From chemistry-request@ccl.net Mon Jun 20 23:25:21 2005 Received: from mercury.chem.pitt.edu (mercury.chem.pitt.edu [136.142.60.100]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5L3PG4M015354 for ; Mon, 20 Jun 2005 23:25:16 -0400 Received: from ringo.chem.pitt.edu (localhost.localdomain [127.0.0.1]) by mercury.chem.pitt.edu (Postfix) with SMTP id 44889484A for ; Mon, 20 Jun 2005 22:09:59 -0400 (EDT) Received: from 200.165.141.250 (SquirrelMail authenticated user gustavo) by mercury.chem.pitt.edu with HTTP; Mon, 20 Jun 2005 22:09:59 -0400 (EDT) Message-ID: <4109.200.165.141.250.1119319799.squirrel:at:mercury.chem.pitt.edu> Date: Mon, 20 Jun 2005 22:09:59 -0400 (EDT) Subject: Software for combinatorial generation of structures From: To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCL Readers, I am looking for a program capable of generating structures of molecules in a combinatorial way. In other words, I want to be able to give a template and a series of fragments to the program and having the program to generate all the structures that can be obtained by connecting these fragments to the template. The program should be able to write the final structures in a format that can be converted to be read by the MOPAC program for optimization of geometry. I would like to be able to run such a program in a machine with Linux or, perhaps, Windows operating systems. Any suggestions are welcome, but I would prefer a free for academia program. I have already found in the INTERNET the AUTOBUILD program that is distributed by the INTERPROBE CHEMICAL SERVICES company (http://www.interprobe.co.uk/inter/interprobe.html). Unfortunately, the AUTOBUILD program works only on Silicon Graphics machines. Thank you very much in advance. Sincerely yours, Gustavo L.C. Moura gustavo:at:mercury.chem.pitt.edu From chemistry-request@ccl.net Tue Jun 21 03:26:37 2005 Received: from caravelle.univ-lemans.fr (caravelle.univ-lemans.fr [195.221.244.4]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5L7QVQj003600 for ; Tue, 21 Jun 2005 03:26:32 -0400 Received: from alb.cristal.org (alb.univ-lemans.fr [172.16.40.56]) by caravelle.univ-lemans.fr (8.13.1/8.13.1/(CeTIC - 30/09/04)) with ESMTP id j5L6akiR002954 for ; Tue, 21 Jun 2005 08:36:47 +0200 (CEST) Message-Id: <5.2.0.9.2.20050621083132.01fc0d10 [] mel.univ-lemans.fr> X-Sender: lebail [] mel.univ-lemans.fr X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Tue, 21 Jun 2005 08:36:36 +0200 To: chemistry [] ccl.net From: Armel Le Bail Subject: Re: CCL:Software for combinatorial generation of structures In-Reply-To: <4109.200.165.141.250.1119319799.squirrel [] mercury.chem.pitt .edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Virus-Scanned: ClamAV 0.86rc1/948/Tue Jun 21 07:52:23 2005 on smart.univ-lemans.fr X-Virus-Status: Clean X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net > I am looking for a program capable of generating structures of >molecules in a combinatorial way. See a list of programs in this paper; http://journals.iucr.org/b/issues/2002/04/00/bk0108/bk0108.pdf Though they may not completely fulfill your dreams... For inorganic compounds, see: http://journals.iucr.org/j/issues/2005/02/00/cg5019/cg5019.pdf and references inside. Best wishes, Armel Le Bail From chemistry-request@ccl.net Tue Jun 21 07:46:13 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5LBkBLH023859 for ; Tue, 21 Jun 2005 07:46:11 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j5LBkBiF023858 for chemistry [] ccl.net; Tue, 21 Jun 2005 07:46:11 -0400 Date: Tue, 21 Jun 2005 07:46:11 -0400 Message-Id: <200506211146.j5LBkBiF023858 [] server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request [] ccl.net using -f From: "Walkimar, , Carneiro" To: chemistry [] ccl.net X-Web-Message-Number: 050621074457-23755 Subject: W:getting NLMO contributions to NMR tensor components from G03 X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi friends, Does anybody know how to get the NLMO contributions (following a Natural Chemical Shielding Analysis) to each element of the NMR tensors for a given atom? I am using G03. Thank you for helping me. Walkimar Carneiro walk [] vm.uff.br