from ATK.KohnSham import *

# Import 3-octanol XYZ-file 
from import_xyz import *
(new_vnl_elements,new_vnl_positions) = importXYZFile ('3-octanol.xyz')

# Create NanoLanguage molecule
new_vnl_molecule = MoleculeConfiguration(
    elements=new_vnl_elements,
    cartesian_coordinates=new_vnl_positions*Angstrom
    )

# Save in VNL file    
vnlfile = VNLFile('3-octanol.vnl')
vnlfile.addToSample(new_vnl_molecule,'3-octanol')