From chemistry-request@server.ccl.net Sat Feb 9 14:42:35 2002 Received: from mercury.sunesis.com ([64.240.200.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g19JgYc22873 for ; Sat, 9 Feb 2002 14:42:35 -0500 Received: from apollo.sunesis.com ([192.168.1.17]) by mercury.sunesis.com with Microsoft SMTPSVC(5.0.2195.2966); Sat, 9 Feb 2002 11:42:12 -0800 Date: Sat, 9 Feb 2002 11:46:11 -0800 (PST) From: "Warren L. DeLano" To: chemistry@ccl.net Subject: Molecular Sculpting Video Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-OriginalArrivalTime: 09 Feb 2002 19:42:12.0968 (UTC) FILETIME=[DED8B680:01C1B1A1] Friends, I've updated the animation at the top of the PyMOL Web page to show a demonstration of PyMOL 0.78's new building and molecular sculpting features. Please take a look when you get a chance... http://pymol.sf.net Cheers, Warren L. DeLano, Ph.D. DeLano Scientific From chemistry-request@server.ccl.net Sat Feb 9 12:40:34 2002 Received: from rwcrmhc52.attbi.com ([216.148.227.88]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g19HeYc21589 for ; Sat, 9 Feb 2002 12:40:34 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc52.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020209174012.DXLT1147.rwcrmhc52.attbi.com@C1353359A>; Sat, 9 Feb 2002 17:40:12 +0000 Reply-To: From: "Mark Thompson" To: Subject: (retry) Call for interesting orbital art and other surfaces Date: Sat, 9 Feb 2002 09:40:55 -0800 Message-ID: <001201c1b190$ece06360$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 (apologies for the re-post! Here it is again with the correct email address) We would like to collect examples of interesting orbital art and other surfaces generated by the users of ArgusLab for display on our website. Please submit your examples; the stranger and more interesting looking the better. Format: 1. JPEG and GIF only please (no bitmaps). 2. Limit the size to less than 200 Kbytes. 3. Include some details about the structure; name, type of surface, calculation method, etc. 4. (optional)Include your name and contact information if you wish. email your examples to: art@planaria-software.com Thanks! Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. You can download ArgusLab 3.0 at http://www.arguslab.com ================================= From chemistry-request@server.ccl.net Sat Feb 9 12:25:28 2002 Received: from rwcrmhc53.attbi.com ([204.127.198.39]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g19HPSc21420 for ; Sat, 9 Feb 2002 12:25:28 -0500 Received: from C1353359A ([12.228.114.158]) by rwcrmhc53.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020209172506.BORN2951.rwcrmhc53.attbi.com@C1353359A>; Sat, 9 Feb 2002 17:25:06 +0000 Reply-To: From: "Mark Thompson" To: Subject: Call for interesting orbital art and other surfaces Date: Sat, 9 Feb 2002 09:25:49 -0800 Message-ID: <000201c1b18e$d13d9170$0300a8c0@attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 We would like to collect examples of interesting orbital art and other surfaces generated by the users of ArgusLab for display on our website. Please submit your examples; the stranger and more interesting looking the better. Format: 1. JPEG and GIF only please (no bitmaps). 2. Limit the size to less than 200 Kbytes. 3. Include some details about the structure; name, type of surface, calculation method, etc. 4. (optional)Include your name and contact information if you wish. email your examples to: art@planaria-softare.com Thanks! Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. You can download ArgusLab 3.0 at http://www.arguslab.com ================================= From chemistry-request@server.ccl.net Sun Feb 10 20:18:38 2002 Received: from prserv.net ([32.97.166.34]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1B1Icc32555 for ; Sun, 10 Feb 2002 20:18:38 -0500 Received: from attglobal.net (slip-12-64-84-114.mis.prserv.net[12.64.84.114]) by prserv.net (out4) with SMTP id <2002021101182320401i44b1e>; Mon, 11 Feb 2002 01:18:23 +0000 Message-ID: <3C66D89B.BC7D3E93@attglobal.net> Date: Sun, 10 Feb 2002 20:31:23 +0000 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.73 [en]C-CCK-MCD NSCPCD473 (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Overlap and Dipole software Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLers, Could someone suggest a place for code for computing overlap and dipole matrix elements over Slater orbitals, or gaussian fits to Slaters, or contracted gaussians? Thanks! John McKelvey From chemistry-request@server.ccl.net Sun Feb 10 16:05:43 2002 Received: from puck.reed.edu ([134.10.2.8]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1AL5hc09621 for ; Sun, 10 Feb 2002 16:05:43 -0500 Received: (qmail 13418 invoked from network); 10 Feb 2002 21:05:00 -0000 Received: from rosencrantz.reed.edu (134.10.2.31) by puck.reed.edu with SMTP; 10 Feb 2002 21:05:00 -0000 Message-id: <4534135@rosencrantz.reed.edu> Date: 10 Feb 2002 13:05:26 PST From: Alan.Shusterman@directory.reed.edu (Alan Shusterman) Subject: Announcement: Electron density @ BCCE To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/enriched Content-Disposition: inline Symposium: "What Can We Teach (and Learn) with Electron Density?" at 17th Biennial Conference on Chemical Education Dear colleagues: Chemistry teachers have traditionally used orbital-based concepts to describe electron behavior in atoms and molecules. However, computer-generated descriptions of electron density distributions (for example, electron density isosurfaces and electrostatic potential maps) may offer a simpler way to talk about electronic structure. General chemistry and organic chemistry textbooks now feature pictures of electron density models, and a recent undergraduate-level book, "Chemical Bonding and Molecular Geometry" by Gillespie & Popelier, shows how molecular geometry can be interpreted from an electron density perspective. Research scientists are also relying more and more on electron density-based concepts (for example, Atoms-In-Molecules, density functional calculations, etc.) to build models and explain computational results. If you are interested in the ways electron density-based models can be used to teach chemistry, I encourage you to attend, and even submit a paper for, the following one-day symposium: "What Can We Teach (and Learn) with Electron Density?" This symposium is being offered as part of the 17th Biennial Conference on Chemical Education (BCCE) Western Washington University Bellingham, WA July 28-August 1, 2002. The deadline for submitting a paper is February 26 (25?), 2002. More information about the symposium and the 17th BCCE can be found at: http://chem.wwu.edu/acs/bcce/index.html Please email me if you have specific questions about this symposium. -Alan ==== Alan Shusterman Department of Chemistry Reed College 3203 S.E. Woodstock Blvd. Portland, OR 97202 503-771-1112, ext. 7699