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debug forcefield issues: unparameterized dihedrals #30

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jennyfothergill opened this issue Jan 8, 2021 · 0 comments
Open

debug forcefield issues: unparameterized dihedrals #30

jennyfothergill opened this issue Jan 8, 2021 · 0 comments

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@jennyfothergill
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To use foyer ff.apply with opv gaff, assert_dihedral_params must be set to False. Otherwise the following exception is raised:
E Exception: Parameters have not been assigned to all proper dihedrals. Total system dihedrals: 1032, Parameterized dihedrals: 486. Note that if your system contains torsions of Ryckaert-Bellemans functional form, all of these torsions are processed as propers.

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