From Leif.Laaksonen@pobox.csc.fi Mon Mar 21 01:43:18 1994 Received: from pobox.csc.fi for Leif.Laaksonen@pobox.csc.fi by www.ccl.net (8.6.4/930601.1506) id BAA05687; Mon, 21 Mar 1994 01:14:57 -0500 Received: from [128.214.46.163] (laaksone.csc.fi) by pobox.csc.fi with SMTP id AA14641 (5.65c8+/IDA-1.4.4 for ); Mon, 21 Mar 1994 08:14:38 +0200 Date: Mon, 21 Mar 1994 08:14:38 +0200 Message-Id: <199403210614.AA14641@pobox.csc.fi> X-Sender: laaksone@finsun.csc.fi Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: Chemistry@ccl.net From: Leif.Laaksonen@csc.fi Subject: Mosaic and glossy graphics Dear Chemists, I would be happy to collect the pointers to all nice graphics recourses (pictures and movies) in chemistry in the network into our Mosaic server. If you are running a Mosaic, Gopher or ftp-server and you have some nice pictures or movies you want to share with all of us. Please throw me with a mail with the pointer to your server. We already have some graphics in our Chemistry Art Gallery but we are happy include even more. URL: http://www.csc.fi/lul/chemistry/graphics.html Regards, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Telefax: 358 0 4572302 FIN-02101 Espoo | Voice Mail: 358 486257407 FINLAND | Mail: Leif.Laaksonen@csc.fi --------URL: http://www.csc.fi/lul/leif/leif.laaksonen.html-------- New opinions are always suspected, and usually opposed, without any other reason but because they are not already common. John Locke ------------------------------------------------------------------- From alex@baruch.saclay.cea.fr Mon Mar 21 10:43:34 1994 Received: from pamir.inria.fr for alex@baruch.saclay.cea.fr by www.ccl.net (8.6.4/930601.1506) id JAA08631; Mon, 21 Mar 1994 09:48:42 -0500 X400-Received: by /PRMD=inria/ADMD=atlas/C=FR/; Relayed; 21 Mar 94 15:48:32+0100 X400-Received: by /PRMD=cea/ADMD=atlas/C=FR/; Relayed; 21 Mar 94 16:43:26+0100 Date: 21 Mar 94 16:43:26+0100 From: "Alexandre MICU P16A" Message-ID: <9403211543.AA18806@baruch> To: CHEMISTRY@ccl.net Subject: Software wanted Dear Netters, Could any kind soul give me information about a GOOD software for representing organic molecules on Unix (rs6000) machines ? By GOOD I mean : - able to represent two or more pdb structures at the same time - producing postscript files - good quality drawings (for publications) - free - available by ftp Please do not answer me about RasMol (very nice on screen but not so nice on paper), Xmol(funny but ....), molscript( the version I have is completely bugged..) Thank you in advance for your help ! Of course the above expressed opinions are only mines and flames (if any) should be sent directly to alex@baruch.saclay.cea.fr From C1790@SLVAXA.UMSL.EDU Mon Mar 21 11:43:40 1994 Received: from SLVAXA for C1790@SLVAXA.UMSL.EDU by www.ccl.net (8.6.4/930601.1506) id KAA09437; Mon, 21 Mar 1994 10:48:30 -0500 From: Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.2-11 #2503) id <01HA89PE7S5S9ZLTPL@SLVAXA.UMSL.EDU>; Mon, 21 Mar 1994 09:48:22 CST Date: Mon, 21 Mar 1994 09:48:21 -0600 (CST) Subject: TEXTBOOK FOR COURSE IN COMPUTATIONAL CHEMISTRY To: CHEMISTRY@ccl.net Message-id: <01HA89PE8L369ZLTPL@SLVAXA.UMSL.EDU> X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT DEAR COLLEAGUES, CAN SOMEONE OUT THERE GIVE ME A RECOMMENDATION FOR A TEXTBOOK TO USE FOR A UNDERGRADUATE/GRADUATE COURSE IN COMPUTATIONAL CHEMISTRY? I USED TIM CLARK'S BOOK PREVIOUSLY, BUT IT IS BECOMING OUTDATED AND IT PROVIDES NO END-OF-CHAPTER PROBLEMS (AND, OF COURSE, NO 'SOLUTIONS MANUAL'). STUDENTS ENROLLED IN THIS COURSE WILL VARY THEIR BACKGROUND KNOWLEDGE OF COMPUT. CHEM. FROM ZILCH TO COMPETENT. ALSO, THE COURSE WILL BE 'HANDS ON' IN THAT THEY WILL LEARN AND APPLY VARIOUS SOFTWARE PACKAGES SUCH AS INSIGHT/ DISCOVER, SYBYL, POLYGRAF, MACROMODEL, SPARTAN, SEMICHEM, HYPERCHEM, AND GAUSSIAN. THANKS BILL WELSH DEPT. OF CHEMISTRY UNIV. OF MISSOURI-ST. LOUIS From abby@mercury.aichem.arizona.edu Mon Mar 21 13:43:36 1994 Received: from