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.gmail.com>
Date: May 11, 2007 5:03 PM
Subject: AMBER: missing impropers for nitros?
To: Junmei Wang <jwang.encysive.com>, amber.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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Received on Wed May 23 2007 - 06:07:27 PDT
