# Import the KohnSham module from ATK
from ATK.KohnSham import *

# Set up elements and positions
elm = [ Oxygen, Hydrogen, Hydrogen ]
pos = [ ( 0.000, 0.000, 0.0)*Angstrom,
        ( 0.757, 0.586, 0.0)*Angstrom,
        (-0.757, 0.586, 0.0)*Angstrom ]

# Add them to a configuration
h2o = MoleculeConfiguration(elm,pos)

# Open a VNL file and add the molecule to it
vnl_file = VNLFile('h2o.vnl')
vnl_file.addToSample(h2o, 'h2o')