From sanja@indigo.irb.hr Fri Mar 11 04:40:25 1994 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.4/930601.1506) id DAA16334; Fri, 11 Mar 1994 03:56:55 -0500 From: Received: by indigo.irb.hr (920330.SGI/920502.SGI) for CHEMISTRY@ccl.net id AA07569; Thu, 10 Mar 94 09:57:18 +0100 Date: Thu, 10 Mar 94 09:57:18 +0100 Message-Id: <9403100857.AA07569@indigo.irb.hr> To: CHEMISTRY@ccl.net Subject: rate constants Hi, I am looking for a program to calculate the rate constants from transition state theory using structures, vibrational frequences and total energies for the reactants and transition states calculated by ab initio calculations. I am interesting in some public domain or commercial software. Thanx Sanja sanja@indigo.irb.hr From Steve_Maginn@msicam.co.uk Fri Mar 11 04:43:00 1994 Received: from relay2.pipex.net for Steve_Maginn@msicam.co.uk by www.ccl.net (8.6.4/930601.1506) id EAA16373; Fri, 11 Mar 1994 04:21:38 -0500 Received: from janet-mac.msicam.co.uk by relay2.pipex.net with SMTP (PP) id <01812-0@relay2.pipex.net>; Fri, 11 Mar 1994 09:21:28 +0000 Date: 11 Mar 1994 09:25:16 U From: Steve Maginn Subject: Re: CCL-Labeling of CERIUS m To: CCL bulletin board Message-ID: <"relay2.pip.820:11.02.94.09.21.30"@pipex.net> Reply to: RE>CCL:Labeling of CERIUS mode In reply to Howard Reese's question - in CERIUS version 3.2, there is no way of doing this, but in the about-to-be released successor, CERIUS2, there is a comprehensive annotation facility that allows the user to add text in a variety of fonts and colours, add arrows and other means of highlighting. Steve Maginn, Applications Support Scientist, MSI Cambridge, UK -------------------------------------- Date: 10/3/94 7:39 pm To: Steve Maginn From: Howard Reese Received: by msicam.co.uk with SMTP;10 Mar 1994 19:39:05 U Received: from schizoid.msi.com by msicam.co.uk (920330.SGI/SMI-4.1 (MSI-Cambridge)) id AA17363; Thu, 10 Mar 94 19:34:20 GMT Received: from www.ccl.net by schizoid.msi.com (4.1/SMI-4.1) id AA02810; Thu, 10 Mar 94 14:34:56 EST Errors-To: jkl@ccl.net Received: from localhost for chemistry-request@ccl.net by www.ccl.net (8.6.4/930601.1506) id NAA09503; Thu, 10 Mar 1994 13:41:07 -0500 Received: from alchemy.chem.utoronto.ca for hreese@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id NAA09148; Thu, 10 Mar 1994 13:00:11 -0500 Received: from localhost (hreese@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id MAA20314 for chemistry@ccl.net; Thu, 10 Mar 1994 12:56:00 -0500 Date: Thu, 10 Mar 1994 12:56:00 -0500 From: Howard Reese Message-Id: <199403101756.MAA20314@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: CCL:Labeling of CERIUS models Sender: chemistry-request@ccl.net Errors-To: jkl@ccl.net Precedence: bulk Fellow CERIUS users, Lately, I've been using Molecular Simulations CERIUS package to make slides of molecules that are of interest to our group. I would like to add titles and a few lines of data to the models, but there doesn't seem to be any way to annotate a CERIUS model. Does anybody have any suggestions on how to do this? Thanks Howie Reese ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From mitchell_t%frgen.dnet@sb.com Fri Mar 11 05:40:32 1994 Received: from phinet.smithkline.com for mitchell_t%frgen.dnet@sb.com by www.ccl.net (8.6.4/930601.1506) id FAA16595; Fri, 11 Mar 1994 05:13:36 -0500 From: Received: by phinet.smithkline.com (5.57/ULTRIX-az-040392); id AA02482; Fri, 11 Mar 94 05:01:47 -0500 Date: Fri, 11 Mar 94 05:01:46 -0500 Message-Id: <9403111001.AA02482@phinet.smithkline.com> To: "chemistry@ccl.net"%INET.dnet@sb.com Subject: Estimating PKa of amines..... I have published results showing good correlations between PKa and E- HOMO. Assuming an amine nitrogen lone pair orbital is the main component of the HOMO, then it might be expected that the energy