AMBER Archive (2007)

Subject: Fwd: AMBER: missing impropers for nitros?

From: David Mobley (dmobley_at_gmail.com)
Date: Mon May 21 2007 - 10:47:04 CDT

Dear Junmei,

Can I get your help here? I'm just trying to figure out if I need to
be deriving an improper torsion for gaff nitros, or if the warning is
ignorable, or...

Thanks,
David

---------- Forwarded message ----------
From: David Mobley <dmobley_at_gmail.com>
Date: May 11, 2007 5:03 PM
Subject: AMBER: missing impropers for nitros?
To: Junmei Wang <jwang_at_encysive.com>, amber_at_scripps.edu

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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