mercury.aichem.arizona.edu for abby@mercury.aichem.arizona.edu by www.ccl.net (8.6.4/930601.1506) id MAA11135; Mon, 21 Mar 1994 12:56:18 -0500 Received: by mercury.aichem.arizona.edu (5.57/Ultrix3.0-C) id AA13724; Mon, 21 Mar 94 10:46:11 -0700 Date: Mon, 21 Mar 1994 10:43:34 -0700 (MST) From: Abby Parrill Subject: Re: CCL:TEXTBOOK FOR COURSE IN COMPUTATIONAL CHEMISTRY To: C1790@slvaxa.umsl.edu Cc: CHEMISTRY@ccl.net In-Reply-To: <01HA89PE8L369ZLTPL@SLVAXA.UMSL.EDU> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 21 Mar 1994 C1790@SLVAXA.UMSL.EDU wrote: > DEAR COLLEAGUES, > > CAN SOMEONE OUT THERE GIVE ME A RECOMMENDATION FOR A TEXTBOOK TO USE FOR A > UNDERGRADUATE/GRADUATE COURSE IN COMPUTATIONAL CHEMISTRY? I USED TIM > CLARK'S BOOK PREVIOUSLY, BUT IT IS BECOMING OUTDATED AND IT PROVIDES NO > END-OF-CHAPTER PROBLEMS (AND, OF COURSE, NO 'SOLUTIONS MANUAL'). STUDENTS > ENROLLED IN THIS COURSE WILL VARY THEIR BACKGROUND KNOWLEDGE OF COMPUT. > CHEM. FROM ZILCH TO COMPETENT. ALSO, THE COURSE WILL BE 'HANDS ON' IN THAT > THEY WILL LEARN AND APPLY VARIOUS SOFTWARE PACKAGES SUCH AS INSIGHT/ > DISCOVER, SYBYL, POLYGRAF, MACROMODEL, SPARTAN, SEMICHEM, HYPERCHEM, AND > GAUSSIAN. > > THANKS > BILL WELSH > DEPT. OF CHEMISTRY > UNIV. OF MISSOURI-ST. LOUIS The book titled "Experiments in Computational Organic Chemistry" by W. J. Hehre, L. D. Burke, A. J. Shusterman and W. J. Pietro would be a very good one to look into. It is also fairly inexpensive (which your students would appreciate). __________________________________________________________ Abby Parrill Chemistry Department Artificial Intelligence in Chemistry Laboratory The University of Arizona abby@mercury.aichem.arizona.edu __________________________________________________________ From slee@hyper.com Mon Mar 21 11:43:38 1994 Received: from seraph.uunet.ca for slee@ccl.net by www.ccl.net (8.6.4/930601.1506) id LAA09866; Mon, 21 Mar 1994 11:29:00 -0500 Received: from hyper by mail.uunet.ca with UUCP id <103130(3)>; Mon, 21 Mar 1994 11:28:16 -0500 Received: by hyper.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA15654; Mon, 21 Mar 94 11:28:59 -0500 From: slee@hyper.com (Thomas Slee) Message-Id: <9403211628.AA15654@hyper.hyper.com> Subject: Address change for HyperChem e-mail list. To: chemistry@ccl.net Date: Mon, 21 Mar 1994 11:28:58 -0500 X-Mailer: ELM [version 2.3 PL9] Dear OSCers, With Hypercube re-acquiring of the rights to sell and buy HyperChem, and with the withdrawal of Autodesk from HyperChem matters, the HyperChem email list has been moved to Hypercube. Interested folks can subscribe to the list by sending the one-line message subscribe hyperchem to the (automatic) mail handler at hyperchem-request@hyper.com. Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 From epw@ppco.com Mon Mar 21 15:45:34 1994 Received: from ppco.com for epw@ppco.com by www.ccl.net (8.6.4/930601.1506) id PAA13602; Mon, 21 Mar 1994 15:38:33 -0500 Received: from epwpc (epwpc.ppco.com) by ppco.com (4.1/SMI-4.1) id AA05879; Mon, 21 Mar 94 14:38:32 CST Message-Id: <9403212038.AA05879@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 21 Mar 1994 14:37:27 +0000 To: chemistry@ccl.net, ptc@virginia.edu, dePablo@coefac.engr.wisc.edu From: epw@ppco.com (Dr. Eric P. Wallis) Subject: CALL FOR PAPERS X-Mailer: CALL FOR PAPERS AIChE Annual Meeting San Francisco, CA November 13-18, 1994 One Session on Imaging and Visualization of Microscopic Phenomena Related to Thermophysical Properties Sponsored by Area 1a: Thermodynamics and Transport Properties We are soliciting papers dealing with the imaging and visualization of microscopic phenomena which are related to thermophysical, rheological, and related properties. Papers dealing with experimental techniques, computer simulations, and theory are welcome. Chair Eric Wallis Phillips Petroleum Company 331A PL Bartlesville, OK 74004 Tel. (918) 661-7956 FAX (918) 662-1097 E-mail epw@ppco.com Send a preliminary abstract (via e-mail if you prefer) to