From D.Winkler@chem.csiro.au Thu Jul 7 21:51:16 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.9/930601.1506) id VAA22302; Thu, 7 Jul 1994 21:43:39 -0400 Received: from chem.csiro.au ([138.194.40.143]) by auric.chem.csiro.au with SMTP id AA09751 (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 8 Jul 1994 11:42:19 +1000 Date: Fri, 8 Jul 94 11:44:48 EST From: "Dr. Dave Winkler" Subject: Announcement: MGS meeting for 1995 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net Cc: inoue@greencross.co.jp X-Mailer: LeeMail 2.0.4 Message-Id: P R E L I M I N A R Y N O T I C E INTERNATIONAL MOLECULAR GRAPHICS SOCIETY MEETING 1995 The MGS 95 meeting will be held from: 27 August - 1 September 1995 Daydream Island, near the Great Barrier Reef, Queensland Australia. This meeting will also involve the Royal Australian Chemical Institute (RACI) Division of Medicinal and Agricultural Chemistry. The meeting will cover all aspects of molecular design. The venue is a resort island in the Whitsundays and offers a full range of facilities. The program will be organized like Gordon conferences with morning and evening sessions, allowing time for interaction during the afternoons. Further information on registration, program, costs etc will be posted in the near future. Information can be obtained from myself or other members of the organizing committee: Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) Northern hemisphere representatives are: Dr. Bob Langridge, UCSF (North America) Dr. Mike Hann, Glaxo UK, (Europe) Prof. Akiko Itai, University of Tokyo (Asia) Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From jmeehan@cc.utas.edu.au Fri Jul 8 06:51:55 1994 Received: from corinna.its.utas.edu.au for jmeehan@cc.utas.edu.au by www.ccl.net (8.6.9/930601.1506) id CAA23344; Fri, 8 Jul 1994 02:58:05 -0400 Received: from tasman.cc.utas.edu.au by corinna.its.utas.edu.au with SMTP id AA07521 (5.67a/IDA-1.5 for ); Fri, 8 Jul 1994 16:58:46 +1000 Date: Fri, 8 Jul 1994 16:50:40 +1000 (EST) From: John Meehan Subject: problem with ANALYT in Mopac7 To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII G'day everyone, I've been looking at mopac7 recently and have a problem. The problem is that I have discovered a problem when I specify ANALYT. I get a recurring error sqrt: DOMAIN error sqrt: DOMAIN error over and over again!!!! Does anyone know what the problem is and/or have a fix for it. sqrt ONLY occurs in ef.f in the source code. Any ideas????? Cheers John ---------------------------------------------- John Meehan O CH2-COOH Department of Biochemistr " / University of Tasmania, HO-P-O-C-COOH Austral | \ HO CH2-COOH PHOSPHOCITRIC ACID ---- A powerful, natural inhibitor of Pathological Biomineralization ---------------------------------------------- From herbert.homeier@rchs1.chemie.uni-regensburg.de Fri Jul 8 09:51:34 1994 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by www.ccl.net (8.6.9/930601.1506) id JAA27148; Fri, 8 Jul 1994 09:26:56 -0400 Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA20737 (5.65c/IDA-1.4.4 for ); Fri, 8 Jul 1994 15:27:48 +0200 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA07751; Fri, 8 Jul 94 15:25:03 +0200 Date: Fri, 8 Jul 94 15:25:03 +0200 From: Herbert Homeier (t4720) Message-Id: <9407081325.AA07751@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: GACS (Guide to Available Chemistry Software) Project ? Reply-To: na.hhomeier@na-net.ornl.gov Hello all, There a many places where archives for chemistry software are under current development. But still, software for a given problem is often difficult to find. In my opinion, there is a need for a Guide to Available Chemistry Software (GACS) Project. It should be similar in spirit to the Guide to Available Mathematical Software (GAMS) project. This is a database structured by problem classes and subclasses. The database contains the pointer to a place where the software can be obtained. GAMS is available under gopher or WWW as # Type=1 Name=GAMS (Guide to Available Mathematical Software project) Path= Host=gams.nist.gov Port=70 URL: http//gams.nist.gov # and offers a telnet and an X11 user interface. Maybe that some features of a GACS are already implemented