make scan

make_scan.py

from fragbuilder import Peptide

# Create a peptide object with the sequence
# glycine-glycine-glycine.
sequence = "GGG"
pep = Peptide(sequence)

# Define a list of angles.
angles = range(-180, 180, 60)

# Double loop over phi/psi angles in the desired range.
for psi in angles:
  for phi in angles:

    # Set the second (leucine) residue to (phi, psi).
    pep.set_bb_angles(2, [phi, psi])

    # Print the energy of the peptide in this state.
    # This is of course just an example.
    print pep.get_energy()

    # Save each conformation.
    pep.write_xyz("pep_%04i_%04i.xyz" % (phi, psi))