foyer
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How to find non-parametrised bonds?
trafficstars
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!