or under construction. My question is whether anybody knows of any GACS-like project or plans for it. If there is some interest group for such a project, please let me know. Perhaps it is not too much effort to get a GACS started. It might be possible to get interface and database software >from the GAMS people. Then, some people have to decide on a class/subclass structure of common chemical problems for which software is available or desirable. The most laborious part would be to enter the data per software module. But this could perhaps be done in some "automated" fashion or by each software provider for his/her software. What do you think about this? In case of suffient response I will summarize to CCL. Best regards Herbert -------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov -------------------------------------------------------------- From CUNDARIT@MSUVX1.MEMPHIS.EDU Fri Jul 8 11:51:41 1994 Received: from msuvx1.memphis.edu for CUNDARIT@MSUVX1.MEMPHIS.EDU by www.ccl.net (8.6.9/930601.1506) id LAA28850; Fri, 8 Jul 1994 11:49:08 -0400 From: Received: from MSUVX1.MEMPHIS.EDU by MSUVX1.MEMPHIS.EDU (PMDF V4.3-8 #5958) id <01HEGLQHB56EA3J8HD@MSUVX1.MEMPHIS.EDU>; Fri, 08 Jul 1994 10:50:21 -0500 (CDT) Date: Fri, 08 Jul 1994 10:50:21 -0500 (CDT) Subject: Solid State Extended Huckel Program To: chemistry@ccl.net Message-id: <01HEGLQHB56GA3J8HD@MSUVX1.MEMPHIS.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, A colleague of mine wanted to know about the availability of a solid state extended Huckel program. I recall something on the net a few weeks ago, but did not take note of it. Is this program available from QCPE and, if so, can it be gotten by ftp? Thanks. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Address until the end of August Asst. Professor of Chemistry Tom Cundari Computational Inorganic Chemistry Lab Visiting Scientist University of Memphis CST-3, C346 Memphis, TN 38152 Los Alamos National Lab phone: 901-678-2629 Los Alamos, NM 87545 fax: 901-678-3447 e-mail: cundarit@memstvx1.memst.edu http://www.memst.edu/chemistry/umchem.html ------------------------------------------------------------------------------- From arsoftwa@clark.net Fri Jul 8 12:51:37 1994 Received: from clark.net for arsoftwa@clark.net by www.ccl.net (8.6.9/930601.1506) id LAA28962; Fri, 8 Jul 1994 11:57:33 -0400 Received: (from arsoftwa@localhost) by clark.net (8.6.9/8.6.9) id LAA12057; Fri, 8 Jul 1994 11:58:30 -0400 Date: Fri, 8 Jul 1994 11:58:30 -0400 (EDT) From: Welcome to ARSoftware Subject: ANNOUNCE HSC Chemistry V2 Now Available To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII HSC Chemistry for Windows Version 2.0 Now Available Contact: George West - west@arsoftware.arclch.com (800) 257-0073, (301) 459-3773 - Browser available, open URL http://arsoftware.arclch.com LANDOVER, MD -- ARSoftware HSC Chemistry for Windows Version 2.0, a chemical reaction and equilibrium software application is now available. Version 2.0 offers many new features that make HSC faster, more powerful, and a lot more versatile. The new version is 2 to 4 times faster (depending on application), contains 1000 new organic compounds, an improved Gibbs program, and more. A few of HSC Version 2.0's features: (reviews to follow shortly) Over 2000 additional compounds (over 1000 are organic) - User-defined database expanded to 3000 compounds - Equilibrium calculations performed as functions of pressure, temperature, and amount - Read and write Solgasmix files - Reactants and product amounts can be defined in moles, grams, and liters - Upgraded phase stability diagram - Quick and easy importing and exporting of ASCII files to and from the main and user-defined databases - User-defined database can be read to Microsoft Excel as a text file for editing and returned to HSC. HSC has a wide range of application possibilities in industry, research, and education. All calculations will automatically access an integrated thermochemical database that now includes more than 8000 compounds. System requirements: MS Windows 3 or later. Minimum hardware: 386SX- based PC, 2MB RAM, hard disk, EGA card and mouse. From EWING@jcvaxa.jcu.edu Fri Jul 8 13:51:38 1994 Received: from jcvaxa for EWING@jcvaxa.jcu.edu by www.ccl.net (8.6.9/930601.1506) id NAA01064; Fri, 8 Jul 1994 13:37:33 -0400 Received: from jcvaxa.jcu.edu by jcvaxa.jcu.edu (PMDF V4.3-7 #6158) id <01HEGRS231WG8WWHFF@jcvaxa.jcu.edu>; Fri, 8 Jul 1994 13:39:58 EST Date: Fri, 08 Jul 1994 13:39:58 -0500 (EST) From: "DAVID W. EWING (216) 397-4742" Subject: Question on enforcing symmetry in MOPAC93 To: chemistry@ccl.net Message-id: <01HEGRS27VIA8WWHFF@jcvaxa.jcu.edu> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: EWING MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT MOPAC93 Users: We cannot seem to enforce symmetry in some of our optimizations. Sample input and output are given below. Any suggestions? Thank you in advance for any thoughts anyone may have on this! Dave Ewing John Carroll University ewing@jcvaxa.jcu.edu -------------------------------------------------------------- MNDO SYMMETRY EF DI PERFLUORO METHYL ETHER O C 1.4 1 C 1.4 0 130 1 1 2 F 1.3 1 110 1 60 0 2 1 3 F 1.3 0 110 0 180 0 2 1 3 F 1.3 0 110 0 300 0 2 1 3 F 1.3 0 110 0 60 0 3 1 2 F 1.3 0 110 0 180 0 3 1 2 F 1.3 0 110 0 300 0 3 1 2 0 0.0 0 0 0 0 0 0 0 0 2, 1, 3 4, 1, 5, 6, 7, 8, 9 4, 2, 5, 6, 7, 8, 9 ******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 7 09:22:50 1994 * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * EF - USE EF ROUTINE FOR MINIMUM SEARCH ***********************************************************************030BY030 PARAMETER DEPENDENCE DATA REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) DESCRIPTIONS OF THE FUNCTIONS USED MNDO EF SYMMETRY DI PERFLUORO METHYL ETHER ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 O 2 C 1.40000 * 1 3 C 1.40000 130.00000 * 1 2 4 F 1.30000 * 109.00000 * 60.00000 2 1 3 5 F 1.30000 110.00000 180.00000 2 1 3 6 F 1.30000 110.00000 -60.00000 2 1 3 7 F 1.30000 110.00000 60.00000 3 1 2 8 F 1.30000 110.00000 180.00000 3 1 2 9 F 1.30000 110.00000 -60.00000 3 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.4000 0.0000 0.0000 3 C -0.8999 1.0725 0.0000 4 F 1.8232 0.6146 1.0645 5 F 1.8446 -1.2216 0.0000 6 F 1.8446 0.6108 -1.0579 7 F -0.7178 1.8057 -1.0579 8 F -2.1215 0.6278 0.0000 9 F -0.7178 1.8057 1.0579 C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) MOLECULAR POINT GROUP : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 28 INTERATOMIC DISTANCES 0 O 1 C 2 C 3 F 4 F 5 F 6 ------------------------------------------------------------------------------ O 1 0.000000 C 2 1.400000 0.000000 C 3 1.400000 2.537662 0.000000 F 4 2.198879 1.300000 2.959442 0.000000 F 5 2.212454 1.300000 3.577033 2.122544 0.000000 F 6 2.212454 1.300000 2.977382 2.122544 2.115874 0.000000 F 7 2.212454 2.977382 1.300000 3.518567 4.104839 2.827328 F 8 2.212454 3.577033 1.300000 4.085868 4.376139 4.104839 F 9 2.212454 2.977382 1.300000 2.806357 4.104839 3.531388 0 F 7 F 8 F 9 ------------------------------------------ F 7 0.000000 F 8 2.115874 0.000000 F 9 2.115874 2.115874 0.000000 DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 1.98 TIME LEFT: 3598.0 GRAD.: 113.872 HEAT:-342.7629 CYCLE: 2 TIME: 1.22 TIME LEFT: 3596.8 GRAD.: 15.769 HEAT:-345.8834 CYCLE: 3 TIME: 1.22 TIME LEFT: 3595.6 GRAD.: 3.922 HEAT:-345.9849 CYCLE: 4 TIME: 1.32 TIME LEFT: 3594.3 GRAD.: 2.659 HEAT:-346.0091 CYCLE: 5 TIME: 1.33 TIME LEFT: 3592.9 GRAD.: 1.976 HEAT:-346.0177 CYCLE: 6 TIME: 1.33 TIME LEFT: 3591.6 GRAD.: 0.485 HEAT:-346.0199 RMS GRADIENT = 0.48517 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- MNDO EF SYMMETRY DI PERFLUORO METHYL ETHER GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED MNDO CALCULATION MOPAC 93.00 Thu Jul 7 09:23:00 1994 FINAL HEAT OF FORMATION = -346.01988 KCAL = -1447.74720 KJ TOTAL ENERGY = -3456.29585 EV ELECTRONIC ENERGY = -11240.10933 EV POINT GROUP: Cs CORE-CORE REPULSION = 7783.81348 EV WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT IONIZATION POTENTIAL = 15.29658 NO. OF FILLED LEVELS = 28 MOLECULAR WEIGHT = 154.012 SCF CALCULATIONS = 7 COMPUTATION TIME = 9.152 SECONDS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 O 2 C 1.41239 * 1 3 C 1.40000 132.06566 * 1 2 4 F 1.35705 * 108.94444 * 60.00000 2 1 3 5 F 1.30000 110.00000 180.00000 2 1 3 6 F 1.30000 110.00000 -60.00000 2 1 3 7 F 1.30000 110.00000 60.00000 3 1 2 8 F 1.30000 110.00000 180.00000 3 1 2 9 F 1.30000 110.00000 -60.00000 3 1 2 From nash@chem.wisc.edu Fri Jul 8 14:51:39 1994 Received: from fozzie.chem.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.9/930601.1506) id OAA01788; Fri, 8 Jul 1994 14:19:11 -0400 Received: by fozzie.chem.wisc.edu; id AA16814; 5.57/42; Fri, 8 Jul 94 13:20:13 -0500 Message-Id: <9407081820.AA16814@fozzie.chem.wisc.edu> X-Sender: nash@fozzie.chem.wisc.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 8 Jul 1994 13:20:13 -0500 To: chemistry@ccl.net From: nash@chem.wisc.edu (John R. Nash) Subject: G92/DFT SUMMARY: "Spurious integrated..." Thanks to all who replied to my question about "spurious integrated density" in G92/DFT. As many of you noted, I have revision F, and the problem is apparently fixed in revision G. So, the best solution is to update. To summarize the work-arounds for revisions earlier than G: 'Int=FineGrid' helps (and this is what I had done), and 'SCF=NoVarAcc' should be used as well. Another suggestion was to use GUESS=ALWAYS, which often helps. The workarounds are NOT required for revision G and higher. I should note that in general, I am happy with G92/DFT as a convenient and familiar implementation of this calculational method. Thanks again for all of the timely and informative replies. -john nash -===-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-===- From jmolmod@organik.uni-erlangen.de Fri Jul 8 14:58:46 1994 Received: from faui45.informatik.uni-erlangen.de for jmolmod@organik.uni-erlangen.de by www.ccl.net (8.6.9/930601.1506) id NAA01404; Fri, 8 Jul 1994 13:55:41 -0400 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA08877 (5.65c-6/7.3v-FAU); Fri, 8 Jul 1994 19:56:29 +0200 Received: by organik.uni-erlangen.de; id AA16870 (5.64/7.3n-FAU); Fri, 8 Jul 94 19:51:45 +0200 From: Journal of Molecular Modeling Message-Id: <9407081751.AA16870@derioc1.organik.uni-erlangen.de> Subject: Announce: JOURNAL OF MOLECULAR MODELING To: chemistry@ccl.net Date: Fri, 8 Jul 94 19:51:43 METDST Cc: roth@organik.uni-erlangen.de (Henryette Roth) X-Mailer: ELM [version 2.3 PL11] *********************************** * * * Journal of Molecular Modeling * * * *********************************** Megalon S.A. will be launching a fully electronical journal, the JOURNAL OF MOLECULAR MODELING on the first of January 1995. The JOURNAL OF MOLECULAR MODELING will accept papers from all areas of molecular and materials modeling both applications and method development, ranging from classical and quantum mechanical modeling, QSAR, "de novo" ligand design, neural nets, genetic algorithm, expert systems, information retrieval and management etc. J.Mol.Mod. will be edited by Tim Clark at the University of Erlangen. Tim Clark, editor, Erlangen 1994. **** Further informations follows below *********************************** The new JOURNAL OF MOLECULAR MODELING is an attempt to overcome the financial problems associated with publishing full color illustrations conventionally at a resonable cost and to avoid the long publication delays often associated with bimonthly or quarterly conventional journals. The journal will accept papers >from all areas of molecular and materials modeling, both applications and method development. Papers will be subject to the normal peer-review system. It is anticipated that the first year's issue will correspond to a roughly bimonthly conventional journal, although, as outlined below, the JOURNAL OF MOLECULAR MODELING will not actually consist of papers grouped together into regular issues. Articles published in the journal will be published first as PostScript andcommon word-processor files on the two Megalon FTP-servers. Access for subscribers will either be via FTP or by Gopher. A CD-rom version will be released at the end of each year. A classical bound full color hardcopy version will also be available at the end of each year. Subscribers will be notified of new papers being placed on the servers by Email and will then be able to download the PostSript manuscript to their own workstation or PC, where they may either view it with a public domain PostScript viewer, or print it in black or white or color, depending on thier hardware. The servermode of publication means that the journal must not adhere to a fixed number of issues per year, but rather that the individual papers will become available as soon as they are accepted and proof-read. This should lead to unprecedently short publication times. Papers may also be submitted electronically and as much of the refereeing process as possible will use electronic communications. Subscription Rates: > Personal Subscriptions (FTP or Gopher access, Email notification of papers) $ 75.