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gmso FF periodic dihedrals and impropers yield a unyt_quantity or unyt_array

Open bc118 opened this issue 2 years ago • 0 comments

gmso FF periodic dihedrals and impropers yield a unyt_quantity or unyt_array.

unyt_quantity : if only 1 periodic value is provided (1 n-value per dihedral/improper). See the gmso_benzene_GAFF_1_n_values.txt for an example.

unyt_array : if only 2 or more periodic value is provided (>2 n-value per dihedral/improper). See the gmso_benzene_GAFF_mulit_n_values.txt for an example.

gmso_benzene_GAFF_1_n_values.txt gmso_benzene_GAFF_multi_n_value.txt

We may want to move all of them to the unyt_array for the GMSO FF periodic dihedrals and improper because it will make the engine writers less complicated and easier for the users to understand.

bc118 avatar Sep 16 '22 20:09 bc118