From toukie@zui.unizh.ch Fri Apr 28 03:31:18 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id DAA13411; Fri, 28 Apr 1995 03:19:54 -0400 From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA01724; Fri, 28 Apr 95 09:19:50 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA29186; Fri, 28 Apr 1995 09:19:48 +0200 Message-Id: <9504280719.AA29186@rzurs3.unizh.ch> Subject: Seeking pmr software To: chemistry@ccl.net Date: Fri, 28 Apr 1995 09:19:48 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 610 Dear Colleagues; I am seeking Windows/DOS software that would enable me to enter a chemical structure and then give me an approximate calculated pmr spectrum. Anyone who has or knows of such software, kindly contact me directly at toukie@zui.unizh.ch Thanks to all responders in advance. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From tamasgunda@tigris.klte.hu Fri Apr 28 06:01:20 1995 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/930601.1506) id FAA14681; Fri, 28 Apr 1995 05:49:35 -0400 Message-Id: <199504280949.FAA14681@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Fri, 28 Apr 1995 10:49:51 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@ccl.net Date: Fri, 28 Apr 1995 10:49:49 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Nine bits v. Eight again... Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) > > We are purchasing a pentium 100MHZ PC to speed up our runs using Hyperchem > > and Gaussian 92W/DFT. I was alerted by several people that many of the newer > > PCs use 8 bit SIMMs now. I've gotten differing opinions on whether parity > > checking is needed. I would appreciate hearing from anyone with an informed > > opinion as to the risks (no pun) involved. Hypercube and Gaussian boffins > > especially welcome. > > I relayed the question to our hardware expert, Edmund Lam. He responded: > > --------- > In the past, PC used 9 bit wide RAM. This architecture was used to ensure > detection of RAM errors. In recent times, the quality of RAM and mainboards > have curved the need for parity detection. > > MACs have always run 8 bit wide RAM. Workstations such as the Sparcs also > use 8 bit wide RAM. > > The extra bit can be used to detect a memory error, but is not sufficient to > correct it. etc etc... On booting, most PCs has the possibility to enter into the BIOS setup program (by pressing the DEL key or something else etc). Again, in most PCs the parity checking can be turned on/off. I do not know the exact situation there, but simply turn it off, if the memory modules require so. Regards Tamas From thep@risc1.lrm.fi.cnr.it Fri Apr 28 09:31:24 1995 Received: from risc1.lrm.fi.cnr.it for thep@risc1.lrm.fi.cnr.it by www.ccl.net (8.6.10/930601.1506) id JAA17171; Fri, 28 Apr 1995 09:23:10 -0400 Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA21975; Fri, 28 Apr 1995 15:11:42 +0200 From: thep@risc1.lrm.fi.cnr.it (Pornthep Sompornpisut) Message-Id: <9504281311.AA21975@risc1.lrm.fi.cnr.it> Subject: sequence comparison To: chemistry@ccl.net Date: Fri, 28 Apr 1995 15:11:42 +0200 (DFT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 615 Dear Colleague Does anyone know the program that can perform the comparison of amino acid sequences? I would like to match residues of proteins. Any answers are welcome. Thep ============================================================================== Pornthep Sompornpisut Ph.D. Student of Chemistry Tel: 39-55-275-7539 University of Florence Fax: 39-55-275-7555 Via G. Capponi 7, 50121 E-mail: thep@risc1.lrm.fi.cnr.it Firenze URL: http://risc1.lrm.fi.cnr.it:8083/~cyt Italy ============================================================================== From bouyer@ext.jussieu.fr Fri Apr 28 10:16:23 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id KAA18677; Fri, 28 Apr 1995 10:16:16 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id QAA22641 for ; Fri, 28 Apr 1995 16:09:59 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 28 Apr 1995 16:09:56 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 28 Apr 1995 16:20:45 +0100 To: chemistry@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: CCL : frequency problems on