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How to find non-parametrised bonds? #591

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iGulitch opened this issue Oct 29, 2024 · 1 comment
Open

How to find non-parametrised bonds? #591

iGulitch opened this issue Oct 29, 2024 · 1 comment

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@iGulitch
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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!

@iGulitch
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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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