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The SMIRKS pattern for a nitro group is [#7X3$(*~[#8X1])$(*~[#8X1])] we could or it so the smirks was [*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]),#7X3$(*~[#8X1])$(*~[#8X1]):3]~[*:4] but that is getting really complicated, I vote we just add a line for the specific nitro-CT torsions
It seems smirnoff doesn't have anything for torsions with a tetravalent carbon next to a nitro group
Such as:
In parm@frosst, these for atoms are CT
CTN2~O2 which get the more generic torsion X-CT-N2-XHere is the X-CT-N2-X torsion in smirff:
The SMIRKS pattern for a nitro group is
[#7X3$(*~[#8X1])$(*~[#8X1])]
we could or it so the smirks was[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]),#7X3$(*~[#8X1])$(*~[#8X1]):3]~[*:4]
but that is getting really complicated, I vote we just add a line for the specific nitro-CT torsionsThe text was updated successfully, but these errors were encountered: