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Hello!
The code :
mol = mbuild.load('<name>.pdb') ff = foyer.Forcefield(name = 'oplsaa') mol_ff = ff.apply(mol)
gives :
Exception: Parameters have not been assigned to all bonds. Total system bonds: <N>, Parametrized bonds: <M>
How can I find between which atoms there are bonds that Foyer can't parametrise?
Thanks!
The text was updated successfully, but these errors were encountered:
Figured it out myself :
>>> mol = mbuild.load(<file name>) >>> ff = foyer.Forcefield(name = 'oplsaa') >>> mol_ff = ff.apply(mol, assert_bond_params = False, assert_angle_params = False, assert_dihedral_params = False, verbose = True)
gives a complete list of bonds, angles & dihedrals that aren't parametrised.
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Hello!
The code :
gives :
How can I find between which atoms there are bonds that Foyer can't parametrise?
Thanks!
The text was updated successfully, but these errors were encountered: