From chemistry-request@ccl.net Fri May 13 12:26:45 2005
Received: from pantheon-po08.its.yale.edu (pantheon-po08.its.yale.edu [130.132.50.50])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4DGQgHs014372
	for <chemistry|at|ccl.net>; Fri, 13 May 2005 12:26:42 -0400
Received: from ares.its.yale.edu (ares.its.yale.edu [130.132.52.16])
	by pantheon-po08.its.yale.edu (8.12.11/8.12.11) with ESMTP id j4DFEmRX018034
	(version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NOT);
	Fri, 13 May 2005 11:14:48 -0400
Received: from ares.its.yale.edu (localhost [127.0.0.1])
	by ares.its.yale.edu (8.12.11/8.12.11) with ESMTP id j4DFEm64013788;
	Fri, 13 May 2005 11:14:48 -0400
Received: from localhost (jag86@localhost)
	by ares.its.yale.edu (8.12.11/8.12.11/Submit) with ESMTP id j4DFEmR5013784;
	Fri, 13 May 2005 11:14:48 -0400
X-Authentication-Warning: ares.its.yale.edu: jag86 owned process doing -bs
Date: Fri, 13 May 2005 11:14:48 -0400 (EDT)
From: Jose Gascon <jose.gascon|at|yale.edu>
X-X-Sender: jag86|at|ares.its.yale.edu
To: "Crous Werner <wcrous|at|sun.ac.za>" <wcrous|at|sun.ac.za>
cc: chemistry|at|ccl.net
Subject: Re: CCL:Keeping coordinates fixed in g03 ONIOM calculation
In-Reply-To: <211FDB3BAA26EA4782DC2DA769DC0A84071644|at|STBEVS04.stb.sun.ac.za>
Message-ID: <Pine.LNX.4.44.0505131108270.12655-100000|at|ares.its.yale.edu>
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII
X-YaleITSMailFilter: Version 1.2b (attachment(s) not renamed)
X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed 
	version=3.0.3
X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net


Dear Werner

I am not sure if this answers your question.
To fix absolute coordinates you should put a " -1 "
as an extra column before the coordinates you want to fix.
If you want to fix internal coordinates, then using
opt=modredundant should do it.
Another thing, make sure your whole molecule
is actually not been rotated during optimization.
For that you should use the keyword nosymm.

Jose Gascon
Chemistry Department 
Yale University
jose.gascon at yale.edu
  
On Thu, 12 May 2005, Crous Werner <wcrous|at|sun.ac.za> wrote:

> Hello CCL
> 
>  
> 
> I have a problem in fixing the Cartesian coordinates in an ONIOM
> calculation with g03. I have used opt=(Modredundant) and I did give the
> correct input after the cartesian coordinates, but when I run the
> calculation my coordinates are changed in the MM-layer and do not stay
> fixed. Is it possible to fix the coordinates in g03? I would really
> appreciate any help. Thank you.
> 
>  
> 
> Werner 
> 
>  
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> 
> Werner Crous
> 
> MSc. student
> 
> Department of Chemistry and Polymer Science
> 
> University of Stellenbosch
> 
> South Africa
> 
> Tel. +27  218083779
> 
> Cell. +27 824093822
> 
> Email:wcrous|at|sun.ac.za
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
> 
>  
> 
>  
> 
>