From d3e129@cagle.emsl.pnl.gov Tue Mar 24 04:19:52 1998 Received: from pnl.gov for d3e129@cagle.emsl.pnl.gov by www.ccl.net (8.8.3/950822.1) id DAA10512; Tue, 24 Mar 1998 03:35:40 -0500 (EST) Received: from odyssey.emsl.pnl.gov by pnl.gov (PMDF V5.1-10 #21283) with ESMTP id <01IV0XA7KX9C8X3UO3@pnl.gov> for CHEMISTRY@www.ccl.net; Tue, 24 Mar 1998 00:35:29 PST Received: from cagle.emsl.pnl.gov (cagle.emsl.pnl.gov [198.128.80.73]) by odyssey.emsl.pnl.gov (8.8.5/8.8.5) with ESMTP id AAA19580; Tue, 24 Mar 1998 00:35:27 -0800 (PST) Received: (from d3e129@localhost) by cagle.emsl.pnl.gov (8.8.5/8.8.5) id AAA17564; Tue, 24 Mar 1998 00:35:27 -0800 (PST) Date: Tue, 24 Mar 1998 00:35:27 -0800 (PST) From: "Ricky A. Kendall" Subject: Re: CCL:compiling gamess using gcc2.7.2.3.f.2 In-reply-to: <01IV0HCMSXDUJ6GY8X@CCTR.UMKC.EDU> (CONNOLLY@CCTR.UMKC.EDU) To: CONNOLLY@CCTR.UMKC.EDU Cc: CHEMISTRY@www.ccl.net Reply-to: ra_kendall@pnl.gov Message-id: <199803240835.AAA17564@cagle.emsl.pnl.gov> > Date: Mon, 23 Mar 1998 17:03:30 -0600 (CST) > From: CONNOLLY@CCTR.UMKC.EDU > Sender: Computational Chemistry List > Errors-to: ccl@www.ccl.net > X-VMS-To: IN%"CHEMISTRY@www.ccl.net" > Precedence: bulk > X-Authentication-warning: www.ccl.net: mail set sender to > chemistry-request@www.ccl.net using -f > Content-Type: text > Content-Length: 827 > > I have a linux (kernel 2.0.15) box on which I compiled an older version > gamess using gcc2.6.3. I now have a 'fortran aware' version of gcc and I > am trying to compile the most recent version of gamess. I created > actvte.x, apparently without incident, but the compile process is > unsuccessful. If anyone knows what is going on I would appreciate some > help. > Thanks, JWC > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: CONNOLLY@CCTR.UMKC.EDU > -- Original Sender From: Address: CONNOLLY@CCTR.UMKC.EDU > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > This is the same fortran compiler for version 3.4 of slakware. This does not work with our software. Version 3.3 of slakware works fine but it is one version back in the g77 compiler which is based on gcc2.7.2.2 Regards, Ricky -- ============================================================================= === Ricky A. Kendall === === P.O. Box 999, Mail Stop K1-83 === === High Performance Computational Chemistry Group === === Theory, Modeling, and Simulation Program === === Environmental Molecular Sciences Laboratory === === Pacific Northwest National Laboratory === === Richland, WA 99352-0999 === === Phone: (509) 375-2602 Fax: (509) 375-6631 Pager: (509) 543-1061 === ===-----------------------------------------------------------------------=== === Personal email: rickyk@3-cities.com === === -Support the American Diabetes Association === ============================================================================= === All opinions are my own and not those of any other life form, === === living, dead or unknown. === ============================================================================= ============================================================================= === Parallel computing is the way of the future === === Always was ........ always will be!!!!! === ============================================================================= ============================================================================= === One must be careful to not end up as ROADKILL === === on the Information Super-Highway === ============================================================================= From steve@Abbot.pharm.brad.ac.uk Tue Mar 24 06:19:50 1998 Received: from Abbot.pharm.brad.ac.uk for steve@Abbot.pharm.brad.