[ase-users] Error in the documentation "constraints"

[Alessandro Pirrotta]

Dear ASE users,

I found an error in the documentation on optimisation with constraints.
https://wiki.fysik.dtu.dk/ase/ase/constraints.html

Under FixInternal on can find a code example:

1 >>> bond1 = [1.20, [1, 2]]
2 >>> angle_indices1 = [2, 3, 4]
3 >>> dihedral_indices1 = [2, 3, 4, 5]
4 >>> angle1 = [atoms.get_angle(angle_indices1), angle_indices1]
5 >>> dihedral1 = [atoms.get_dihedral(dihedral_indices1),
  ...              dihedral_indices1]
6 >>> c = FixInternals(bonds=[bonds1], angles=[angles1],
  ...                  dihedrals=[dihedral1])
7 >>> atoms.set_constraint(c)

However line 6 should be:

6 >>> c = FixInternals(atoms, bonds=[bonds1], angles=[angles1],
  ...                  dihedrals=[dihedral1])

Cheers
——
Alessandro Pirrotta
PhD student



Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>
http://nano.ku.dk/english/research/nanochemistry/solomon_group/
www.ki.ku.dk<http://www.ki.ku.dk/>

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