From usdccz73@ibmmail.com Fri Sep 6 08:53:30 1996 Received: from ibmmail.COM for usdccz73@ibmmail.com by www.ccl.net (8.7.5/950822.1) id IAA06537; Fri, 6 Sep 1996 08:16:50 -0400 (EDT) From: Message-Id: <199609061216.IAA06537@www.ccl.net> Received: from ibmmail by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 1547; Fri, 06 Sep 96 08:16:56 EDT Date: Fri, 06 Sep 1996 08:16:46 EDT To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: Call for papers, 1997 ACS Central Regional Meeting *** Resending note of 96-09-05 09:48 NOTE FROM: C. Qian NITC EXPR CTR CO41B1 Dow Corning Corp. SUBJECT: Call for papers, 1997 ACS Central Regional Meeting Call for Papers: A symposium titled Computational Tools for Todays Chemist will be held at 1997 ACS Central Regional meeting in Midland, Michigan during May 28 - 30, 1997. The topics include materials properties, drug design and method development using computational chemistry and molecular modeling tools. The organizers would like to focus on how the computational tools contribute to the successful applications in their research and development both in industries and academia. The due data for an abstract with 200 to 300 words in standard ACS abstract format is December 31, 1996. The organizers also need one or two invited speakers for this symposium, and welcome volunteers and suggestions about the possible candidate. Please send abstracts and questions regarding this session to: C. Peter Qian Process Engineering - CO41B1 Dow Corning Corporation Midland, MI 48686 usdccz73@ibmmail.com Tel: (517)496-6938 Fax (517)496-5121 C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994 usdccz73@ibmmail.com, Tel. (517)496-6938, Fax (517)496-5121 From glossman@overnet.com.ar Fri Sep 6 09:53:30 1996 Received: from catanga.overnet.com.ar for glossman@overnet.com.ar by www.ccl.net (8.7.5/950822.1) id JAA06799; Fri, 6 Sep 1996 09:24:52 -0400 (EDT) Received: from ppp4-005.overnet.com.ar (ppp4-005.overnet.com.ar [200.26.30.65]) by catanga.overnet.com.ar (8.7.3/8.7.3) with SMTP id KAA07396 for ; Fri, 6 Sep 1996 10:31:24 -0300 Date: Fri, 6 Sep 1996 10:31:24 -0300 Message-Id: <199609061331.KAA07396@catanga.overnet.com.ar> X-Sender: dfa953uo@atila.overnet.com.ar (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Dr. M. Daniel Glossman" Subject: computational chemistry book Dear netters: I have seen the following book referenced in several computational chemistry papers: "Experiments in Computational Organic Chemistry", W.J. Hehre, D.L. Burke, A.J. Schusterman and W.J. Pietro, Wavefunction, Irvine, CA, 1993 Can somebody send me information about how to contact the editors or a bookstore selling this book? Any address, FAX, e-mail, WWW, will be helpful. Thanks in advance Dr. M. Daniel Glossman ****************************************************************** * Dr. M. Daniel Glossman * * Universidad Nacional de Lujan * * Departamento de Ciencias Basicas * * Laboratorio de Quimica Computacional * * Cruce rutas 5 y 7 * * Casilla de Correo 221 * * (6700) Lujan * * Republica Argentina * * * * E-mail: glossman@overnet.com.ar * * rvgloss@criba.edu.ar * * Phone(home): (54-1) 5533797 * * FAX(home): (54-1) 8565963 * * Phone(work): (54-323) 23171 * * FAX(work): (54-323) 25795 * * * * ****************************************************************  From lwong@stallion.jsums.edu Fri Sep 6 11:22:01 1996 Received: from stallion.jsums.edu for lwong@stallion.jsums.edu by www.ccl.net (8.7.5/950822.1) id KAA07250; Fri, 6 Sep 1996 10:47:51 -0400 (EDT) Received: from [143.132.85.67] by stallion.jsums.edu (AIX 3.2/UCB 5.64/4.03) id AA33529; Fri, 6 Sep 1996 09:50:07 -0500 Message-Id: <9609061450.AA33529@stallion.jsums.edu> To: "chemistry@www.ccl.net" , "chemistry@www.ccl.net" Subject: ELECTRONIC JOURNAL OF THEORETICAL CHEMISTRY Date: Fri, 06 Sep 96 09:50:52 -0500 From: "lwong (stallion)" X-Mailer: E-Mail Connection v2.5.03 X-Urgent: Yes -- [ From: lwong (stallion) * EMC.Ver #2.5.02 ] -- Dear Colleague: I am writing to invite you to participate in a revolution in scientific publishing. As costs for paper, ink, and postage increase for printed journals, the declining cost and increasing availability of internet access make electronic journals based on the world-wide web (WWW) a viable proposition. The Electronic Journal of Theoretical Chemistry (EJTC) is at the forefront of this exciting new area. EJTC follows full peer-review standards for all submissions, combining high scientific standards with the speed and flexibility of electronic publishing. Approved papers are published continually throughout the year, immediately upon recommendation of the reviewers, and full author- and keyword-search facilities allow the reader to quickly locate important information. Another exciting feature is the fact that the electronic