From apa@pop.cc.adfa.oz.au Wed Nov 3 01:46:53 1993 Received: from sserve.cc.adfa.oz.au for apa@pop.cc.adfa.oz.au by www.ccl.net (8.6.1/930601.1506) id BAA12892; Wed, 3 Nov 1993 01:08:44 -0500 Received: from [131.236.60.11] (apamac.ch.adfa.oz.au) by sserve.cc.adfa.oz.au (5.65c/1.34) id AA18638; Wed, 3 Nov 1993 15:50:38 +1100 Date: Wed, 3 Nov 1993 15:50:38 +1100 Message-Id: <199311030450.AA18638@sserve.cc.adfa.oz.au> To: chemistry@ccl.net From: apa@pop.cc.adfa.oz.au (Alan Arnold) Subject: Comparison of current DFT codes? Status: R Thanks to Andrew D Allen for his recent (4 Oct 1993) summary of references to DFT techniques, but I was sorry to see the DFT discussion die out so suddenly. I've discovered that one could not do much better than to look through the excellent book by J.K. Labanowski and J.W.Andzelm: "Density Functional Methods in Chemistry"1991. XII, 443 pp. 68 figs to get some feel for the applications that were being tackled a few years ago. At this moment, I'm trying to make a decision on which code to use to investigate the effects of conformational energetics on redox and electronic spectroscopic properties of a series of polynuclear Co(III) complexes that we have synthesised in our labs. Because we have some investment in Biosym's molecular modelling package InsightII/Discover, I'm tempted to try their DFT package DMol, but the $ cost is high. So, I would like to hear some very pragmatic, perhaps contentious ;-) comparisons of the currently avaliable DFT codes in this forum. Surely the expertise is here, probably lurking in the background, to provide such up-to-date information. Are there more capable, publicly-available packages available (perhaps not with such completely integrated graphics as DMol), particularly suited for TM-complexes? To set the ball rolling, which is better value: Dmol or DGauss or Dxxxx??? Please reply to the list rather than by email to me. I may be wrong, but I suspect that other readers would be interested in this information. ---- Alan Arnold | e-mail: apa@pop.cc.adfa.oz.au Chem. Department,University College | voice : +61 6 268 8080 Australian Defence Force Academy | fax : +61 6 268 8002 CANBERRA ACT 2601 Australia | From AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Wed Nov 3 03:46:55 1993 Received: from phem3 for AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.1/930601.1506) id DAA13578; Wed, 3 Nov 1993 03:38:43 -0500 From: Received: from EGFRCUVX.BITNET (AZHARI@EGFRCUVX) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H4V6XB4QHS8XC0QH@phem3.acs.ohio-state.edu>; Wed, 3 Nov 1993 04:38:33 EDT Received: from EGFRCUVX.BITNET by EGFRCUVX.BITNET (PMDF #3805 ) id <01H4VJ9RV2800003SU@EGFRCUVX.BITNET>; Wed, 3 Nov 1993 10:32:23 O Date: Wed, 03 Nov 1993 10:32:23 +0000 (O) Subject: ab initio programs To: chemistry@ccl.net Message-id: <01H4VJ9RV2820003SU@EGFRCUVX.BITNET> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Status: R Dear Netters: Sometime ago I sent to the comp. chem. list a summary about the GAMESS-UK program. It looks that there are some corrections If you are still keeping the old GAMESS-UK summary mail, please through it away and use this one. I am compiling these data since I think they are important for a few of us who are thinking to purchase an ab initio program. This is a summary of the informations I got about GAMESS-USA, GAMESS-UK and CADPAC ab initio programs. Please notice that the price of these programs are for academic only. -------------------------------------------------------------------------- PROGRAM COST BITNET ADDRESS PERSON TO CONTACT ------- ---- -------------- ----------------- GAMESS-US free mike@si.fi.ameslab.gov M. Schmidt GAMESS-UK 125 pounds cfs@chem.ruu.nl M. H. Bouts sterling CADPAC $1000 cadpac@theory.chemistry. R. Amos cambridge.ac.uk ----------------------------------------------------------------------- GAMESS-USA and GAMESS-UK can run on a wide range of computers and is available through e-mail. I do not have the corresponding informations about the CADPAC prgoram but I think it runs also on a wide range of computers. The following is a brief description of the capablities of the GAMESS-UK program. Adel El-Azhary Chemistry Department Cairo University Giza, Egypt +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please find enclosed additional information as to the GAMESS-UK package +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ GAMESS--UK VERSION 1.0 -- February 1993 Computing for Science Ltd. SERC Daresbury Laboratory Warrington, WA4 4AD UK (+44) 925-603240 (Phone) (+44) 925-603634 (FAX) GAMESS-UK is an ab initio molecular electronic structure program for performing SCF- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. Based on the original GAMESS software from the National Resource for Computational Chemistry (NRCC, 1981), development of the code over the past decade has been coordinated by the Science and Engineering Research Council (SERC) Daresbury Laboratory, and carried out by an International Consortium comprising Dr. M.F. Guest (SERC Daresbury Lab., UK), Dr J.H. van Lenthe (Utrecht University, The Netherlands), Dr. J. Kendrick (ICI plc Ltd, Wilton, UK) and Dr. K. Schoffel (Norsk Hydro, Norway). Recognising the increasing effort required in the support of large scale computational chemistry codes, SERC has granted the above consortium, through Computing for Science Ltd, an exclusive licence to market the code and related products, with a view to generating income to be dedicated to the upkeep, development and maintenance of the software. Hardware Platforms GAMESS--UK is currently available on a wide range of supercomputers, superminis and workstations. Recent implementations include those on the Cray Y-MP, Convex C3800 and C220, Hewlett Packard 9000 Series Model 7xx, IBM RS6000-based models, DEC (DEC Station 5000 series and Alpha AXP family), Silicon Graphics (Challenge and Indigo family) and Sun (SparcStation 10). Parallel versions are available for the Intel iPSC/860, both transputer and i860-based Meiko Computing Surfaces, and workstation clusters (both homogeneous and heterogeneous) from Hewlett Packard and IBM. Application Areas GAMESS-UK may be used for a variety of types of investigations including: 1. Theoretical studies of reaction surfaces; SCF, MCSCF and correlated second-order Moller Plesset (MP2) calculations of equilibrium and transition structure geometries, and the evaluation of force constants and vibrational frequencies at these stationary points. 2. Energy assignments in the entire field of electronic spectroscopy; calculation of IR and Raman intensities, together with the spectroscopic properties of highly excited molecular and ionic states; evaluation of transition moments. 3. Graphical and numerical analysis of Hartree-Fock and correlated wavefunctions. 4. Generation of zero-order wavefunctions required in the more extensive treatments of dynamical correlation energy. Applicability to general systems with many electrons in this treatment of dynamical correlation energy. Benchmark treatments of correlation energy using Full-CI calculations. 5. Theoretical mechanistic studies of chemisorption in heterogeneous catalysis. 6. Reaction field studies of solvation effects. 7. Treatment of bio--organic and related molecules through Direct-SCF and Direct-MP2 calculations and electrostatic potential analysis. Version 1.0 of the code is now available as a series of modules, GAMESS-1 - GAMESS-9). A summary of the features of each module is provided below: Summary of GAMESS-UK Functionality 1. GAMESS-1 - Hartree Fock: - SCF-Energies: conventional and in-core - SCF-Gradients: conventional and in-core - SCF-Frequencies: numerical and analytical 2nd derivatives - Parallelized conventional SCF - Restricted and unrestricted open shell SCF - Generalized valence bond; 2. GAMESS-2 -- Electron Correlation: - MP2 Energies and gradients - MP2 Frequencies for closed and open shell - MP3 Energies - MCSCF Energies and gradients - CASSCF Energies, gradients and numerical 2nd derivatives - MR-DCI Energies, properties and transition moments - Full-CI - Green's functions calculations of Ionization Potential; 3. GAMESS-3 -- direct-SCF and direct-MP2: - Direct-SCF Energies, analytical gradients, and numerical 2nd derivatives - Direct-MP2 Energies, analytical gradients, and numerical 2nd derivatives - Parallelized direct-SCF and gradients; 4. GAMESS-4 -- Molecular Properties: - Mulliken and Lowdin population analysis - Electrostatic Potential-Derived Charges - Distributed Multipole Analysis - IR and Raman Intensities - Multipole Moments - Polarizabilities & Hyperpolarizabilities - Solvation Effects; 5. GAMESS-5 -- Pseudopotentials: - Local and non-local pseudopotentials; 6. GAMESS-6 -- Visualisation: - Pre and post-processing (scheduled for Autumn '93); 7. GAMESS-7 -- Density functional (scheduled for Autumn '93) 8. GAMESS-8 -- Hybrid QM + MM (scheduled for Spring '94) 9. GAMESS-9 -- Semi-empirical (scheduled for Spring '94): - MNDO, AM1, and PM3 hamiltonians; From Patrick.Bultinck@rug.ac.be Wed Nov 3 04:47:07 1993 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.1/930601.1506) id EAA13754; Wed, 3 Nov 1993 04:18:31 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA03239 (5.65c/IDA-1.4.4 for ); Wed, 3 Nov 1993 10:18:12 +0100 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA13864; Wed, 3 Nov 93 10:15:59 +0100 Date: Wed, 3 Nov 1993 10:15:29 +0100 (MET) From: Patrick Bultinck Sender: Patrick Bultinck Reply-To: Patrick Bultinck Subject: re:PS Unix->Mac To: CHEMISTRY@ccl.net Cc: Patrick.Bultinck@rug.ac.be In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Length: 1527 Status: R > Dear Mr. Song Liu > > I have read your request for information concerning viewing > Unix PS on the Mac. I believe that there exists a package > for this purpose. I would try to find someone who could > test the FREEDOM OF PRESS package to see if that can solve > your problem. Alternatively if you want to print the file on > a MAC printer you can use the LASERWRITER utility (if you > use a PS laserwriter off course). You put the file from the > Unix machine on an MS_DOS disk, you put the file on your > Hard Disk and then you tell the utility to print the PS file. > If you have knowledge of the PS language and if you want to see > something like the colour used for the picture, just read > your file into a wordprocessor (MS_WORD e.g.). > In Short : To print the file on a PS printer, use the utilities > that come with most PS printers. > To print a file on a non-ps printer (e.g. HP deskwriter) > you can use packages like Freedom of press > If you want to view the stuff on your mac, try to find > somebody who could let you use his version of FOP to make > sure if it can handle your problem (I think it is possible) > before you buy it. > If it would be your aim to manipulate the files, I would > suggest you to send a note to one of the MAC ftp-sites... > If you don't find an answer there, bury the problem... > > I hope that you find a solution, > Patrick > Patrick.Bultinck@rug.ac.be> From rsefeck@watson.ibm.com Wed Nov 3 09:49:37 1993 Received: from watson.ibm.com for rsefeck@watson.ibm.com by www.ccl.net (8.6.1/930601.1506) id JAA15998; Wed, 3 Nov 1993 09:40:43 -0500 From: Message-Id: <199311031440.JAA15998@www.ccl.net> Received: from YKTVMH by watson.ibm.com (IBM VM SMTP V2R3) with BSMTP id 5863; Wed, 03 Nov 93 09:40:32 EST Date: Wed, 3 Nov 93 09:40:30 EST To: chemistry@ccl.net Subject: Rayleigh techniques Status: R On the subject of Rayleigh techniques 2 references come to mind. "Electrons in chemical Reactions" by L. Salem Wiley-Interscience, New York, 1982 "Modern Quantum Chemistry" by A. Szabo and N. L. Ostlund Macmillan, New york 1982. From case@scripps.edu Wed Nov 3 10:47:00 1993 Received: from scripps.edu for case@scripps.edu by www.ccl.net (8.6.1/930601.1506) id KAA16823; Wed, 3 Nov 1993 10:42:29 -0500 Received: from lanczos.scripps.edu by scripps.edu (5.61/1.34) id AA13691; Wed, 3 Nov 93 07:42:26 -0800 Received: by lanczos.Scripps.EDU (4.1/SMI-4.1) id AA11472; Wed, 3 Nov 93 07:41:35 PST Date: Wed, 3 Nov 93 07:41:35 PST From: case@scripps.edu (David Case) Message-Id: <9311031541.AA11472@lanczos.Scripps.EDU> To: chemistry@ccl.net Subject: Re: Comparison of current DFT codes? Status: R > > At this moment, I'm trying to make a decision on which code to use to > investigate the effects of conformational energetics on redox and > electronic spectroscopic properties of a series of polynuclear Co(III) > complexes that we have synthesised in our labs. We have been please with the "ADF" (Amsterdam Density Functional) codes in our calculations on polynuclear iron-sulfur, iron-oxo and manganese-oxo clusters. For an overview of this work, see Adv. Inorg. Chem. 38:423-470 (1992). ADF is supplied in source code format, so you can examine the details of the calculations and make modifications if you wish. ADF uses Slater type orbital basis sets, which appear to do a good job, and the overall approach has been widely tested -- see e.g. the review by Tom Ziegler, Chem. Rev. 91:651-667 (1991). The ADF programs can place some severe constraints on your cpu and available disk space. We have also made considerable use of DGauss for transition-metal complexes, and are generally pleased with it, although we have not yet figured out how to carry out broken symmetry calculations on multi-metal systems with it. DGauss is a part of a package called Unichem, which is distributed by Cray Research and by MSI. It uses Gaussian basis sets. There is a consortium which helps to support its development; members of the consortium receive updates about a year or so in advance of other users. As far as I know, it is not possible to a source code license for DGauss. Our experience with DMol on fairly large clusters (three dozen atoms or so with two transition metals) has been mixed, with troubles arising in obtaining self-consistency. But we have never run a side-by-side test to see whether the problems are intrisince to these molecules or reflect somehow on the code. DMol uses partially numerical basis sets. It is difficult to compare the three codes because of the difference in philosophy, accuracy requirements, and basis sets. ...dave case ===================================================================== David A. Case | internet: case@scripps.edu Dept. of Molecular Biology, MB1 | bitnet: case%scripps.edu@sdsc The Scripps Research Institute | fax: 619-554-6717 10666 N. Torrey Pines Rd. | phone: 619-554-9768 La Jolla CA 92037 USA | ===================================================================== From frederik@pollux.acs.uci.edu Wed Nov 3 11:47:00 1993 Received: from pollux.acs.uci.edu for frederik@pollux.acs.uci.edu by www.ccl.net (8.6.1/930601.1506) id LAA17542; Wed, 3 Nov 1993 11:36:04 -0500 Received: from localhost by pollux.acs.uci.edu with SMTP id AA07338 (5.65b/IDA-1.4.4 for chemistry@ccl.net); Wed, 3 Nov 93 08:36:01 -0800 To: chemistry@ccl.net Subject: Re: Comparison of current DFT codes? In-Reply-To: Your message of Wed, 03 Nov 93 15:50:38 +1100. Date: Wed, 03 Nov 93 08:36:00 -0800 Message-Id: <7336.752344560@pollux.acs.uci.edu> From: "Donald M. Frederick" Status: R [ Stuff deleted ] > Are there more capable, publicly-available packages available (perhaps not > with such completely integrated graphics as DMol), particularly suited for > TM-complexes? > > To set the ball rolling, which is better value: Dmol or DGauss or Dxxxx??? > > Please reply to the list rather than by email to me. I may be wrong, but I > suspect that other readers would be interested in this information. > ---- > Alan Arnold | e-mail: apa@pop.cc.adfa.oz.au > Chem. Department,University College | voice : +61 6 268 8080 > Australian Defence Force Academy | fax : +61 6 268 8002 > CANBERRA ACT 2601 Australia | > > Probably many readers of this list have already received the mailing from Gaussian, Inc. announcing the availability for a number of machines of Gaussian 92 with DFT, Gaussian 92/DFT. I am neither a user nor a chemist, but looking at the brochure, it seems to be a decent package, with a modest range of computational options, such as LDA, and various non-local corrections to LDA, available at a moderate price to educational institutions. More info can be had from "info@gaussian.com". ------------------------------------------------------------------------ Donald Frederick | Office of Academic Computing frederik@uci.edu | University of California, Irvine asc@uci.edu | Irvine, CA 92717 (714) 725-3200 | FAX (714) 725-2069 ----------------------------------------------------------------------- From st-amant@theory.chem.uottawa.ca Wed Nov 3 12:47:01 1993 Received: from theory.chem.uottawa.ca for st-amant@theory.chem.uottawa.ca by www.ccl.net (8.6.1/930601.1506) id LAA17776; Wed, 3 Nov 1993 11:55:29 -0500 Received: by theory.chem.uottawa.ca (AIX 3.2/UCB 5.64/4.03) id AA13232; Wed, 3 Nov 1993 11:52:33 -0500 Date: Wed, 3 Nov 1993 11:52:33 -0500 From: st-amant@theory.chem.uottawa.ca (alain st-amant) Message-Id: <9311031652.AA13232@theory.chem.uottawa.ca> To: apa@pop.cc.adfa.oz.au, chemistry@ccl.net Subject: Re: Comparison of current DFT codes? Status: R > Are there more capable, publicly-available packages available (perhaps not > with such completely integrated graphics as DMol), particularly suited for > TM-complexes? As I had announced early last summer, we should begin freely distributing a DFT code that I worked on in Montreal and San Francisco. I've been swamped lately with teaching, so I haven't been able to put in the final touches, but that should be completed and the program made ready for distribution during the Christmas break. The code is very much similar to DGauss (i.e., it uses gaussian basis sets). Only real drawback is that model core potentials will not be supported in the first release. Also, the performance may not be as great as those of the commercial codes. I will notify this list once the program, DeFT, is ready for distribution by either anonymous ftp or by tape (at a nominal charge to cover expenses). Alain St-Amant st-amant@theory.chem.uottawa.ca P.S. of course, it would seem that the latest version of Gaussian has DFT already incorporated and is now available. From mwitten@chpc.utexas.edu Wed Nov 3 12:48:21 1993 Received: from morpheus.chpc.utexas.edu for mwitten@chpc.utexas.edu by www.ccl.net (8.6.1/930601.1506) id MAA18019; Wed, 3 Nov 1993 12:32:13 -0500 From: Received: by morpheus.chpc.utexas.edu (4.1/SMI-4.1) id AA08194; Wed, 3 Nov 93 11:32:19 CST Date: Wed, 3 Nov 93 11:32:19 CST Message-Id: <9311031732.AA08194@morpheus.chpc.utexas.edu> To: CHEMISTRY@ccl.net Subject: URGENT: DEADLINE CHANGE FOR WORLD CONGRESS Status: R UPDATE ON DEADLINES FIRST WORLD CONGRESS ON COMPUTATIONAL MEDICINE, PUBLIC HEALTH, AND BIOTECHNOLOGY 24-28 April 1994 Hyatt Regency Hotel Austin, Texas ----- (Feel Free To Cross Post This Announcement) ---- Due to a confusion in the electronic distribution of the congress announcement and deadlines, as well as incorrect deadlines appearing in a number of society newsletters and journals, we are extending the abstract submission deadline for this congress to 31 December 1993. We apologize to those who were confused over the differing deadline announcements and hope that this change will allow everyone to participate. For congress details: To contact the congress organizers for any reason use any of the following pathways: ELECTRONIC MAIL - compmed94@chpc.utexas.edu FAX (USA) - (512) 471-2445 PHONE (USA) - (512) 471-2472 GOPHER: log into the University of Texas System-CHPC select the Computational Medicine and Allied Health menu choice ANONYMOUS FTP: ftp.chpc.utexas.edu cd /pub/compmed94 (all documents and forms are stored here) POSTAL: Compmed 1994 University of Texas System CHPC Balcones Research Center 10100 Burnet Road, 1.154CMS Austin, Texas 78758-4497 SUBMISSION PROCEDURES: Authors must submit 5 copies of a single-page 50-100 word abstract clearly discussing the topic of their presentation. In addition, authors must clearly state their choice of poster, contributed paper, tutorial, exhibit, focused workshop or birds of a feather group along with a discussion of their presentation. Abstracts will be published as part of the preliminary conference material. To notify the congress organizing committee that you would like to participate and to be put on the congress mailing list, please fill out and return the form that follows this announcement. You may use any of the contact methods above. If you wish to organize a contributed paper session, tutorial session, focused workshop, or birds of a feather group, please contact the conference director at mwitten@chpc.utexas.edu . The abstract may be submitted electronically to compmed94@chpc.utexas.edu or by mail or fax. There is no official format. If you need further details, please contact me. Matthew Witten Congress Chair mwitten@chpc.utexas.edu From pseida@cc.brynmawr.edu Wed Nov 3 14:48:18 1993 Received: from cc.brynmawr.edu for pseida@cc.brynmawr.edu by www.ccl.net (8.6.1/930601.1506) id OAA19044; Wed, 3 Nov 1993 14:17:17 -0500 Received: by cc.brynmawr.edu (5.57/cc09-01-92) id AA29284; Wed, 3 Nov 93 14:19:38 -0500 Message-Id: <9311031919.AA29284@cc.brynmawr.edu> Subject: Summary: X and modems