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA10860; Tue, 24 Mar 1998 05:29:09 -0500 (EST) Received: (from steve@localhost) by Abbot.pharm.brad.ac.uk (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA15567; Tue, 24 Mar 1998 10:29:05 -0100 Date: Tue, 24 Mar 1998 10:29:05 -0100 (GMT) From: "Dr. Stephen Doughty" Reply-To: S.W.Doughty@bradford.ac.uk To: chemistry@www.ccl.net Subject: PhD Studentship in Molecular Modelling Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Any UK students wishing to study for a PhD in molecular modelling at the University of Bradford in the department of Pharmaceutical Chemistry ? The Univeristy is offering student bursaries on a competitive basis. You must be expected to obtain a I/IIi degree class. If you are interested or know of any students who may be suitable then please contact me by email. For further information, see my web pages at http://abbot.pharm.brad.ac.uk/ and the link to the advert in the Times Higher Education Supplement (6 March). Regards, Stephen Doughty. ---------------------------------------------------------------- // Dr Stephen Doughty || "The best and most \\ // Pharmaceutical Chemistry || beautiful things in \\ // University of Bradford || this world cannot be \\ // Bradford, W. Yorks, BD7 1DP, UK. || seen or even touched.\\ // Tel: +44 1274 234702 || They must be felt \\ // Fax: +44 1274 235600 || with the heart." \\ //------------------------------------------------------------\\ // Email : S.W.Doughty@bradford.ac.uk \\ // WWW : http://abbot.pharm.brad.ac.uk/ \\ ---------------------------------------------------------------- From IMCEAMSA-Martin+2C+20Yvonne+40prdmsmac@prdapxch1.pprd.abbott.com Tue Mar 24 10:19:54 1998 Received: from host241.abbott.com for IMCEAMSA-Martin+2C+20Yvonne+40prdmsmac@prdapxch1.pprd.abbott.com by www.ccl.net (8.8.3/950822.1) id KAA12081; Tue, 24 Mar 1998 10:18:35 -0500 (EST) Received: by host241.abbott.com id AA00524 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Tue, 24 Mar 1998 09:18:37 -0600 Received: by host241.abbott.com (Internal Mail Agent-3); Tue, 24 Mar 1998 09:18:37 -0600 Received: by host241.abbott.com (Internal Mail Agent-2); Tue, 24 Mar 1998 09:18:37 -0600 Received: by host241.abbott.com (Internal Mail Agent-1); Tue, 24 Mar 1998 09:18:37 -0600 Content-Return: allowed Date: Mon, 23 Mar 1998 08:44:00 -0600 From: "Martin, Yvonne" Subject: Calculation of Octanol-water LogP To: CCL Post Message-Id: <01IV1FJSYLE2000YU4@RANDM.PPRD.ABBOTT.COM> Mime-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1458.49) Content-Type: text/plain X-Priority: 3 From: Martin, Yvonne on Sat, Mar 21, 1998 4:49 PM Subject: Calculation of Octanol-water LogP To: CCL post; QSAR mail exploder Cc: dubanm(a)zebedee.pprd.abbott.com We at Abbott have compared the ability of a number of programs to calculate the octanol-water logP of compounds in BioByte's Starlist. The results may be viewed at: http://www.daylight.com/meetings/mug98/Martin/logpow.html We are especially eager to test any other programs and will make the results available to all. Please also comment or criticize our studies. Send mail to me or the list as you see fit. Thanks, Yvonne C. Martin Abbott Laboratories, D-47E AP10/2 100 Abbott Park Rd. Abbott Park IL 60064 yvonne.c.martin@abbott.com From jtgolab@amoco.com Tue Mar 24 11:20:01 1998 Received: from portal.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id KAA12490; Tue, 24 Mar 1998 10:46:49 -0500 (EST) Received: by interlock.amoco.com id AA23905 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 24 Mar 1998 09:45:57 -0600 Message-Id: <199803241545.AA23905@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-4); Tue, 24 Mar 1998 09:45:57 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Tue, 24 Mar 1998 09:45:57 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Tue, 24 Mar 1998 09:45:57 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Tue, 24 Mar 1998 09:45:57 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Tue, 24 Mar 1998 09:52:53 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: 1998 AIChe Meeting Papers Sought Cc: walsh@shellus.com, jtgolab@amoco.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii ANNOUNCEMENT -- 1998 AIChe Annual Meeting, November 15-19 Molecular modeling and simulation have reached levels of sophistication and accuracy that make them increasingly essential and highly useful tools for chemists and chemical engineers. At the same time, the methods, capabilities, and limitations are often not yet well-known. As part of the 1998 AIChE Annual Meeting (November 15-19), a topical conference, "Applying Molecular Modeling and Computational Chemistry" will be held (see http://www.ecs.umass.edu/topical/). The purpose of this letter is to give you notice of our session, "Molecular and Materials Modeling for Applications in the Oil and Gas Industry" (session code T4005). The goals of the session conference are to educate potential users in industry and academia focusing on applications and new developments through contributed papers. It is anticipated that those who need to understand possible uses and results and those who simply want to learn about the area will be in the audience. We are seeking papers on the following topics: Thermochemistry, Kinetics, Physical Properties, Catalysis Modeling (Natural Gas Conversion, Hydrotreating, Cracking, Downstream Product Production), Corrosion Inhibition, Isomerization, and Multicomponent Systems. We strongly encourage you to submit a suitable paper for this session. Papers will be accepted based on Web-based submission of the AIChE Proposal-to-Present forms (http://www.aiche.org/docs/meetapp/programming/cfp.htm). If you do not have access to Web-based forms, please contact either one of us using the information below. The deadline is April 9, 1998 for the Submit Proposal-to-Present form by Web form, including the extended abstract. Note the new AIChe requirement that an extended abstract must consist of Introduction, Results, Discussion, and References. There is no minimum length requirement, however. Please feel free to distribute this information to other researchers in the petrochemical industry, academia, and national labs. Thank you for your consideration. Sincerely, John Walsh Joe Golab Shell Exploration and Production Amoco Corporation Facilities Technology Department, Amoco Research Center Westhollow Technology Ctr. 150 West Warrenville Road PO Box 1380 Mail Code D-5 Houston, TX 77251-1380 Naperville, IL 60563 Tel: (281) 544-8917 (630) 961-7878 Fax: (281) 544-8826 (630) 961-6223 Email: walsh@shellus.com jtgolab@amoco.com -- :Joe jtgolab@amoco.com (630) 961-7878 +-------------------------------------------------------+ | At one point, we were hunters and gatherers, and then | | it seems like all of a sudden we became party goers. | | - Jane Wagner | +-------------------------------------------------------+ From vuckovic@netaccess.on.ca Tue Mar 24 14:19:55 1998 Received: from alpha.netaccess.on.ca for vuckovic@netaccess.on.ca by www.ccl.net (8.8.3/950822.1) id OAA14222; Tue, 24 Mar 1998 14:19:38 -0500 (EST) Received: from dragan (dial082.netaccess.on.ca [199.243.225.210]) by alpha.netaccess.on.ca (8.8.5/8.7.3) with SMTP id OAA06248 for ; Tue, 24 Mar 1998 14:26:14 -0500 (EST) Message-Id: <1.5.4.32.19980324191720.00879f00@mail.netaccess.on.ca> X-Sender: vuckovic@mail.netaccess.on.ca X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 24 Mar 1998 14:17:20 -0500 To: chemistry@www.ccl.net From: Dragan Vuckovic Subject: EduChem HS 1.0 New educational chemistry software EduChem HS 1.0 is now available. For more info check: http://www.etci.on.ca ______________________________ Dr. Dragan Lj. Vuckovic General Manager and CEO Exceptional Teaching Concepts, Inc. 100 George Street, Suite A Hamilton, Ontario L8P 1E2 Canada Phone: (905) 521-1579; Fax: (905) 521-2128 E-mail: vuckovic@netaccess.on.ca ; info@etci.on.ca URL: http://www.etci.on.ca From CONNOLLY@CCTR.UMKC.EDU Tue Mar 24 15:19:57 1998 Received: from node01.cctr.umkc.edu for CONNOLLY@CCTR.UMKC.EDU by www.ccl.net (8.8.3/950822.1) id OAA14293; Tue, 24 Mar 1998 14:34:21 -0500 (EST) From: Received: from CCTR.UMKC.EDU by CCTR.UMKC.EDU (PMDF V5.1-8 #24655) id <01IV1O7GIIB4J6GYLK@CCTR.UMKC.EDU> for CHEMISTRY@www.ccl.net; Tue, 24 Mar 1998 13:33:20 CST Date: Tue, 24 Mar 1998 13:33:20 -0600 (CST) Subject: compiling gamess using gcc2.7.2.3.f.2--continued To: CHEMISTRY@www.ccl.net Message-id: <01IV1O7GJJZ6J6GYLK@CCTR.UMKC.EDU> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Many thanks to all who responded to my last message. I referred to Valentin Ananikov's web page and altered the comp and lked files as he suggests. I found that I had to use 'gcc' or 'g77' where he suggests 'f77'. I don't know why this is so because when I built gcc I used the 'f77-install-ok' option. I then got a compile with only warnings concerning the soffac.f file. The resulting object files linked to give a gamess version. However when I tried to use it I got a segmentation fault. The ldd command indicates that both versions of gamess I have use the same libraries, but only the one compiled under gcc2.6.3 runs. Any suggestions would be appreciated. Thanks, JWC From takanori.kanazawa@pharma.novartis.com Tue Mar 24 21:20:00 1998 Received: from gatekeeper.chbs.ciba.com for takanori.kanazawa@pharma.novartis.com by www.ccl.net (8.8.3/950822.1) id VAA16392; Tue, 24 Mar 1998 21:15:51 -0500 (EST) From: Received: from mailhub by gatekeeper.chbs.ciba.com; (5.65v3.2/1.1.8.2/12Mar96-0208PM) id AA29396; Wed, 25 Mar 1998 03:15:21 +0100 Received: from nts1.novartis.com ([192.168.50.131]) by mta3.is.chbs (8.8.5/8.8.5) with SMTP id DAA01043 for ; Wed, 25 Mar 1998 03:15:50 +0100 (MET) Received: by nts1.novartis.com(Lotus SMTP MTA SMTP MTA v1.1.04 (495.1 10-24-1997)) id 412565D2.000C5E3A ; Wed, 25 Mar 1998 03:15:05 +0100 X-Lotus-Fromdomain: PH@N1 To: CHEMISTRY@www.ccl.net Message-Id: <492565D2.000A7476.00@nts1.novartis.com> Date: Wed, 25 Mar 1998 11:13:48 +0900 Subject: hydration energy : phosphonate anion Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, Does anybody have information about experimental hydration(solvation) energy of phosphonate anion or phosphate anion? I calculated the solvation energy of CH3PO3(2-) by GB/SA solvation model implemented in BatchMin6.0 and it gives c.a. -1200 kJ/mol (= -300 kcal/mol). It's quite large compared with a monomeric anion(e.g. experimetal energy for acetate ion is -80 kcal/mol). M.E.Colvin et al. gives some theoretical results for some phosphorus containing molecules: PO4(3-) :-629.2kcal/mol(AM1-SM2), -570.9(PM3-SM3) HPO4(2-):-299.9kcal/mol(AM1-SM2), -266.2(PM3-SM3) (JACS Vol.117,No.15,4357-4362,(1995)) I don't have any further information. Any information/suggestion is appreciated. I'll summarize your responses. Thanks in advance, Takanori *************************************************************** Takanori Kanazawa, Ph.D. E-mail : takanori.kanazawa@pharma.novartis.com Phone : +81-797-74-2597 FAX : +81-797-74-2598 Drug Discovery Group / CAMM Takarazuka Research Institute Novartis Pharma K.K. 10-66 Miyuki-cho, Takarazuka, Hyogo 665 JAPAN ***************************************************************