From chemistry-request@server.ccl.net Mon Mar 31 06:40:16 2003
Received: from netra.ksu.edu.sa ([212.138.39.67])
	by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2VBeDs02545
	for <chemistry@ccl.net>; Mon, 31 Mar 2003 06:40:14 -0500
Received: from sun1.ksu.edu.sa (localhost [127.0.0.1])
	by netra.ksu.edu.sa (8.11.6+Sun/8.11.6) with ESMTP id h347cTB17499
	for <chemistry@ccl.net>; Mon, 31 Mar 2003 14:38:30 -1700 (Mideast/Riyadh)
Received: from localhost (najallal@localhost) by sun1.ksu.edu.sa (8.9.0/8.7.3) with SMTP id OAA27344 for <chemistry@ccl.net>; Mon, 31 Mar 2003 14:39:16 -0300 (GMT)
Date: Mon, 31 Mar 2003 14:39:16 -0300 (GMT)
From: "Nada A Al-Jallal   Sci. College Malaz" <najallal@ksu.edu.sa>
X-Sender: najallal@sun1
To: chemistry@ccl.net
Subject: conformational search of cation metal complexes
Message-ID: <Pine.SOL.3.96.1030331143332.26994A-100000@sun1>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII


Dear CCl members:

I did conformationl search on a cyclic molecule using the MM3 method which
went ok. Then I wanted to do conformational search on the alkali metal
complexes with this cyclic molecule but I found the the program doing the
conformational search, CAChe, places the alkali metal cation at about 5
angstrom from the molecule ring, although experimentlly and ab initio
calculations predicts only 2-3 angstrom. 

My question is just to make sure the the problem is that the MM3 method is
not able to handle cation metal complexes. Any suggestions to go around
this problem, I mean doing conformational search of cation metal
complexes, is most appreciated.

Best regards,

Nada Al-Jallal