From chemistry-request@ccl.net Fri Aug 13 03:36:01 2004 Received: from web40625.mail.yahoo.com (web40625.mail.yahoo.com [66.218.92.54]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i7D8a0ZV008979 for ; Fri, 13 Aug 2004 03:36:00 -0500 Message-ID: <20040813082657.93171.qmail~at~web40625.mail.yahoo.com> Received: from [139.19.34.3] by web40625.mail.yahoo.com via HTTP; Fri, 13 Aug 2004 01:26:57 PDT Date: Fri, 13 Aug 2004 01:26:57 -0700 (PDT) From: Skull Crossbones Subject: Freeware for molecular surface and surface normals To: chemistry~at~ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Is there any freeware that can generate a molecular surface, surface normals and indicate covexity/ concavity of the surface? Thanks in advance __________________________________ Do you Yahoo!? Yahoo! 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We finish. http://promotions.yahoo.com/new_mail From chemistry-request@ccl.net Thu Aug 12 15:27:59 2004 Received: from molsoft.com (mail.molsoft.com [64.186.242.98]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7CKRwi6028824 for ; Thu, 12 Aug 2004 15:27:58 -0500 Received: from samba.molsoft.com (samba.molsoft.com [64.186.242.112]) by molsoft.com (8.12.8/8.12.8) with ESMTP id i7CKZt3v023469 for ; Thu, 12 Aug 2004 13:35:56 -0700 Date: Thu, 12 Aug 2004 13:35:55 -0700 (PDT) From: Molsoft LLC To: chemistry_at_ccl.net Subject: Comp Chem Software and Workshop Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.2 required=7.5 tests=DEAR_SOMETHING autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Sir or Madam, Molsoft LLC (www.molsoft.com) would like to bring to your attention a FREE bioinformatics, computational biology and chemistry software tool called ICM BROWSER. Some of the highlights of this easy to use graphical user interface program are: - a powerful structure database (PDB) search and visualization tool - sequence analysis - color, annotate and edit sequence alignments - structure annotation - molecular graphics and movies To download please register by going to our support center at: http://www.molsoft.com/support We would also like to invite you to a workshop on the use of our software on October 21st . 22nd in La Jolla CA. This course is entitled .in silico Drug Discovery. and will cover protein modeling, docking, simulations, virtual ligand screening and cheminformatics with an emphasis on kinase, G-protein coupled receptor and ion channel drug discovery. The course consists of lectures, demonstrations and .hands-on. computational experiments. Our main package called ICM-PRO enables more advanced bioinformatics, structural genomics and structure-based drug design applications such as: - Protein modeling . build models based on homology. - Protein docking . small molecule and protein-protein. - Simulations . Monte Carlo. - Cheminformatics . drug design, compound analysis. - Powerful bioinformatics scripting language Please visit our website at www.molsoft.com for more details or e mail info_at_molsoft.com or call (858) 625 2000 ext.108. MolSoft is a San Diego company that is a primary source of new breakthrough technologies in computational chemistry and biology. Molsoft is committed to solving intellectually challenging problems in drug discovery and computational biology. From chemistry-request@ccl.net Fri Aug 13 10:01:53 2004 Received: from TheWorld.com (pcls1.std.com [192.74.137.141]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7DF1oib023084 for ; Fri, 13 Aug 2004 10:01:50 -0500 Received: from world.std.com (root:at:world-e.std.com [69.38.147.5]) by TheWorld.com (8.12.8p1/8.12.8) with ESMTP id i7DEvLFg003138 for ; Fri, 13 Aug 2004 10:57:23 -0400 Received: (from jle@localhost) by world.std.com (8.12.8p1/8.12.8) id i7DEuFn1029239 for chemistry:at:ccl.net; Fri, 13 Aug 2004 10:56:15 -0400 (EDT) Date: Fri, 13 Aug 2004 10:56:15 -0400 (EDT) From: Joe M Leonard Message-Id: <200408131456.i7DEuFn1029239:at:world.std.com> To: chemistry:at:ccl.net Subject: Mac PB 12"/flat screen monitor X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Folks, has anybody connected a flat screen monitor to a PB 12" (aluminum mini-DVI) without purchasing one from Apple? Vendors like Viewsonic, NEC, Sony, ...? If so, what kind(s) of cabling is required, and are there any models to look for or avoid? I'd like to get a 17" or larger, and figure others have trod this ground ahead of me... Thanks in advance! Joe Leonard jle:at:theworld.com From chemistry-request@ccl.net Thu Aug 12 12:25:26 2004 Received: from avmx.iitkgp.ernet.in (avmx.iitkgp.ernet.in [203.197.98.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7CHPNn5015669 for ; Thu, 12 Aug 2004 12:25:24 -0500 Received: from cts.iitkgp.ernet.in (localhost [127.0.0.1]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id WAA28324 for ; Thu, 12 Aug 2004 22:52:45 -0500 (GMT) X-Authentication-Warning: iitkgp.iitkgp.ernet.in: iscan owned process doing -bs Received: from cts.iitkgp.ernet.in (localhost.localdomain [127.0.0.1]) by cts.iitkgp.ernet.in (8.12.8/8.12.8) with ESMTP id i7CGpSOg007477 for ; Thu, 12 Aug 2004 22:21:28 +0530 Received: from localhost (utpal@localhost) by cts.iitkgp.ernet.in (8.12.8/8.12.8/Submit) with ESMTP id i7CGpJfn007473 for ; Thu, 12 Aug 2004 22:21:28 +0530 Date: Thu, 12 Aug 2004 22:21:19 +0530 (IST) From: utpal sarkar To: chemistry/at/ccl.net Subject: Gaussian optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL Users, I want to get the ground state optimised structure of ortho,meta and para nitrochlorobenze. I am using gaussian 03 and uses # b3lyp/6-31g* opt freq geom=connectivity in the route section But every time I am getting one imaginary frequency. Can anybody suggest me how I can avoid this. I have tried with HF/6-31g* also. Thanking you in advance With regards Utpal Sarkar -- There are living systems, there is no "living matter". ***************************************** This Mail is Certified to be Virus Free. CIC Network Security Group, IIT Kharagpur ***************************************** From chemistry-request@ccl.net Fri Aug 13 20:48:06 2004 Received: from smtp3.es.uci.edu (smtp3.es.uci.edu [128.200.80.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7E1m430009557 for ; Fri, 13 Aug 2004 20:48:05 -0500 Received: from [192.168.0.4] (vp081042.reshsg.uci.edu [128.195.81.42]) (authenticated bits=0) by smtp3.es.uci.edu (8.12.8/8.12.8) with ESMTP id i7E1tn1O000566 (version=TLSv1/SSLv3 cipher=DES-CBC3-SHA bits=168 verify=NOT); Fri, 13 Aug 2004 18:55:53 -0700 X-UCInetID: mengjueh User-Agent: Microsoft-Entourage/11.0.0.040405 Date: Fri, 13 Aug 2004 18:55:32 -0700 Subject: Re: CCL:Mac PB 12"/flat screen monitor From: Mengjuei Hsieh To: Joe M Leonard , CCL Message-ID: In-Reply-To: <200408131456.i7DEuFn1029239(at)world.std.com> Organization: University of California, Irvine Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Joe A mini-DVI to DVI and a mini-DVI to VGA connector do come with your PB 12" (Al mini-DVI) purchase. MJ On 8/13/04 7:56 AM, Joe M Leonard at jle(at)world.std.com wrote: > Folks, has anybody connected a flat screen monitor to a PB 12" (aluminum > mini-DVI) without purchasing one from Apple? Vendors like Viewsonic, > NEC, Sony, ...? If so, what kind(s) of cabling is required, and are > there any models to look for or avoid? I'd like to get a 17" or larger, > and figure others have trod this ground ahead of me... > Thanks in advance! > Joe Leonard > jle(at)theworld.com