From chemistry-request@www.ccl.net Mon Oct 26 02:16:22 1998 Received: from rutchem.rutgers.edu (rutchem.rutgers.edu [128.6.1.216]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA16448 Mon, 26 Oct 1998 02:16:21 -0500 (EST) Received: from localhost (yong@localhost) by rutchem.rutgers.edu (8.8.8/8.6.10) with SMTP id HAA16124 for ; Mon, 26 Oct 1998 07:16:22 GMT Date: Mon, 26 Oct 1998 02:16:21 -0500 (EST) From: Dayong He To: chemistry@www.ccl.net Subject: References and programs to generate protein sequence. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am looking for references and codes to generate protein sequences at the fully atomistic level, any idea will be appreciated. Thanks a lot. Dayong ================================= Department of Chemistry Rutgers University Piscataway, NJ 08855 Tel: (732)445-4619(o), Email: yong@rutchem.rutgers.edu ================================ From chemistry-request@www.ccl.net Mon Oct 26 03:31:51 1998 Received: from mbox.chem.unisa.it (root@[193.205.169.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA16810 Mon, 26 Oct 1998 03:31:47 -0500 (EST) Received: from chem.unisa.it ([193.205.169.112]) by mbox.chem.unisa.it (8.7.5/8.7.3) with ESMTP id GAA06125 for ; Sun, 25 Oct 1998 06:32:36 +0100 Message-ID: <3634342C.E0A3209B@chem.unisa.it> Date: Mon, 26 Oct 1998 09:34:52 +0100 From: Pino Milano Reply-To: pino@chem.unisa.it Organization: Department of Chemistry X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: ab-initio calculation on conjugated Dienes Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I would appreciate to receive some informations about ab-inito or DFT calculations on dienes or dienes conjugated. In particular on eta3 (allylic) and eta1 (sigma) equilibria tipical of these system when they are bounded to metals. Thanks in advance Pino ====================== Pino Milano University of Salerno ITALY e-mail pino@jsbach.dichi.unina.it ====================== From chemistry-request@www.ccl.net Mon Oct 26 08:52:27 1998 Received: from sg2-rsa.univ-reims.fr (sg2-rsa.univ-reims.fr [194.199.64.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA17985 Mon, 26 Oct 1998 08:52:12 -0500 (EST) Received: from localhost (chanteau@localhost) by sg2-rsa.univ-reims.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id OAA22497 for ; Mon, 26 Oct 1998 14:48:33 +0100 Date: Mon, 26 Oct 1998 14:48:30 +0100 (CET) From: Frederic Chanteau To: chemistry@www.ccl.net Subject: thanks Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I am writing to thank all those people who have responded to my previous e-mail and who have gived me precious help... thank to: Mr. PETITJEAN Laurent Mr. Peeter.BURK Md. Jamal Uddin Mr. Robert Zellmer Md. Windus Theresa L Mr. LIANG Lou Mr. Huff Tom Mr. Carlos Sosa ******************************************************************************** CHANTEAU Frederic, UFR SCIENCES EXACTES ET NATURELLES, CAMPUS DU MOULIN DE LA HOUSSE, 51100 REIMS ******************************************************************************** From chemistry-request@www.ccl.net Mon Oct 26 09:17:17 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA18217 Mon, 26 Oct 1998 09:17:17 -0500 (EST) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0.1) with ESMTP id PAA27484 for ; Mon, 26 Oct 1998 15:17:22 +0100 (MET) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0.1) with SMTP id PAA14912 for ; Mon, 26 Oct 1998 15:15:28 +0100 (MET) Received: by styx.bruyeres.cea.fr (CEANET-1.1+) id AA14349; Mon, 26 Oct 1998 15:17:14 +0100 Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma014307; Mon Oct 26 15:16:30 1998 Received: from ripault.cea.fr (manse.ripault.cea.fr [132.165.32.9]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id PAA25734 for ; Mon, 26 Oct 1998 15:14:32 +0100 Received: from manse.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with SMTP id PAA03730 for ; Mon, 26 Oct 1998 15:16:29 +0100 Sender: mathieu@ripault.cea.fr Message-Id: <3634843A.4A0738F8@ripault.cea.fr> Date: Mon, 26 Oct 1998 14:16:26 +0000 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: ?Ref.needed: ESFF & PEOE Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Dear CCLers, I am looking for a reference describing ESFF. In a paper in JACS reporting applications of this force field, a reference to the force field itself was: S. Shi, L. Yan, J. Shaulski and T. Tacher, to appear. Unfortunately I cannot find this reference so far. Thank you for any information. Regards -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 From chemistry-request@www.ccl.net Mon Oct 26 09:26:46 1998 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA18315 Mon, 26 Oct 1998 09:26:32 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA10669; Mon, 26 Oct 98 21:25:17 -0800 Date: Mon, 26 Oct 1998 21:25:15 -0800 (PST) From: Gao Feng To: chemistry@www.ccl.net Subject: To search Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi,All members: I am searching a program which has the function of fragment growing of peptide.Thanks! From chemistry-request@www.ccl.net Mon Oct 26 17:44:30 1998 Received: from mailjay.creighton.edu (mailjay.creighton.edu [147.134.2.126]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA24157 Mon, 26 Oct 1998 17:44:28 -0500 (EST) From: crwatts@creighton.edu Received: from bluejay.creighton.edu (bluejay.creighton.edu [147.134.2.20]) by mailjay.creighton.edu (8.8.6 (PHNE_14041)/8.8.6) with SMTP id QAA10221 for ; Mon, 26 Oct 1998 16:44:28 -0600 (CST) Date: Mon, 26 Oct 1998 16:44:27 -0600 (CST) To: Computational Chemistry List Subject: mdcorrp2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL Members: I have a small question with respect to the program mdcorrp2 for the calculation of order parameters in the AMBER 5.0 program package. I keep getting the following error /usr2/AMBER/exe/mdcorrp2 -c HEGF.CH.mdcorrp2.in < HEGF.mdextract.CH.vectors close: No such file or directory apparent state: unit 12 named last format: Unit 12 is a sequential formatted external file *** Execution Terminated (2) *** Does anyone know why I am getting this error and what the solution is. The program has been run on a SGI Challenge M series with R8000 processor and IRIX 6.2 Regards, Charles R. Watts, Ph.D. ************************************ Research Consultant * * Department of Biomedical Sciences * An appeaser is one who feeds * Creighton University * a crocodile, hoping it will eat * School of Medicine * him last. * 2500 California Plaza * * Omaha, NE 68178 * -Winston Churchill * phone: (402) 280-2210 * * Fax: (402) * * E-Mail: crwatts@bluejay.creighton.edu ************************************