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rmatsum836/butane.py

Created March 2, 2020 22:44
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butane.py
import mbuild as mb
import foyer
from foyer import Forcefield
butane = mb.load('CCCC', smiles=True)
gomc = Forcefield('opls_gomc.xml')
typed = gomc.apply(butane, assert_dihedral_params=False)
typed.save('butane.top', overwrite=True)
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