format of EJTC allows the inclusion of color illustrations with no surcharge (unlike the majority of print journals) and also allows the inclusion of animations and rotatable 3D structures. Subscribers can choose to be alerted (or not) via e-mail upon the publication of new articles at the EJTC web site. At the end of each calendar year, subscribers receive a CD- ROM containing all of that year's published papers. EJTC is also abstracted and indexed by all leading research alert services and citation indices, and its logical page- formatting allows it to be abstracted and cited in precisely the same way as a print journal. EJTC is now accepting high-quality original submissions. Your manuscript will receive immediate, full consideration, and I would like to invite you to submit a paper for inclusion in EJTC. If you wish to examine a "sample issue" of EJTC, please visit the journal at http://ejtc.wiley.co.uk. Guidelines for submission of articles may be found at http://ejtc.wiley.co.uk/contrib.html. Sincerely, Dr. Jerzy Leszczynski North American Editor The Electronic Journal of Theoretical Chemistry: Structure & Interactions From nash@chem.wisc.edu Fri Sep 6 15:53:37 1996 Received: from wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.7.5/950822.1) id PAA08718; Fri, 6 Sep 1996 15:29:46 -0400 (EDT) Received: by wisc.edu; id AA07575; 5.57/37; Fri, 6 Sep 96 14:38:34 -0500 Message-Id: <9609061938.AA07575@wisc.edu> X-Sender: jrnash@students.wisc.edu (Unverified) X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 06 Sep 1996 14:21:22 -0500 To: CHEMISTRY@www.ccl.net From: "John R. Nash" Subject: PS files At 10:11 AM 9/6/96 -0700, you wrote: >Dear Netters: > >I have a closely related question. Does anyone know a program that can >EDIT PS files. The minimum requirement is the ability to blow up / reduce >images along each axis. Preferable platforms are SGI or IBM RS/6000. >Yhank you in advance. A useful program that does many things to ps files is called 'pstops'. A net search on that name should find it in several archives. It is a unix program, so suitable for your platforms. -john nash -==-John R. Nash-==-nash@chem.wisc.edu-==- From nash@chem.wisc.edu Fri Sep 6 23:53:36 1996 Received: from audumla.students.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.7.5/950822.1) id XAA10539; Fri, 6 Sep 1996 23:19:50 -0400 (EDT) Received: from [144.92.209.34] by audumla.students.wisc.edu; id WAA39510; 8.6.9W/42; Fri, 6 Sep 1996 22:19:44 -0500 X-Sender: jrnash@students.wisc.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 6 Sep 1996 22:19:31 -0500 To: chemistry@www.ccl.net From: "John R. Nash" Subject: Summary: Molecular Volumes My original post: > I have a need to compute the molecular volumes (Vm) of a series of >organometallic complexes. I have found a useful series of papers by D.M.P. >Mingos on the subject, one of which mentions: "A computer program which >calculates these quantities is available. It is written in C and runs on >Apple Macintosh computers." (J.Chem.Soc. Dalton Trans. 1993, 423.) >Unfortunately, there is no reference to the whereabouts or name of this >program. I have looked in the CCL software library as well as some other >chemistry FTP sites with no luck as of yet. Does someone out there have >this program or a location where I might find it? Thanks in advance. I received many useful suggestions, as well as requests for further info. It was pointed out that GAUSSIAN has a "volume" keyword, but that seems to be primarily to set up solvent field calculations. I was pointed to a different program, "Steric," written by Craig Taverner: http://www.gh.wits.ac.za/craig/steric This program does indeed do a volume calculation similar to that in the paper that I referenced, but it uses van der Waals parameters that seem significantly different from the "accepted" values I'm used to seeing. The program does other useful things like cone angle calculations, but I'd want to modify the parameters before using it extensively. The program I ended up using was the one mentioned in the paper cited. I was provided with the email address of Andrew Rohl, the coauthor of the paper: mailto:andrew@power.curtin.edu.au Dr. Rohl graciously sent me a copy of the program, which works as advertised (with IMHO more believable parameters). He is not currently subscribed to CCL,but he expressed interest in subscribing and in making the program available via the CCL archive. Stay tuned... If anyone has an immediate need for the program, I can forward it to them. Note that I only have the PowerMac version of the program. Thanks to all who helped point me in the right direction, and to Dr. Rohl for making his program available. -john nash -==-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-==- --- "When in doubt, roll!" ---