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This repository has been archived by the owner on Jan 29, 2024. It is now read-only.
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.
The text was updated successfully, but these errors were encountered:
To use foyer
ff.apply
with opv gaff,assert_dihedral_params
must be set toFalse
. 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.
The text was updated successfully, but these errors were encountered: