antefoyer_example

import mbuild as mb
import foyer
import antefoyer


alkane = mb.load('CCCC', smiles=True)

packing_box = mb.Box([5, 5, 5])

# Initialize gaff force field 
gaff = foyer.forcefields.load_GAFF()

structure = gaff.apply(alkane)
structure_charge = antefoyer.ante_charges(structure, 'bcc', net_charge=0.00, multiplicity=1)

structure.save('init.gro', combine='all', overwrite=True)
structure.save('init.top', combine='all', overwrite=True)