AMBER Archive (2007)

Subject: AMBER: Re: missing impropers for nitros?

From: David Mobley (dmobley_at_gmail.com)
Date: Fri May 11 2007 - 19:15:11 CDT

While I'm at it, I'm also getting a warning for cyclopropyl molecules also:

NN_dimethyl_p_nitrobenzamide: No sp2 improper torsion term for ca-o-no-o
cyclopropane: No sp2 improper torsion term for cx-cx-cx-hc, cx-hc-cx-hc,
methyl_cyclopropanecarboxylate: Same as for cyclopropane
methyl_cyclopropyl_ketone: Same.

Thanks,
David

On 5/11/07, David Mobley <dmobley_at_gmail.com> wrote:
> 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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