Eric Wallis no later than March 25, 1994. Also, if needed, contact him for Proposal to Present forms. Please include FAX number and E-mail address. SUBMISSION DEADLINES Proposal to Present by March 25, 1994 (Includes Preliminary Extended Abstract) Revised Extended Abstract by August 15, 1994 Final Manuscript by September 19, 1994 *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** From fant@ncifcrf.gov Mon Mar 21 19:43:30 1994 Received: from fcs280s.ncifcrf.gov for fant@ncifcrf.gov by www.ccl.net (8.6.4/930601.1506) id TAA15518; Mon, 21 Mar 1994 19:23:53 -0500 Received: from fcdrug.ncifcrf.gov by fcs280s.ncifcrf.gov (4.1/NCIFCRF-3.0/AWF-2.0) id AA20689; Mon, 21 Mar 94 19:14:37 EST Received: by fcdrug.ncifcrf.gov (920330.SGI/911001.SGI) for @fcs280s.NCIFCRF.GOV:chemistry@ccl.net id AA09255; Mon, 21 Mar 94 19:23:51 -0500 From: fant@ncifcrf.gov (Andrew D. Fant) Message-Id: <9403220023.AA09255@fcdrug.ncifcrf.gov> Subject: OS/2 and Computational Chemistry To: chemistry@ccl.net Date: Mon, 21 Mar 1994 19:23:51 -0500 (EST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 914 As an enthusiastic user of os/2 for my home computing, I was gratified to read Richard Counts' editorial in the current QCPE Bulletin. (Thanks Dr. Counts!) I am curious how many other users of os/2 are out on the list at this point, and if anyone else is interested in native-mode computational chemistry applications for os/2? As this could easily devolve into a os flamewar much like the dreaded c vs. fortran arguments, I would ask that followups come to me, unless there is a real desire to hash all this out in public. If you haven't heard anything about os/2 and are curious about it, and how it can help you get more out of your PC for computational chemistry applications, drop me a line, and I would be glad to try to answer any questions. (secondary disclaimer: I am affiliated with IBM in no way, aside from being a happy user of os/2, and I am a spokesman for no organization that I know of) From raman@bioc01.uthscsa.edu Mon Mar 21 21:43:33 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id VAA15954; Mon, 21 Mar 1994 21:00:31 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Mon, 21 Mar 1994 20:02:18 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA11695; Mon, 21 Mar 94 20:00:48 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9403220200.AA11695@bioc01.uthscsa.edu> Subject: Re: Accessible surface areas... To: chemistry@ccl.net Date: Mon, 21 Mar 1994 20:00:48 -0600 (CST) X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 2034 Someone posted this message to the net and unfortunately I deleted their address prior to replying. Sorry for posting this to the whole net and I hope that the concerned party is still interested. > > > However, owing to my own inexperience, I'm not sure whether Connolly > > > surfaces or their derivatives are actually what I want. I want to calculate > > > the surface area available to a small molecule in a molecular sieve, which > > > is a microporous inorganic crystal. Most of these crystals have cage PQMS program from Mike Connolly prints out the area and volume of each connected component of molecular surface. So inner cavities will be listed separately from the outer surface, and separately from each other. For example: Component Center Area Volume 1 0.1 1.0 0.3 522.0 715.2 2 -3.0 -5.0 6.0 45.0 -71.3 3 33.0 5.0 2.5 56.2 -88.7 This is just a made-up example, not actual output. Actual output would be broken down by contact, reentract, molecular and accessible area, and there would be a separate file for by-atom and by-cavity areas. (Cavities are identified by their "negative" volumes). PQMS is part of the MSP suite licensed by Mike Connolly. He also licenses individual modules like PQMS separately. You can contact Mike at connolly@netcom.com for additional details. Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ******************************************************************************