of this orbital determines the ease of forming and N-H bond with the incoming proton. See "Mitchell, Tute & Webb, Eur. J. Med. Chem., (1990)25, 117-120" for more details. Tim. ------------------------------------------------------------------------------- | _____ ____ || SmithKline Beecham Pharmaceuticals Ltd | | / ___\\\\ _ \ || Brockham Park | | | |___ \\|_| | || Tim Mitchell (Comp. Chem.) Betchworth | | \____ \ | _ < || Phone: (0)737 36 4535 Surrey | | ____| | | |_| | || Fax: (0)737 36 4539 RH3 7AJ | | \_____/ |____/ || E-Mail: mitchell_t%frgen.dnet@sb.com U.K. | ------------------------------------------------------------------------------- From cw@chemhp.chem.warwick.ac.uk Fri Mar 11 07:40:27 1994 Received: from violet.csv.warwick.ac.uk for cw@chemhp.chem.warwick.ac.uk by www.ccl.net (8.6.4/930601.1506) id HAA17364; Fri, 11 Mar 1994 07:03:47 -0500 Message-Id: <13060.199403111203@violet.csv.warwick.ac.uk> Received: from chemhp.chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id AA13060; Fri, 11 Mar 1994 12:03:42 GMT Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA16714; Fri, 11 Mar 94 12:10:45 GMT From: Craig Wilson Subject: Re: CCL:rate constants To: sanja@indigo.irb.hr Date: Fri, 11 Mar 94 12:10:44 "GMT Cc: CHEMISTRY@ccl.net In-Reply-To: <9403100857.AA07569@indigo.irb.hr>; from "sanja@indigo.irb.hr" at Mar 10, 94 9:57 am Mailer: Elm [revision: 70.85] > Hi, > I am looking for a program to calculate the rate constants > from transition state theory using structures, vibrational frequences and > total energies for the reactants and transition states calculated > by ab initio calculations. I am interesting in some public domain or > commercial software. > Thanx > > Sanja Try POLYRATE 5.0.1, which is available from Prof. Donald G. Truhlar Dept. of Chemistry University of Minnesota 207 Pleasant Street S.E. Minneapolis, Minnesota 55455 U.S.A It will calculate the rate constants for a reaction from the geometries and frequencies of the reactants, transition state & products. I have used Polyrate with ab initio data from Gaussian 92. It takes some time to convert the data (Polyrate requires everything in atomic units), but other than that, it's fine. Good luck, Craig Wilson. Dept. of Chemistry University of Warwick Coventry CV4 7AL U.K. From cw@chemhp.chem.warwick.ac.uk Fri Mar 11 07:54:44 1994 Received: from violet.csv.warwick.ac.uk for cw@chemhp.chem.warwick.ac.uk by www.ccl.net (8.6.4/930601.1506) id HAA17407; Fri, 11 Mar 1994 07:11:22 -0500 Message-Id: <14312.199403111211@violet.csv.warwick.ac.uk> Received: from chemhp.chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id AA14312; Fri, 11 Mar 1994 12:11:12 GMT Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA16834; Fri, 11 Mar 94 12:18:14 GMT From: Craig Wilson Subject: CCL:rate constants To: CHEMISTRY@ccl.net Date: Fri, 11 Mar 94 12:18:13 "GMT Mailer: Elm [revision: 70.85] > Hi, > I am looking for a program to calculate the rate constants > from transition state theory using structures, vibrational frequences and > total energies for the reactants and transition states calculated > by ab initio calculations. I am interesting in some public domain or > commercial software. > Thanx > > Sanja Try POLYRATE 5.0.1, which is available from Prof. Donald G. Truhlar Dept. of Chemistry University of Minnesota 207 Pleasant Street S.E. Minneapolis, Minnesota 55455 U.S.A It will calculate the rate constants for a reaction from the geometries and frequencies of the reactants, transition state & products. I have used Polyrate with ab initio data from Gaussian 92. It takes some time to convert the data (Polyrate requires everything in atomic units), but other than that, it's fine. Good luck, Craig Wilson. Dept. of Chemistry University of Warwick Coventry CV4 7AL U.K. From msrge@csv.warwick.ac.uk Fri Mar 11 08:03:02 1994 Received: from violet.csv.warwick.ac.uk for msrge@csv.warwick.ac.uk by www.ccl.net (8.6.4/930601.1506) id HAA17384; Fri, 11 Mar 1994 07:08:40 -0500 From: Mr C Wilson Message-Id: <13866.199403111208@violet.csv.warwick.ac.uk> Received: by violet.csv.warwick.ac.uk id AA13866; Fri, 11 Mar 1994 12:08:16 GMT Subject: CCL: Rate constants To: sanja@indigo.irb.hr Date: Fri, 11 Mar 1994 12:08:13 +0000 (GMT) Cc: CHEMISTRY@ccl.net X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 910 > Hi, > I am looking for a program to calculate the rate constants > from transition state theory using structures, vibrational frequences and > total energies for the reactants and transition states calculated > by ab initio calculations. I am interesting in some public domain or > commercial software. > Thanx > > Sanja Try POLYRATE 5.0.1, which is available from Prof. Donald G. Truhlar Dept. of Chemistry University of Minnesota 207 Pleasant Street S.E. Minneapolis, Minnesota 55455 U.S.A It will calculate the rate constants for a reaction from the geometries and frequencies of the reactants, transition state & products. I have used Polyrate with ab initio data from Gaussian 92. It takes some time to convert the data (Polyrate requires everything in atomic units), but other than that, it's fine. Good luck, Craig Wilson. Dept. of Chemistry University of Warwick Coventry CV4 7AL U.K. From CUNDARIT@MSUVX1.MEMST.EDU Fri Mar 11 08:40:30 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id IAA18078; Fri, 11 Mar 1994 08:35:07 -0500 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #5958) id <01H9U6BI7LDY8WY3BR@MSUVX1.MEMST.EDU>; Fri, 11 Mar 1994 07:37:05 CST Date: Fri, 11 Mar 1994 07:37:05 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Cambridge Crystallographic Database To: chemistry@ccl.net Message-id: <01H9U6BI7LE08WY3BR@MSUVX1.MEMST.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, We are trying to hunt down a Ln complex crystal structure which was deposited in the Cambridge database around the late 70's and were wondering if it were possible to obtain this data electronically (e.g., as with the ACS's new electronic retrieval of supplementary data) from the Royal Society. Assuming this is possible (electronically, FAX is good too!) what are the mechanics (i.e., cost, info needed, e-mail address, etc.) of getting this accomplished. Thanks. Tom Cundari Asst. Professor Dept. of Chemistry Memphis State University Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 From jwcnmr@watson.ibm.com Fri Mar 11 08:44:22 1994 Received: from watson.ibm.com for jwcnmr@watson.ibm.com by www.ccl.net (8.6.4/930601.1506) id IAA17862; Fri, 11 Mar 1994 08:18:32 -0500 Received: from WATSON by watson.ibm.com (IBM VM SMTP V2R3) with BSMTP id 1347; Fri, 11 Mar 94 08:18:33 EST Received: from YKTVMH by watson.vnet.ibm.com with "VAGENT.V1.0" id 1143; Fri, 11 Mar 1994 08:20:15 EST Received: from flahdo.watson.ibm.com by yktvmh.watson.ibm.com (IBM VM SMTP V2R3) with TCP; Fri, 11 Mar 94 08:20:14 EST Received: by flahdo.watson.ibm.com (IBM OS/2 SENDMAIL VERSION 1.2.12/) id AA0137; Fri, 11 Mar 94 08:18:26 -0500 Message-Id: <9403111318.AA0137@flahdo.watson.ibm.com> Date: Thu, 10 Mar 94 14:23:48 EST From: "James W. Cooper" Reply-To: "James W. Cooper, Ph.D." To: chemistry@ccl.net Subject: Call for papers: Multitasking Workstations X-External-Networks: yes Multitasking Workstations for Scientists American Chemical Society Meeting Computers in Chemistry Division Washington, DC August 21-26, 1994 Purpose: To discuss applications and implications of modern multitasking computers and operating systems in chemistry. This provides a forum for presenters to discuss not only Unix applications, but OS/2, NT, Solaris, Chicago, and other newer operating systems and platforms such as Alpha Risc and the PowerPC. Papers in any area of chemistry will be considered, but papers describing the newest hardware and software widgets without actual chemical applications will be discouraged. Abstracts may be submitted by E-mail(preferably) or snail mail on an ACS Abstract form to James W. Cooper, jwcnmr@watson.ibm.com, IBM T J Watson Research Center, P O Box 218, Yorktown Heights, NY 10598. voice:914-945-1356 fax:914-945-2141. All abstracts must be received by Friday, April 15, 1994. James W. Cooper IBM T J Watson Research Center From rossi@watson.ibm.com Fri Mar 11 12:40:31 1994 Received: from watson.ibm.com for rossi@watson.ibm.com by www.ccl.net (8.6.4/930601.1506) id MAA20624; Fri, 11 Mar 1994 12:13:23 -0500 Received: from WATSON by watson.ibm.com (IBM VM SMTP V2R3) with BSMTP id 5225; Fri, 11 Mar 94 12:13:24 EST Received: from YKTVMH by watson.vnet.ibm.com with "VAGENT.V1.0" id 4746; Fri, 11 Mar 1994 12:15:05 EST Received: from nic-support.watson.ibm.com by yktvmh.watson.ibm.com (IBM VM SMTP V2R3) with TCP; Fri, 11 Mar 94 12:15:03 EST Received: by nic-support.watson.ibm.com (AIX 3.2/UCB 5.64/930311) id AA21540; Fri, 11 Mar 1994 12:13:18 -0500 Message-Id: <9403111713.AA21540@nic-support.watson.ibm.com> To: chemistry@ccl.net Subject: Call For Papers -- ACS Computers in Chemistry Division Date: Fri, 11 Mar 94 12:13:18 -0500 From: "Angelo R. Rossi" *************** CALL FOR PAPERS *************** American Chemical Society Computers in Chemistry Division Washington, D.C. Meeting, August 21-26, 1994 Program Chair: Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Four(4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1994 to respective session or symposium chairpersons. PLEASE NOTE =========== Inquiries about individual topical sessions should be made directly to the appropriate session chair. Inquires and abstracts for the General Oral and Poster Sessions should be addressed to the Program Chair. =========== The Program =========== Bonding Models in Chemistry -- Two Sessions. Professor Timothy R. Hughbanks, Department of Chemistry, College Station, Texas 77843; Voice: 409-845-0215; Fax: 409-847-8860; e-mail: trh@chemvx.tamu.edu; Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Molecular Dynamics on Parallel Computers -- Two Sessions. Dr. Bernard R. Brooks, Molecular Graphics and Simulation Laboratory, Division of Computer Research and Technology, NIH, Bethesda, Maryland 20892; Voice: 301-496-0148; Fax: 301-496-2172; e-mail: brbrooks@helix.nih.gov. Simulation of Membranes and Other Liquid Crystalline Systems -- Two Sessions. Dr. Richard W. Pastor, Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, Bethesda, Maryland 20892; Voice: 301-496-9508; Fax: 301-496-4684; e-mail: rwpastor@helix.nih.gov. Current Topics in Computational Polymer Science -- Two Sessions. Dr. John P. Puglia, Koch Membrane Systems, 850 Main Street, Wilmington, MA 01887; Voice: 508-657-4250; Fax: 508-657-5208; e-mail: johnp@world.std.com. Theoretical and Computational Modelling of NLO and Electronic Materials -- Five Sessions Dr. A. T. Yeates, Wright Laboratory, Materials Directorate, WL/MLBP Bldg. 654, 2941 P St. Ste. 1, Wright-Patterson AFB, OH 45433-7750; Voice: 513-255-9138; Fax: 513-255-9157; e-mail: yeatesat@picard.ml.wpafb.af.mil; Dr. S. Karna, Photonics Research Laboratory, Dept. of Chemistry, SUNY Buffalo, Buffalo, NY 14214; Voice: 716-829-3010; Fax: 716-829-2447; e-mail: chekarna@ubvm.cc.buffalo.edu Computational Advances in Chemical Dynamics -- Two Sessions. Dr. Evelyn Goldfield, Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, IL 60439; Voice: 708-252-4121; Fax: 708-252-4470; e-mail: evi@tc.cornell.edu. Experimental Design for Chemical Models -- Two Sessions. Dr. Karen Rappaport, Hoechst Celanese Research Division, R. L. Mitchell Technical Center, 86 Morris