AMBER Archive (2007)

Subject: AMBER: missing impropers for nitros?

From: David Mobley (dmobley_at_gmail.com)
Date: Fri May 11 2007 - 19:03:55 CDT

Junmei and all,

I'm running ANTECHAMBER and LEAP to try and generate GAFF parameters
for a variety of small molecules, and I keep getting warnings about
missing improper torsions for pretty much everything with a nitro
group (for example, 1-nitrobutane gives me a warning about "No sp2
improper torsion term for c3-o-no-o".

Can anyone shed some insight here? Why is there a nitro type but no
improper torsion for these?

Thanks,
David
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