DMol Dear Netters, Since DMol(DFT software form Biosym, version 2.36) calculates 3N-6 frequencies, it dos not match for linear molecules (there are 3N-5 frequencies). Is there a possibility to evaluate the last frequency? Is it a degenerated frequency which is lacking? In this case, which one? Thank you in advance for your comments. Frederic Bouyer Lab. Electrochimie, ENSCP, Paris-France bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/ From bruce@cosy.utmb.edu Fri Apr 28 12:31:29 1995 Received: from cosy.utmb.edu for bruce@cosy.utmb.edu by www.ccl.net (8.6.10/930601.1506) id MAA21064; Fri, 28 Apr 1995 12:21:07 -0400 Received: by cosy.utmb.edu (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@ccl.net id LAA14761; Fri, 28 Apr 1995 11:26:15 -0500 From: "Bruce A. Luxon" Message-Id: <9504281126.ZM14759@cosy.utmb.edu> Date: Fri, 28 Apr 1995 11:26:07 -0500 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: MSDOT source Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii CCL Netters, We're looking for a copy of MSDOT (or MS?) by Michael Connolly. Is this program available over the net? Our OS is SGI IRIX 5.3. Thanks in advance, Bruce -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor * * UTMB NMR Center U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555-1157 B * * * (409)747-6802; Fax (409)747-6850 * * bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* From rivelino@ufba.br Fri Apr 28 13:16:26 1995 Received: from canudos.ufba.br for rivelino@ufba.br by www.ccl.net (8.6.10/930601.1506) id NAA21982; Fri, 28 Apr 1995 13:10:51 -0400 Received: by canudos.ufba.br (AIX 3.2/UCB 5.64/4.03) id AA18699; Fri, 28 Apr 1995 10:53:25 -0300 Date: Fri, 28 Apr 1995 10:53:23 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno X-Sender: rivelino@canudos.ufba.br To: chemistry@ccl.net Cc: rivelino@ufba.br Subject: CCL:Exothermic and endothermic Solutions. In-Reply-To: <9504251956.AA10620@aces> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Netters! Any electrolytes, e.g., NaF(/\H = +1.90) and KF(/\H = -17.74)* when dissolved in a specified quantity of solvent absorb or produce heat, respectively. Does anyone know computational chemistry programs or ab initio calculations capable of to give a quantic interpretation for this fact ? Thanks, in advanced for any response. (*) /\H = limiting enthalpies of solutions (Kj/mole) at 298K. Roberto Rivelino M. Moreno Instituto de Quimica Universidade Federal da Bahia Salvador, Bahia/Brasil e-mail: rivelino@ufba.br From neville@chaos.chm.nau.edu Fri Apr 28 15:02:45 1995 Received: from NAUVAX.UCC.NAU.EDU for neville@chaos.chm.nau.edu by www.ccl.net (8.6.10/930601.1506) id OAA24865; Fri, 28 Apr 1995 14:50:42 -0400 Received: from chaos.chm.nau.edu by NAUVAX.UCC.NAU.EDU (PMDF V4.3-8 #2384) id <01HPVDM40OA800C3HH@NAUVAX.UCC.NAU.EDU>; Fri, 28 Apr 1995 11:49:15 -0700 (MST) Received: by chaos.chm.nau.edu (931110.SGI/930416.SGI) for @nauvax.ucc.nau.edu:dpernich@dowelanco.com id AA26868; Fri, 28 Apr 95 11:46:53 -0700 Date: Fri, 28 Apr 1995 11:46:52 -0700 From: Todd Neville Subject: CCL grad program *summary* To: CHEMISTRY@ccl.net Cc: szilagyi@miat0.vein.hu, spike@hermes.medchem.purdue.edu, pault@reading.sgi.com, haney@netcom.com, bowen@Mobius.chem.uga.edu, bear@ellington.pharm.arizona.edu, czernek@chemi.muni.cz, bkarlak@ren.onyx-pharm.com, arthur@pchindigo2.IPC.PKU.EDU.CN, longshot@chem.duke.edu, garciae@ucsub.Colorado.EDU, j.nilsson@farm.rug.nl, dpernich@dowelanco.com Message-id: <9504281146.ZM26866@chaos.chm.nau.edu> MIME-version: 1.0 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT The Hot Picks (in response to a CCL posting concerning graduate schools featuring computational chemistry) seem to be: (in no particular order) 1) Dept. of Pharmaceutical Chemistry, Univ of California-S. Francisco DOCK - Irwin Kuntz AMBER - Peter Kollman 2) Garland Marshal's group at Washington University at St. Louis Founded Tripos Associates (Sybyl) Dr. Garland Marshall Center for Molecular Design Washington University One Brookings Drive St. Louis, MO 63130 http://ibc.wustl.edu 3) Andy McCammon's group at the University of California-S. Diego 4) U. Georgia Computational Chemistry group 5) Alex Tropsha, Pharmacy School at UNC Director of the Molecular Modelling Lab tropsha@gibbs.oit.edu CB # 7360, Beard Hall School of Pharmacy University of North Carolina Chapel Hill, NC 27599-7360 Tel. (919) 966-2955 Fax (919) 966-6919 6) Todd Wipke's group at California, Santa Cruz (UCSC) W. Todd Wipke wipke@secs.ucsc.edu Molecular Engineering Laboratory wipke@chemistry.ucsc.edu Department of Chemistry wipke@cats.bitnet University of California tel 408 459-2397 Santa Cruz, CA 95064 FAX 408 459-2935 7) Scripps Research Institute Chemistry and the "Joint Program" Macromolecular Structure http://scripps.edu 8) W. Clark Still @ Columbia 9) Warren Hehre @ UC Irvine 10) SOARING BEAR Computer Aided Drug Design University of Arizona, New Pharmacy 404 Tucson, AZ 85721 602-626-6133 bear@ellington.pharm.arizona.edu 11) Prof. Terry P. Lybrand Molecular Bioengineering Program Univ. of Washington, BF-10 Seattle, WA 98195 There were many other groups which responded, all possesing varying levels of sophistication in their computational programs. Most schools seem to have some sort of computational program currently in the works so in the interest of time and space, I have attempted to list those who appear to be reasonably well established. If any of the groups listed would like to provide any further information or corrections, or if anyone is aware of an outstanding program which has been overlooked, feel free to contact me directly at neville@chaos.chm.nau.edu This file and further revisions will soon be available on the WWW. I will mail the address to CCL as soon as I get it built. Thanks to everyone who responded. -Todd Neville From neville@chaos.chm.nau.edu Fri Apr 28 15:46:28 1995 Received: from NAUVAX.UCC.NAU.EDU for neville@chaos.chm.nau.edu by www.ccl.net (8.6.10/930601.1506) id PAA26248; Fri, 28 Apr 1995 15:44:08 -0400 Received: from chaos.chm.nau.edu by NAUVAX.UCC.NAU.EDU (PMDF V4.3-8 #2384) id <01HPVFJ4NWHS00BB1J@NAUVAX.UCC.NAU.EDU>; Fri, 28 Apr 1995 12:44:04 -0700 (MST) Received: by chaos.chm.nau.edu (931110.SGI/930416.SGI) for @nauvax.ucc.nau.edu:CHEMISTRY@ccl.net id AA27248; Fri, 28 Apr 95 12:29:24 -0700 Date: Fri, 28 Apr 1995 12:29:24 -0700 From: Todd Neville Subject: Grad School summary To: CHEMISTRY@ccl.net Message-id: <9504281229.ZM27246@chaos.chm.nau.edu> MIME-version: 1.0 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT A web version of the responses I recieved concerning grad schools with programs in computational chemistry is now available. http://chaos.chm.nau.edu/summary.html Any comments, problems, etc. can be addressed directly to me at neville@chaos.chm.nau.edu thanks - Enjoy! -Todd Neville -- ##### (o o) **************************oooO***(__)***Oooo**************************** * * * It's all ball bearings these days anyway - Fletch * * * * Todd Neville (602) 556-0276 home * * neville@chaos.chm.nau.edu (602) 773-5241 digital pager * * http://chaos.chm.nau.edu:80/~neville/ * * * * tgn@dana.ucc.nau.edu * * tgn2@nauvax.ucc.nau.edu * * * * Northern Arizona University * * http://chaos.chm.nau.edu * * Computational Chemistry & WWW server Admin. * ************************************************************************ From kottalam@appsdiv.cray.com Fri Apr 28 17:46:32 1995 Received: from timbuk.cray.com for kottalam@appsdiv.cray.com by www.ccl.net (8.6.10/930601.1506) id RAA28640; Fri, 28 Apr 1995 17:38:13 -0400 Received: from wake.cray.com (wake.cray.com [128.162.172.2]) by timbuk.cray.com (8.6.9/CRI-fence-1.4) with SMTP id QAA14785; Fri, 28 Apr 1995 16:34:48 -0500 Received: by wake.cray.com (4.1/CRI-5.14) id AA05829; Fri, 28 Apr 95 16:34:43 CDT Date: Fri, 28 Apr 95 16:34:43 CDT From: kottalam@appsdiv.cray.com (Jeyapandian Kottalam) Message-Id: <9504282134.AA05829@wake.cray.com> To: neville@chaos.chm.nau.edu Subject: Re: CCL:CCL grad program *summary* Cc: CHEMISTRY@ccl.net > Date: Fri, 28 Apr 1995 11:46:52 -0700 > From: Todd Neville > Subject: CCL:CCL grad program *summary* > To: CHEMISTRY@ccl.net > > The Hot Picks (in response to a CCL posting concerning graduate schools > featuring computational chemistry) seem to be: > (in no particular order) > I was surprised to see that Martin