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How to find non-parametrised bonds?

#591ClosediGulitch 创建于 2024-10-29
I
iGulitchcommented
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!
关闭于 2025-01-22 2 条评论