From chemistry-request@ccl.net Thu May 12 13:23:21 2005 Received: from mail2.sun.ac.za (mail2.sun.ac.za [146.232.64.14]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4CHNFXg023574 for ; Thu, 12 May 2005 13:23:15 -0400 Received: from stbex08.stb.sun.ac.za ([146.232.20.108] helo=STBEVS04.stb.sun.ac.za) by mail2.sun.ac.za with esmtp (Exim 4.34) id 1DWGPH-0001Wk-0X for chemistry/at/ccl.net; Thu, 12 May 2005 18:19:27 +0200 X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5570E.5E0AC25E" Subject: CCL:Keeping coordinates fixed in g03 ONIOM calculation Date: Thu, 12 May 2005 18:19:26 +0200 Message-ID: <211FDB3BAA26EA4782DC2DA769DC0A84071644/at/STBEVS04.stb.sun.ac.za> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCL:Keeping coordinates fixed in g03 ONIOM calculation Thread-Index: AcVXDl39xWXgsGKFQ2eVSTaD1HtPbQ== From: "Crous Werner " To: X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_MESSAGE autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C5570E.5E0AC25E Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hello CCL =20 I have a problem in fixing the Cartesian coordinates in an ONIOM calculation with g03. I have used opt=3D(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. =20 Werner=20 =20 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~=20 =20 =20 ------_=_NextPart_001_01C5570E.5E0AC25E Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello CCL

I have a problem in fixing the Cartesian coordinates = in an ONIOM calculation with g03. I have used opt=3D(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=

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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