Re: parameters for nitro group

From: David A. Case <case.scripps.edu>
Date: Tue, 13 May 2003 09:45:02 -0700

On Tue, May 13, 2003, Shixiang Yan wrote:
>
> I was wondering if anyone has developed the parameters for nitro group,
> NO2, preferable attached to aromatic ring system. Many thanks, Yan
>

The GAFF (general amber force field) should work for situations like this.
See Chap. 4 of the Users' Manual.

..good luck...dac 

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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Tue May 13 2003 - 17:53:02 PDT
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