To: chemistry@ccl.net Date: Wed, 3 Nov 93 14:19:38 EST From: Seida Pamela R Cc: cyp@sun.chem.wayne.edu, stote@borneo.u-strasbg.fr, tristan@kodak.com X-Mailer: ELM [version 2.3 PL11] Status: R Here is the summary of information I received about X-windows sessions over a phone line. Opinions are mixed. I haven't had a chance to implement any of these options yet, although I will probably try the MacX + SLIP configuration when I do. Thanks to all who responded and I apologize for the delay in getting the summary out (I'm working on my dissertation - please forgive me ;-) ). Pamela Seida Bryn Mawr College **************************** Does anyone know of a way to have an X-windows session over a 9600 baud modem from a Mac to a UNIX box of some variety? Any help would be greatly appreciated. I'll summarize to the net if there is sufficient interest (and I get any answers ;-)). Pamela Seida Chemistry Department Bryn Mawr College **************** From: shepard@dirac.tcg.anl.gov (Ron Shepard) Subject: Re: X and modems If you have access to an ARA server on the network, then you can dial in from the Mac, run MacX over MacTCP, and have MacTCP running over AppleTalk. You can also run Telnet simultaneously if you choose. I have tried to do the same thing using SLIP (and CSLIP) but after a few hours of tweaking, I could never get things to work right. The ARA approach worked first time, so I never got around to debugging the SLIP connection. There could well be some performance advantage to using SLIP directly. -Ron **************** From: chiremv!andromeda!jeffb@uunet.UU.NET (Jeff Blaney) Subject: Re: X and modems AppleTalk Remote Access software (available from Apple) will let you run AppleTalk thru a modem; I use a 14.4 Kb modem. In addition to standard LocalTalk network features (file sharing, email, etc), you can also run MacX (and probably other X-servers, although I haven't tried them). X performance at 14.4 Kb is very sluggish; I only resort to this when desperate. Jeff Blaney Chiron jeffb@chiron.com **************** From: Mr Andrew D Allen Subject: Re: X and modems I have not had experience of this specific problem, but if you are attaching to the UNIX box from the MAC then you would need to set the display environment variable of the UNIX box to the Mac. The by invoking X commands from the unix box, your results will be graphically displayed on the Mac. Hope this helps, Andy. **************** From: wolpert@neon.chem.utk.edu (Edward Wolpert) Subject: X and modems All I can say is DON'T DO IT! You will spend alot of cash, and hate what you get. Trust me. :( I have a 9600 v42bis mmp5 modem. ($180 mac warehouse) I have a free dial-up slip connection to the university I work at, and who gave my home computer a IP address. (This is absouletly needed to connect to an X-client, since they are tcp/ip dependent. You can also use ppp, but slip is more universal, and I can't find a good ppp modual for the MacTCP program.) There are many programs to use to connect. I get the slip mac program, and mactcp from using VersaTerm Link (about $200 with university discount). This provides a pop mailer, newsreader, a Great terminal emulation program, and links to a gopher. (Actually, for mail I use LeeMail, and smtp mail program on the shareware market... about $20) Mac-X will allow you to accecpt X-windows... with programs like Sybyl, or other graphic programs, make sure your monitor is sun-quality. Mac-X is about $250 or more. If you want a UNIX/X-window enviorment, you can use aux, but this changes alot about your mac, and not very mac-like ($495) MachTen is much better than aux... it runs as an application, so you can have system 7.1 and unix. Good multitasking enviorment. ($200) With X-windows, add another $200 though. The UNIX programs may come with a slip or ppp program, so check them out first. Here is the problem... you will endup spending at least $500. X-windows is nice, but on normal mac monitors, the dot resolution is bigger than most X-servers, so the window on a mac is usually much bigger, and clumsy. Also, X is very tcp/ip active, meaning everytime you move the mouse, it sends info across the slip connection. My 9600 (et al) modem, with compression and slip/compression, will overall connect at 