Karplus' group at Harvard University which develops CHARMM was missing from this list. Kottalam Phone: (USA) 612 683 3622 Cray Research, Inc. From raman@bioc01.uthscsa.edu Fri Apr 28 18:16:30 1995 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.10/930601.1506) id SAA29059; Fri, 28 Apr 1995 18:03:01 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 28 Apr 1995 17:06:52 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA12759; Fri, 28 Apr 95 17:02:55 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9504282202.AA12759@bioc01.uthscsa.edu> Subject: Re: CCL:MSDOT source To: bruce@cosy.utmb.edu (Bruce A. Luxon) Date: Fri, 28 Apr 1995 17:02:54 -0500 (CDT) Cc: chemistry@ccl.net In-Reply-To: <9504281126.ZM14759@cosy.utmb.edu> from "Bruce A. Luxon" at Apr 28, 95 11:26:07 am X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 2192 Hi Bruce: > We're looking for a copy of MSDOT (or MS?) by Michael Connolly. Is this > program available over the net? Our OS is SGI IRIX 5.3. MS is available via QCPE. However, a completely revised set of programs including MS is available from Mike Connolly and is called the Molecular Surface Package (MSP). You can get additional details about obtaining this program from Mike (connolly@netcom.com). FYI, MS is also implemented in Midas-Plus available from UCSF (Bob Langridge's group). If you are interested simply in calculating solvent accessible surface areas / volumes, then ACCESS (Fred Richards, Yale or Nick Pace, TAMU or Scott Presnell, UCSF) should work just fine. Cheers -raman -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ C.S.RAMAN _/ _/ Department of Biochemistry _/ _/ University of Texas Health Science Center _/ _/ 7703 Floyd Curl Drive _/ _/ San Antonio, TX 78284-7760 _/ _/ USA _/ _/ _/ _/ Tel: (210) 567-6623 _/ _/ Fax: (210) 567-6595 _/ _/ E-mail: raman@bioc01.uthscsa.edu _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ How can it be that mathematics, a product of human thought _/ _/ independent of experience, is so admirably adapted to the _/ _/ objects of reality? -Albert Einstein _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From jorge.manrique@beilstein.com Fri Apr 28 23:46:34 1995 Received: from uucp-1.csn.net for jorge.manrique@beilstein.com by www.ccl.net (8.6.10/930601.1506) id XAA02121; Fri, 28 Apr 1995 23:42:02 -0400 From: Received: from beilstein.com (uucp@localhost) by uucp-1.csn.net (8.6.12/8.6.9) with UUCP id VAA29560 for chemistry@ccl.net; Fri, 28 Apr 1995 21:42:04 -0600 Received: by beilstein.com id A1766wk Fri, 28 Apr 95 21:40:11 Message-Id: <9504282140.A1766wk@beilstein.com> Organization: Beilstein Information Systems X-Mailer: TBBS/PIMP v2.52 Date: Fri, 28 Apr 95 21:40:11 Subject: BEILSTEIN WWW PAGE To: chemistry@ccl.net A form of this message was posted on 31 March, but was lost in the ether. I am resending to several list servers. My apologies for any duplication you may encounter. BEILSTEIN INFORMATION SYSTEMS SAY HELLO FROM CYBERSPACE Beilstein Information Systems are pleased to announce the unveiling of our World Wide Web homepage. The URL is http://www.beilstein.com/ The unveiling took place on Monday, April 3, from the Beilstein booth at the Spring '95 ACS meeting in Anaheim. Features of this new development include: * WHERE TO SEE US: Conferences and meetings where you'll be able to see demonstrations of the Beilstein product suite during 1995. * WHO TO CONTACT: For information about Beilstein and our offerings, worldwide. * PRODUCT INFORMATION: Fully searchable data sheets. * HYPERLINKS: To other organizations in the Chemical Information community. * FORM PAGES: so you can send E-mail messages to our HelpDesk, and so you can send E-mail to our development team with your suggestions and ideas. * GUEST REGISTER: Sign in, and tell us about yourself. * AND MUCH MORE... The Beilstein WWW page will be a dynamic environment and it will evolve with your feedback and your suggestions. We, too, have many ideas that we are about to implement in the very near future. Stay tuned. Meanwhile, connect with http://www.beilstein.com/ and let's get acquainted... Jorge Manrique Beilstein Information Systems jmanrique@beilstein.com