From orgk2-a.sundin@macpost.lu.se  Wed Dec  9 20:24:11 1992
Subject: Input structure to AM1
To: CHEMISTRY@ccl.net
From: Anders.Sundin@orgk2.lth.se
Date: Wed, 9 Dec 92 19:24:11 +0100
Message-Id: <921209.192411.1254@macpost.lu.se>


Dear netters,

I have a question about structures used as input to semi-empirical
(or ab initio programs).

Is it more correct to do a (usually "better") MM2 energy minimization
than to do an AM1 energy minimization on a structure before calculating
its semi-empirical (AM1) properties?

In my case the coordinates of the energy minimized flavones from AM1 and
MM2 were very similar, superimposition gave an RMS of fit of 0.076 A.

Thanks!

--
 Anders Sundin                e-mail: Anders.Sundin@orgk2.lth.se
 Organic Chemistry 2                  sundinKC@dna.lth.se
 Lund University                      ok2aps@seldc52.bitnet
 P.O. Box 124                 voice:  +46 46 104130
 S-22100 Lund, Sweden         fax:    +46 46 108209