Ave., Summit, NJ 07901; Voice: 908-522-7868; Fax: 908-522-3913; e-mail: kdr@rlmtc.enet.hcc.com. What Chemists Should Know About Computers and How To Get It. -- One Session. Professor Raymond E. Dessy, Chemistry Department, Virginia Polytechnic Institute and State University, 107 Davidson Hall, Blacksburg, Virginia 24061; Voice: 703-231-5842; Fax: 703-231-3255; e-mail: dessyre@vtcc1.cc.vt.edu; Molecular Similarity and Database for Drug Design -- Two Sessions. Dr. B. D. Silverman, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice 914-784-7055; Fax: 914-784-7055; e-mail: sil@watson.ibm.com. Dr. Dave Weiniger. Daylight CIS, 419 East Palace Ave., Santa FE, NM 87501; Voice: 505-989-1000; Fax: 505-989-1200; e-mail: dave@daylight.com. Artificial Intelligence in Chemistry -- Three Sessions. Professor Dan P. Dolata, Department of Chemistry, University of Arizona, Tucson, Arizona 85721; Voice: 602-621-6337; Fax: 602-621-8407; e-mail: dolata@mercury.aichem.arizona.edu. Multitasking Workstations for Scientists -- Two Sessions. Dr. James W. Cooper, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-1356; Fax: 914-945-2141; e-mail: jwcnmr@watson.ibm.com. General Computational Chemistry - Poster and Oral Sessions. Dr. Angelo Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. From HOAREN@CSOVAX.PORTSMOUTH.AC.UK Fri Mar 11 13:40:31 1994 Received: from sun2.nsfnet-relay.ac.uk for HOAREN@CSOVAX.PORTSMOUTH.AC.UK by www.ccl.net (8.6.4/930601.1506) id NAA21049; Fri, 11 Mar 1994 13:01:02 -0500 From: Message-Id: <199403111801.NAA21049@www.ccl.net> Via: uk.ac.portsmouth.csovax; Fri, 11 Mar 1994 16:39:21 +0000 Date: Fri, 11 Mar 94 16:38 GMT To: CHEMISTRY Subject: motif and linux Dear netters, Does anyone know if there is a motif windows manager available for linux on the p.c. If there is where is it available from ? Thanks, Neil Neil Hoare University of Portsmouth, U.K. hoaren@uk.ac.portsmouth.csovax From g9226575@mcmail.cis.mcmaster.ca Fri Mar 11 14:42:32 1994 Received: from mcmail.cis.mcmaster.ca for g9226575@mcmail.cis.mcmaster.ca by www.ccl.net (8.6.4/930601.1506) id OAA22152; Fri, 11 Mar 1994 14:04:05 -0500 Received: by mcmail.cis.mcmaster.ca id AA06041 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Fri, 11 Mar 1994 14:03:33 -0500 Date: Fri, 11 Mar 1994 14:03:26 -0500 (EST) From: Byron DeLaBarre Subject: Re: CCL:Cambridge Crystallographic Database To: CUNDARIT@memstvx1.memst.edu Cc: chemistry@ccl.net In-Reply-To: <01H9U6BI7LE08WY3BR@MSUVX1.MEMST.EDU> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII In response to Prof. Cundari's question about CCD I don't know about American sites, but we have access through the NRC at telnet address info.cisti.nrc.ca. From there we have access to the Cambridge Database. You'll have to contact them about getting an account. The searching is fairly inexpensive (about $3-7) for a rountine search. I'm not sure about other hidden costs as I am only a lowly grad student. Byron DeLaBarre Laboratory for Inorganic Medicine McMaster University Hamilton, Ontario, Canada 905 525 9140 x22013 From cooksj@ttown.apci.com Fri Mar 11 17:40:33 1994 Received: from ttown.apci.com for cooksj@ttown.apci.com by www.ccl.net (8.6.4/930601.1506) id RAA29044; Fri, 11 Mar 1994 17:03:52 -0500 Received: by ttown.apci.com (5.57/Ultrix3.0-C) id AA18762; Fri, 11 Mar 94 17:05:07 -0500 Date: Fri, 11 Mar 94 17:05:07 -0500 From: cooksj@ttown.apci.com (Stephen J. Cook) Message-Id: <9403112205.AA18762@ttown.apci.com> To: chemistry@ccl.net Subject: Accessible surface areas (again) Reply-To: cooksj@ttown.apci.com Hi Everybody, A couple of days ago, I asked about programs to calculate accessible surface areas. I received many responses (thanks!), most of which told me to consult QCPE. 