- p.a. > Personal Subscriptions (FTP or Gopher access, Email notification of papers and CD-rom of the entire volume at the end of the year) $ 100.- p.a. > Library or Industrial Subscriptions (FTP or Gopher access, Email notification of papers and CD-rom of the entire volume at the end of the year) $ 200.- p.a. > CD-rom of past year's volumes $ 100.- p.a. > Individual reprints (color) will be available after publication on a per page price basis. Ordering information will be published with the journal contents. > A bound color hardcopy of each year's volume will be available, probably from the Springer Verlag, Heidelberg. ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ Journal of Molecular Modeling ^ ^ Computer-Chemie-Centrum ^ ^ Universitaet Erlangen-Nuernberg ^ ^ Naegelsbachstrasse 25 ^ ^ D-91052 Erlangen ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ email: jmolmod@organik.uni-erlangen.de ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From dobado@ugr.es Fri Jul 8 15:51:40 1994 Received: from relay.rediris.es for dobado@ugr.es by www.ccl.net (8.6.9/930601.1506) id PAA03085; Fri, 8 Jul 1994 15:40:54 -0400 Received: from rediris.es by relay.rediris.es (PMDF V4.2-14 #4193) id <01HEH8NH1GNK8WXH93@relay.rediris.es>; Fri, 8 Jul 1994 21:42:13 GMT+1 X400-Received: by mta iris-dcp in /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 8 Jul 1994 21:41:44 UTC+0100 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 8 Jul 1994 21:40:59 UTC+0200 Date: Fri, 8 Jul 1994 21:40:59 UTC+0200 From: Welcome to ARSoftware Subject: CCL:ANNOUNCE HSC Chemistry V2 Now Available Sender: dobado@ugr.es To: chemistry@ccl.net Message-id: Content-identifier: Content-transfer-encoding: 7BIT Conversion: Prohibited X400-Content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=iris/ADMD=mensatex/C=es/;940708214059] X400-Originator: dobado@ugr.es X400-Recipients: chemistry@ccl.net >Errors-to: ccl@ccl.net >X-Envelope-to: dobado@ugr.es, jaouad@ugr.es >Content-type: TEXT/PLAIN; charset=US-ASCII >MIME-Version: 1.0 >Precedence: bulk HSC Chemistry for Windows Version 2.0 Now Available Contact: George West - west@arsoftware.arclch.com (800) 257-0073, (301) 459-3773 - Browser available, open URL http://arsoftware.arclch.com LANDOVER, MD -- ARSoftware HSC Chemistry for Windows Version 2.0, a chemical reaction and equilibrium software application is now available. Version 2.0 offers many new features that make HSC faster, more powerful, and a lot more versatile. The new version is 2 to 4 times faster (depending on application), contains 1000 new organic compounds, an improved Gibbs program, and more. A few of HSC Version 2.0's features: (reviews to follow shortly) Over 2000 additional compounds (over 1000 are organic) - User-defined database expanded to 3000 compounds - Equilibrium calculations performed as functions of pressure, temperature, and amount - Read and write Solgasmix files - Reactants and product amounts can be defined in moles, grams, and liters - Upgraded phase stability diagram - Quick and easy importing and exporting of ASCII files to and from the main and user-defined databases - User-defined database can be read to Microsoft Excel as a text file for editing and returned to HSC. HSC has a wide range of application possibilities in industry, research, and education. All calculations will automatically access an integrated thermochemical database that now includes more than 8000 compounds. System requirements: MS Windows 3 or later. Minimum hardware: 386SX- based PC, 2MB RAM, hard disk, EGA card and mouse. ---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 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV From arsoftwa@clark.net Fri Jul 8 