Make torsions next to nitro groups consistent

openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

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Make torsions next to nitro groups consistent #77

Open bannanc opened 6 years ago

bannanc commented 6 years ago

When typing emolecules, I came across this anomaly.

Only one torsion in this nitro group next two an N-N bond was missing which means we have a torsion for the [#8-1:1]-[#7+1:2]-[#7:3]-[#6:4] part, but not the double bonded part. SMIRNOFF shouldn't treat the two O~N bonds differently so we need to investigate why they're being treated asymmetrically.