Skip to content

Instantly share code, notes, and snippets.

@rmatsum836
Created March 2, 2020 22:44
Show Gist options
  • Save rmatsum836/94070e302d40cde8974de4697b0accfb to your computer and use it in GitHub Desktop.
Save rmatsum836/94070e302d40cde8974de4697b0accfb to your computer and use it in GitHub Desktop.
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)
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment