From chemistry-request@ccl.net Tue Jun 14 17:00:33 2005 Received: from zproxy.gmail.com (zproxy.gmail.com [64.233.162.198]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5EL0V5A002221 for ; Tue, 14 Jun 2005 17:00:31 -0400 Received: by zproxy.gmail.com with SMTP id 13so262828nzp for ; Tue, 14 Jun 2005 14:00:31 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:in-reply-to:mime-version:content-type:references; b=d32h8Av50iIlHKVWd2OUOK9tNC7Oo6fDUIlpXtDk+JhXB9tvw3uNiyJrlIwxLYHc8qhbmQBz96ZRj6FlBoCbhtzhN2sekLE8swH8UvcjvW6K3X4leeHDeZ8unRSdvYJKvd6yGeJyW9uMGi2UdYVKfQFBHa7lAEjquPg29iRrr/Y= Received: by 10.36.19.10 with SMTP id 10mr3886084nzs; Tue, 14 Jun 2005 14:00:30 -0700 (PDT) Received: by 10.36.7.4 with HTTP; Tue, 14 Jun 2005 14:00:30 -0700 (PDT) Message-ID: Date: Tue, 14 Jun 2005 17:00:30 -0400 From: Gustavo Seabra Reply-To: To: chemistry ~~ ccl.net Subject: Re: CCL:Modifying UFF parameters for an ONIOM calculation In-Reply-To: <211FDB3BAA26EA4782DC2DA769DC0A84071777 ~~ STBEVS04.stb.sun.ac.za> Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_21104_9574011.1118782830680" References: <211FDB3BAA26EA4782DC2DA769DC0A84071777 ~~ STBEVS04.stb.sun.ac.za> X-Spam-Status: No, score=1.5 required=5.0 tests=HTML_60_70,HTML_MESSAGE, RCVD_BY_IP,REPLY_TO_EMPTY autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net ------=_Part_21104_9574011.1118782830680 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline On 6/13/05, Crous Werner wrote: >=20 > Dear CCL >=20 > I am a student working with ONIOM in g03. Is it possible to modify the= =20 > UFF-forcefield parameters for an ONIOM calculation in g03 and what is the= =20 > input? If not, can someone perhaps give me advice on how to proceed to do= =20 > this by using other software et cetera? I could not find an answer on the= =20 > internet. I would appreciate any help. Thank you in anticipation. >=20 > Yours sincerely >=20 > Werner Crous >=20 You can specify the parameters you want. Take a look at: http://www.gaussian.com/g_ur/k_mm.htm --=20 ---------------------------------------------------------------------------= ------------------ Gustavo Seabra Postdoctoral Associate Quantum Theory Project University of Florida Registered Linux user number 381680 Say NO! to software patents: http://www.nosoftwarepatents.com ---------------------------------------------------------------------------= ------------------ If at first you don't succeed... ...skydiving is not for you. ------=_Part_21104_9574011.1118782830680 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
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Gustavo Seabra           &nb= sp;            =             Pos= tdoctoral Associate
Quantum Theory Project           &n= bsp;            = ;     University of Florida
Registered Linux user number 381680
Say NO! to = software patents: http://www.n= osoftwarepatents.com
-----------------------------------------------= ----------------------------------------------
If at first you don't succeed...
      = ;            &n= bsp;           ...sk= ydiving is not for you. ------=_Part_21104_9574011.1118782830680--