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 structures (e.g. sodalite cages) which could theoretically encapsulate a small molecule. However, the openings into these cages are not big enough to admit any of these molecules. So...if the surface rendering algorithm is naive, then the calculate surface area will be much higher than the actual "accessible" area. Can anyone tell me if the surface area programs from QCPE or anyone else will distinguish between these different kinds of surfaces? Steve Cook ********************************************************************* * Steve Cook cooksj@ttown.apci.com * * Air Products and Chemicals, Inc. Tel. (610) 481-2135 * * 7201 Hamilton Blvd. FAX (610) 481-2446 * * Allentown, PA 18195 * * USA * ********************************************************************* * Emacs - the choice of a GNU generation * ********************************************************************* From PODOSNNA@ACFcluster.NYU.EDU Fri Mar 11 18:40:34 1994 Received: from AXP3.ACF.NYU.EDU for PODOSNNA@ACFcluster.NYU.EDU by www.ccl.net (8.6.4/930601.1506) id RAA29366; Fri, 11 Mar 1994 17:42:20 -0500 From: Received: from ACFcluster.NYU.EDU by ACFcluster.NYU.EDU (PMDF V4.2-13 #5342) id <01H9URF5O50GCB9EDU@ACFcluster.NYU.EDU>; Fri, 11 Mar 1994 17:41:41 EST Date: Fri, 11 Mar 1994 17:41:40 -0500 (EST) Subject: compiling AMPAC To: chemistry@ccl.net Message-id: <01H9URF5O6W2CB9EDU@ACFcluster.NYU.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, I have a problem with recompiling AMPAC 2.1 (QCPE 506) on Open VMS. The program runs perfectly under VMS, however under Open VMS it does not run. Diagnostics: high level arithmetic error subroutine FOCK1 line 131 FOCK2 line 132 Any workarounds? SIncerely, Andrew Podosenin From d3f012@pellucidar.pnl.gov Fri Mar 11 19:40:36 1994 Received: from pnlg.pnl.gov for d3f012@pellucidar.pnl.gov by www.ccl.net (8.6.4/930601.1506) id SAA29929; Fri, 11 Mar 1994 18:57:19 -0500 From: Received: from pellucidar.pnl.gov (130.20.182.74) by pnlg.pnl.gov; Fri, 11 Mar 94 15:55 PST Received: by pellucidar.pnl.gov (920330.SGI/920502.SGI) for @pnlg.pnl.gov:chemistry@ccl.net id AA01622; Fri, 11 Mar 94 15:55:05 -0800 Date: Fri, 11 Mar 94 15:55:05 -0800 Subject: Chemistry Demos To: chemistry@ccl.net Message-id: <9403112355.AA01622@pellucidar.pnl.gov> X-Envelope-to: chemistry@ccl.net Can anyone give me references or other information on interesting chemistry demonstrations? For example, I remember seeing some interesting chemical oscilations, and phosphorescence demonstrations several years ago...anything along these lines would be of interest. Send info directly to me, I will summarize what I find out. Thanks in advance. Mark ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 Argus available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README_ARGUS file first. Argus integrals source code available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README_INTS file first. ************************************************************************** From MURASHOV@chem1.chem.dal.ca Fri Mar 11 21:40:36 1994 Received: from snoopy.ucis.dal.ca for MURASHOV@chem1.chem.dal.ca by www.ccl.net (8.6.4/930601.1506) id VAA00539; Fri, 11 Mar 1994 21:38:33 -0500 Received: from chem1.chem.dal.ca by snoopy.ucis.dal.ca (4.1/SMI-4.1.1) id AA07992; Fri, 11 Mar 94 22:38:25 AST Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.1); Fri, 11 Mar 94 22:38:25 -0400 From: "MURASHOV VLADIMIR" To: chemistry@ccl.net Date: Fri, 11 Mar 1994 22:37:54 AST Subject: FUNGUS Priority: normal X-Mailer: PMail v3.0 (R1a) Message-Id: <271E53940DD@chem1.chem.dal.ca> Dear netters, I am in big need for a computer simulation codes for MD simulation in solid state. Could somebody send me any information on program "FUNGUS"? I would really appreciate it. Thank you very much. Vladimir. murashov@ac.dal.ca Dalhousie University, Halifax, Canada