sampling.
19 components = [
"Rpb1",
"Rpb2",
"Rpb3",
"Rpb4"]
20 colors = [0.1,0.9,0.5,0.8]
31 for n
in range(len(components)):
32 print(
'PMI: setting up',components[n],
'1WCM:'+chains[n])
33 mol = st.create_molecule(
35 sequence=seqs[
'1WCM:'+chains[n]],
40 mol.add_representation(atomic,
43 mol.add_representation(mol[:]-atomic,
44 resolutions=[beadsize],
62 dof.create_rigid_body(mol,
63 nonrigid_parts=mol.get_non_atomic_residues(),
66 nonrigid_max_trans=0.1)
77 output_objects.append(cr)
83 output_objects.append(evr)
92 dof.optimize_flexible_beads(100)
97 crosslink_restraints=crs,
98 monte_carlo_sample_objects=dof.get_movers(),
99 global_output_directory=
'multiscale_output/',
100 output_objects=output_objects,
101 monte_carlo_steps=10,
102 number_of_best_scoring_models=0,