AMBER Archive (2003)

Subject: Re: parameters for nitro group

From: David A. Case (case_at_scripps.edu)
Date: Tue May 13 2003 - 11:45:02 CDT

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_at_scripps.edu
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