38.7Kbaud. The lines are dirty (Voice, not data ready) so error correction is a _must_ and slows down the line. UNIX is a 32bit operating system, X is also 32bit. Every movement is send 32bits over the slip. God forbid you also get mail at the same time. It's neat at first, having X at home, but after a while, I just get fed-up and head back to the university to do real work. Having a home tcp/ip connection is wonderful, and versaterm link, leemail, and turbogopher (+finger and talk from the sumex-aim archive) is better than anything I can ask for, and I suggest it to anyone. I routinely login to my unix accounts to do work from home. But it is impossible to use X at such a slow speed. Try it out if you can, I may just be picky. Virtually, Edward Wolpert --------------------------------------------------------------------- |wolpert@osti.slip.utk.edu | | |wolpert@neon.chem.utk.edu | (Sign on Doctor's Office Door...) | |wolpert@lead.chem.utk.edu | | |wolpert@utkux1.utk.edu | Dr. Godot's Office | |wolpert@utkvx.utk.edu | Be Back in Five | |wolpert@martha.utcc.utk.edu | | |wolpe... you get the picture | | -------------------------------------------------------------------- **************** From: Anders.Sundin@orgk2.lth.se Yes it is possible to use X-windows on a Macintosh computer as a server and a UNIX computer as a client over a serial line. (Yes the Mac is a server, not a client...) However, you do need the proper hardware and software to do this. =================================== Computing center. Home. AppleTalk Remote Access server ARA client Macintosh with modem--------------Telephone line--------Macintosh with modem | LocalTalk net | | FastPath bridge------Ethernet-----UNIX computer ================================== Your Macintosh runs MacX (which includes MacTCP) and AppleTalk Remote Access client software. The computing center has Macintosh and modem set up as an AppleTalk Remote Access server. You also have to have a FastPath bridge (or equivalent) somewhere on the computing center network to properly encapsulate the IP traffic before it is passed over the ARA link. Set up MacTCP so it gets its IP address from the FastPath bridge. I just tried to use X-windows over an ARA link and it worked fine. xman updated its window in about 3 seconds over a 14400 baud ARA link. -Anders PS There are probably other ways to do this (eg SLIP). -- Anders Sundin e-mail: Anders.Sundin@orgk2.lth.se Organic Chemistry 2 ok2aps@selund.bitnet Lund University, P.O. Box 124 voice: +46 46 104130 S-22100 Lund, Sweden fax: +46 46 108209 **************** From: Song Liu You can try using MacSlip and Mac-X, I tried MacSLIP and Telnet, it worked for us. Song Liu Chemistry, UC, Irvine **************** From: shepard@dirac.tcg.anl.gov (Ron Shepard) >Thanks for your suggestion. I have what may be a dumb question...what >is an ARA server? ARA stands for AppleTalk Remote Access. It allows you to connect a remote mac to a network. The remote mac can connect either to an existing Mac on the network (i.e. if you have two macs, one in an office and one at home) or you can connect to an ARA server. An ARA server is a box connected to one or more modems and to a localtalk network that allows remote Macs to call in and establish connections. Once connected you can mount appleshare devices, print to network printers, etc. Basically anything that a mac connected directly to the network can do, the remote mac can do over the phone line. This includes running Telnet and MacX over the network (provided there is an ethernet-localtalk gateway somewhere on the localtalk network). Hope this helps. -Ron **************** From: (Dr.) Dave Winkler Subject: Re: X and modems I believe you simply have to implement SLIP (serial line internet protocol) on your Iris and use SLIP on your Mac. I don't know how bad the performance would be but would like to find out as I want to do this too. Does anyone know whether Mac-X supports a SLIP connection? 