16:02:06 1994 Received: from clark.net for arsoftwa@clark.net by www.ccl.net (8.6.9/930601.1506) id PAA03209; Fri, 8 Jul 1994 15:50:51 -0400 Received: (from arsoftwa@localhost) by clark.net (8.6.9/8.6.9) id PAA18287; Fri, 8 Jul 1994 15:51:52 -0400 Date: Fri, 8 Jul 1994 15:51:51 -0400 (EDT) From: Welcome to ARSoftware Subject: REVIEW R&D Mag - Speed Up Your Chemistry To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII (More info available on WWW, open URL: http://arsoftware.arclch.com) HSC Chemistry for Windows Review in the November, 1993 issue of R&D Magazine The following material is copyrighted by R&D "Speed Up Your Chemistry" by Tim Studt (The following review was performed on Version 1.1, Version 2.0 has many new enhancements and additions.) After using it for only a few months, Judith Ulan already feels that HSC Chemistry for Windows could give her company the ability to patent a new process. Ulan, a research chemist at Chemetics, Richmond, British Columbia, Canada, uses the HSC Chemistry software package to evaluate chlor-alkali equilibria for different material compositions and temperatures. She then uses this data to evaluate bleaching processes for pulp-and-paper factories. Outokumpu's HSC Chemistry is a PC-based system that solves chemical reaction and equilibrium problems by using data from various thermodynamic and electrochemical databases. "You could perform these analyses by looking up tables in books, but the books slow you down and your mind gets tired from all the number crunching," says Ulan. "HSC Chemistry lets you quickly change materials and operating conditions in a reaction. Each iteration of my problems only take from 30 seconds to 2 minutes to solve." Similarly, Barry Verdegan, manager of filtration research analysis at Nelson Industries, Stoughton, WI, uses HSC Chemistry to speed up development of high-performance filter systems. "We use HSC Chemistry to evaluate how various filter materials operate at different temperatures," says Verdegan. "Tests evaluating our filters' solid-liquid interfaces and gas vapor effects would take about six months to perform. It only takes about two weeks to perform a software analysis with HSC Chemistry." HSC Chemistry has six calculation options for different types of chemical problems: reaction problems, equilibrium compositions, heat and material balances, formula weights, phase-stability diagrams, and Eh-pH diagrams. A special cell equilibrium calculation option also is available for calculating charge and phase composition in electrochemical cells, such as batteries. All HSC Chemistry calculations draw upon a thermochemical data-base containing enthalpy, entropy, and heat capacity data for more than 5,600 chemical compounds. Users also can edit and save new data to this database. Reaction equations typed into HSC Chemistry's input field result in a tabular display of thermochemical data - such as heats of reaction and equilibrium constants - that is similar to those presented in many thermochemical data books. The results, however, are displayed immediately and exactly at the temperatures desired. The equilibrium compositions section of HSC Chemistry gives you the product amounts from a given amount of raw material at a theoretical equilibrium state. "HSC is easy to use, but you really have to be careful about knowing basic chemical reactions," says Chemetics' Ulan. "Occasionally, the program can extrapolate to show an impossible condition, which is obvious if you know your basics. The software helps by giving you a warning when it is extrapolating." Verdagen agrees. "You really have to know your basics and set realistic boundary conditions." "Additionally, since HSC Chemistry was developed in Finland, technical support questions that can't be answered by local representatives have to be handled through long-distance conversations," says Verdagen. HSC Chemistry requires 386 or better PC, 2 MB RAM, and Microsoft Windows 3.0/3.1. Paper copies of all calculations and diagrams can be printed on any Microsoft Windows-supported printer. Available exclusively in North America from ARSoftware for more info e-mail west@arsoftware.arclch.com George West (800) 257-0073, or (301) 459-3773