From MAILER-DAEMON@www.ccl.net Wed Mar 6 15:32:44 1996 Received: from schiele for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.1/950822.1) id PAA24259; Wed, 6 Mar 1996 15:27:47 -0500 (EST) Received: by schiele (950911.SGI.8.6.12.PATCH825/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id VAA00585; Wed, 6 Mar 1996 21:26:04 +0100 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9603062126.ZM583@schiele> Date: Wed, 6 Mar 1996 21:26:00 +0100 Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: ANNOUNCE: New WWW GIF/PNG 2D Structure Plot Service Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit I am proud to announce that a new free 2D structure plot GIF and PNG image generation service for chemical compounds is now operating at http://schiele.organik.uni-erlangen.de/services/gif.html The Web page contains a forms interface: You specify desired image size, style, colors, header and footer texts etc. and provide a SMILES string or a file (Molfile, SDF, Smiles, SMD4, XYZ, PDB, 441, Compass, CTX, CACTVS Ascii, Chiron CIF) as structure source. You obtain your image immediately as reply if the file can be processed. The image generation routines are geared toward drug-sized compounds and produce real 2D structure drawings, not 3D structure images or simple 2D projections from 3D. If you don't supply 2D display coordinates in your input data, they will be computed. These images are basically intended to be put on HTML Web pages, but you are free to use them for any purpose. I'd like to hear about experiences, problems and suggestions for improvement. BTW: Can somebody mail me please some Sybyl Molfiles (MOL and MOL2)? I need some more test data from external sources to support this format. -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu From separk@pollux.usc.edu Wed Mar 6 17:32:46 1996 Received: from pollux.usc.edu for separk@pollux.usc.edu by www.ccl.net (8.7.1/950822.1) id RAA25976; Wed, 6 Mar 1996 17:25:01 -0500 (EST) Received: (from separk@localhost) by pollux.usc.edu (8.7.2/8.7.2/usc) id OAA12393; Wed, 6 Mar 1996 14:24:59 -0800 (PST) Date: Wed, 6 Mar 96 14:24:59 PST From: "S. Park" To: CHEMISTRY@www.ccl.net Cc: separk@pollux.usc.edu Subject: free codes for molecular mechanics? Message-ID: Hello, I would like to learn molecular mechanics by trying publicly available codes with some data. Could anyone kindly tell me where I could find simple (free) codes that I can start with? Specifically, I would like to have some experience on force field calculation and I wonder if there are ftp sites (web sites) where I could find parameters for the calculation. Thank you very much for your time! Regards, Seongbin Park (separk@pollux.usc.edu) From mjchoi@indigo2.kist.re.kr Wed Mar 6 21:32:48 1996 Received: from indigo2.kist.re.kr for mjchoi@indigo2.kist.re.kr by www.ccl.net (8.7.1/950822.1) id UAA28007; Wed, 6 Mar 1996 20:47:48 -0500 (EST) Received: from indigo2 by indigo2.kist.re.kr via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id KAA13482; Tue, 7 Mar 1995 10:53:48 -0800 Sender: mjchoi@indigo2.kist.re.kr Message-ID: <2F5CABBC.794B@indigo2.kist.re.kr> Date: Tue, 07 Mar 1995 10:53:48 -0800 From: "choi, mun-jeong" Organization: Doping control center, KIST X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: heterogeneous clusters of inert gases Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 7bit Dear netters, Does anyone know the reference(s) about heterogeneous clusters of inert gases ? I will summarize the response(s) on this. Thanks in advance. ---------------------------------------------- Mun-Jeong Choi Doping Control Center, KIST, Republic of Korea e-mail : mjchoi@kistmail.kist.re.kr