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. **************** From: Lyle Wiedeman Status: OR The only way we have achieved that here is to run MacX on the Mac, and use SLIP over the serial line. Since I was not personally involved in setting it up, I wouldn't be able to tell you how to assemble the pieces, however :-( Lyle Wiedeman Office of Academic Computing wiedeman@uci.edu Univ. Calif. Irvine wiedeman@UCI.BITNET Irvine, CA 92717 (714) 856-8718 FAX (714) 725-2069 **************** From: Anders.Sundin@orgk2.lth.se >I believe you simply have to implement SLIP (serial line internet protocol) on >your Iris and use SLIP on your Mac. I don't know how bad the performance would >be but would like to find out as I want to do this too. Does anyone know >whether Mac-X supports a SLIP connection? MacX does not have to know about SLIP. You only have to indicate a SLIP connection in MacTCP. There is a free (?) Macintosh SLIP from InterCon. Archie found the latest version at Host ftp.wu-wien.ac.at (137.208.3.4) Last updated 19:59 14 Sep 1993 Location: /incoming FILE -rw-r----- 351360 bytes 11:07 2 Aug 1993 InterSLIP1.0fc3.sit.bin I don't have SLIP on any UNIX computer so I have not tried it. -Anders -- Anders Sundin e-mail: Anders.Sundin@orgk2.lth.se Organic Chemistry 2 ok2aps@selund.bitnet Lund University, P.O. Box 124 voice: +46 46 104130 S-22100 Lund, Sweden fax: +46 46 108209 **************** From: CHEM810@QUCDN.QueensU.CA I know very little about macs. However, there is a public domain UNIX for the i386/486 chips called linux which, I believe, has ben ported to the mac. It uses x11 as it's windowing environment, and individuals at our institution have used it to run remote X-sessions across ZyXEL 16.8 kbaud modems. However, sending X codes across serial lines is a painfully slow process. A minimal linux/X installation is also 50+ Mbytes. Good luck, though. Mark Anderson Queen's University Kingston, Ontario, Canada **************** From: Jim Gano/Chemistry Exodus, an X-Window emulator for the Mac will run over a modem. The problem is not running over the modem but rather modem speed sufficient to get usable results. 2400 baud is definitely not sufficient. 9600 might be. We have people running a Tektronix emulator over a 9600 baud line to do things like the Cambridge database. They find it usable. Jim Gano Department of Chemistry University of Toledo Toledo, Ohio 43606 (419)537-2104 From loup@geosc.psu.edu Wed Nov 3 16:47:04 1993 Received: from seismic.geosc.psu.edu for loup@geosc.psu.edu by www.ccl.net (8.6.1/930601.1506) id QAA19898; Wed, 3 Nov 1993 16:00:26 -0500 Received: by seismic.geosc.psu.edu (4.1/psu-essc&geosc-1.7) id AA26739; Wed, 3 Nov 93 16:00:25 EST Date: Wed, 3 Nov 93 16:00:25 EST From: Jean-Loup Faulon Message-Id: <9311032100.AA26739@seismic.geosc.psu.edu> To: CHEMISTRY@oscsunb.ccl.net Subject: Mathematical Chemistry Meeting Status: R Dear netters, I would like to have some information about the next international conference on Mathematical Chemistry. I would like to know who is organizing it, when and where it will take place ? Thank you for your help Jean-Loup Faulon Sandia National Laboratories, Dept 6211 PO Box 5800 Albuquerque, NM 87112 (505) 844 3186 Email : loup@fuelan.sandia.gov From ilya@lisboa.ks.uiuc.edu Wed Nov 3 19:47:07 1993 Received: from lisboa.ks.uiuc.edu for ilya@lisboa.ks.uiuc.edu by www.ccl.net (8.6.1/930601.1506) id TAA21596; Wed, 3 Nov 1993 19:40:38 -0500 Received: from beograd by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA05655; Wed, 3 Nov 93 18:40:22 -0600 From: Ilya Logunov Message-Id: <9311040040.AA05655@lisboa.ks.uiuc.edu> Received: by beograd.ks.uiuc.edu (NX5.67d/NX3.0X) id AA03509; Wed, 3 Nov 93 18:40:18 -0600 Date: Wed, 3 Nov 93 18:40:18 -0600 Received: by NeXT.Mailer (1.95) Received: by NeXT Mailer (1.95) To: chemistry@ccl.net Subject: Quantum Chemistry in Parallel Status: R I wonder if there exists a parallel code for any of the quantum chemical programs. In general, I am interested in any QM code (either ab Initio or semiempirical) running on any parallel platform. In particular, I intend to run code on a cluster of HP workstations, where PVM and LINDA are available. I vaguely remember somebody mentioning the existence of MOPAC code running under PVM. If it is the case, how can I get this code? I shall summarize all the replies. Thank you very much in advance. ********************************************************* Ilya Logunov University of Illinois at U-C ilya@lisboa.ks.uiuc.edu *********************************************************