From monceau@oceane.cict.fr Wed Feb 7 02:56:03 1996 Received: from oceane.cict.fr for monceau@oceane.cict.fr by www.ccl.net (8.6.10/950822.1) id CAA13802; Wed, 7 Feb 1996 02:54:20 -0500 Received: from [] ([193.48.178.48]) by oceane.cict.fr (8.6.9/8.6.9) with SMTP id IAA03295 for ; Wed, 7 Feb 1996 08:53:54 +0100 Message-Id: <199602070753.IAA03295@oceane.cict.fr> Sender: From: "Daniel Monceau" To: chemistry@www.ccl.net Date: Wed, 7 Feb 1996 08:55:48 +1 Subject: software/teaching Reply-to: monceau@cict.fr Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Dear teachers, this is a software of the new generation to teach crystallography, and also to be used as a desktop software for research. It includes real lattices, with space groups, polyedrons, ..., but also -reciprocal lattice -stereographic projections -XRDiffraction With everything in interaction. I don't want to take too much space here, so contact me if your are interested or check (demos availables) : http://www.lmcp.jussieu.fr/sincris/logiciel/carine/ Thanks for your time, Daniel _________________________________________________________ Daniel Monceau lab. Met. Phys. ENSCT - URA 445 CNRS 118 route de Narbonne F-31 077 TOULOUSE FRANCE phone: (33) 61-17-56-61 fax: (33)61-17-56-00 _________________________________________________________ From owner-chemistry@ccl.net Wed Feb 7 12:41:18 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA19788; Wed, 7 Feb 1996 12:30:25 -0500 Received: from ocserv.chemie.uni-hamburg.de for brock@chemie.uni-hamburg.de by bedrock.ccl.net (8.7.1/950822.1) id MAA28426; Wed, 7 Feb 1996 12:30:11 -0500 (EST) Received: by ocserv.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.60) id AA21406; Wed, 7 Feb 1996 17:37:46 +0100 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9602071637.AA21406@ocserv.chemie.uni-hamburg.de> Subject: summary orbital density viewers To: chemistry@ccl.net Date: Wed, 7 Feb 1996 17:37:45 +0100 (NFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Hi, a summary of answer of density viewers. I didn't regard one of them suitable for MSWindows, but it may be help for other software platforms. Sincerely, Mathias --------------------------------------------------------------------- *for SGI we have constructed here a 3D MO or elecron density viewer. It is suitable to visulaize any 3d isosurface. Actually we have interfaced it to g9x wfn output, and we calculate the electron density and derived quantities in a grid. The size of the grid can be 400 000 or larger. It depends on the computer you use. The viewer itself is written in Explorer, the interface program is in fortran and some nawk utility is helping the user. You have to install explorer 2.2.2 or later to use the program. We use it under SGI IRIX 5.3 operating system. The results were published recently at the ECCC2, paper 5. The software is copyrighted and available on personal basis. Sincerely Gabor I. Csonka Budapest University of Technology csonka@web.inc.bme.hu HUNGARY http://web.inc.bme.hu/~csonka/csg.html *gopenmol I have an old program SCARECROW (http://www.csc.fi/lul/chem/scarecrow/ jmg_scare.html) entierely for SGI using GL and a new program gOpenMol (http://laaksonen.csc.fi/gopenmol/gopenmol.htmls) which can display quite a lot of the things you mentioned. I have also written a small filter program to convert GaussianXX cube output into a form that can be displayed with the programs just mentioned). gOpenMol runs on any Unix/Linux machine with X Windows. Regards, Leif Laaksonen | FINLAND | Mail: Leif.Laaksonen@csc.fi *orbplot Frank Weinhold at the University of Wisconsin-Madison and coworkers have produced such a program called ORBPLOT. It is designed to read in several matrix files which are output by the NBO program, which is attached to several popular electronic structure packages. Can you tell me which system you run Gaussian on? ORBPLOT can run on several environments. I may just direct you to Frank Weinhold; his address is weinhold@chem.wisc.edu, but I may be able to help you myself. Dr. Jay Badenhoop badnhoop@thchem.siu.edu * spartan & molden Spartan can do this xiaopeng@astro.ocis.temple.edu Spartan does not read Gaussian94 output or checkpoint files. >From my experience MolDen is the best. Source and executables for various platforms are available from author: http://www.caos.kun.nl/~schaft/molden/molden.html Regards, / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu *in answer to artem Folks, Recently, Artem Masunov (amasunov@shiva.hunter.cuny.edu) said: "Spartan does not read Gaussian94 output or checkpoint files." This is literally true, as Spartan post-processes G9x binary checkpoint files into files it can read. I'm sure many programs do this, usually using the Gaussian-supplied utility Formchk to translate the binary (internal) to readable format. Sorry for the post, but felt the "correction" was important... Joe Leonard jle@world.std.com From: borkent@camms1.caos.kun.nl (Hens Borkent) Have a look at: http://ibm530.chemie.th-merseburg.de/usr/www/software.html the StrukEd program by Horst Boegel. If it does what it promises, it is more or less the thing you are looking for. Greetings, ***** J.H. (Hens) Borkent, CAOS/CAMM Center, * CAMM* e-mail: borkent@caos.kun.nl ** sorry this answer is german; there is lite version only for mopac data, a full gaussian version is still to come up. Lieber Herr Brock, leider komme ich erst heute dazu Ihre Anfrage zu beantworten. StrukEd-Lite kann nur MOPAC Inputs erzeugen und Output einschliesslich der Orbitale und Normalschwingungen auswerten. In der Voll-Version kann der vollstaendige G94 Job erzeugt werden; fuer die Visualisierung wird nur die Struktur und die Energie gefiltert, z.Zt. aber noch nicht die Eigenvektoren (ggf. Binaer-File auswerten steht demnaechst auf der Tagesordnung fuer StrukEd. PS StrukEd-Lite kann vom UMSCHAU Verlag, POB 1247 D-58207 Schwerte (tel 02304-81854) ca. 295.-DM bezogen werden. derzeitige Voll-Version mit Interface zu SpecEdit von Bruker GmbH (Bremen). mit freundlichen Gruessen Horst Boegel * boegel@chemie.uni-halle.de * From zheng_x@chem.usyd.edu.au Wed Feb 7 17:11:14 1996 Received: from alf.chem.su.oz.au for zheng_x@chem.usyd.edu.au by www.ccl.net (8.6.10/950822.1) id QAA25288; Wed, 7 Feb 1996 16:53:06 -0500 Received: (from zheng_x@localhost) by alf.chem.su.oz.au (8.6.9/8.6.9) id IAA12691 for chemistry@www.ccl.net; Thu, 8 Feb 1996 08:52:34 +1100 Date: Thu, 8 Feb 1996 08:52:34 +1100 From: Xiaoming Zheng Message-Id: <199602072152.IAA12691@alf.chem.su.oz.au> To: chemistry@www.ccl.net Subject: MS-Window as Unix X-terminal Hello everyone: I used Eudora e-mail yestoday and attached a summary file on MS-Window as Unix X-terminal. Since so many people want me to re-submit it by using Unix system. Here we are: ------------------------------------------------------------------------- My original question: Hello, everyone: Can anyone tell me how to make a MS-Window on pc to act as a Unix X-terminal? Many thanks! -------------------------------------------------------------------------- X-Windows isn't unique to Unix. You'll need to obtain an X-Server for MS-Windows. eXceed is one (I think, commercial). There are several others- if you look at the X-windows FAQ you should find several names and descriptions. If you run linux or freebsd on your PC, there's XFree86 (free). If you just need the text capabilities, any vt100 emulator is pretty close to an xterm, but I imagine you need graphics, which means purchasing Xserver software. For apples, there's MacX. For VMS.. X exists, but I don't know the name. http://www.cis.ohio-state.edu/hypertext/faq/usenet/top.html http://www.cis.ohio-state.edu/hypertext/faq/usenet/x-faq/top.html http://www.cis.ohio-state.edu/hypertext/faq/usenet/x-faq/part4/faq-doc-4.html The last specifically answers the question. -Drake Diedrich Drake.Diedrich@anu.edu.au ---------------------------------------------------------------------------- You need X-server software. There is free demo software at http:/www.wpine.com and http://www.starnet.com you can try. Those are both for MS Windows. Walter Polkosnik walt@panix.com --------------------------------------------------------------------------- There are a number of ways to do so... you can use hummingbird eXceed or if you are connected to a sun server, solarnet pcx works well.. better still, if you intend to display a modelling program on your pc, running from a unix machine, change to linux!..it works wonders here.. Sharifuddin Mohd Zain Jabatan Kimia, University Malaya. zain@kimia.um.edu.my --------------------------------------------------------------------------- Yes. In addition to the PC, you will also need either (1) an ethernet card, so that you can plug the computer into a local network or (2) a fast modem (at least 14.4 kbaud) and a dail-up SLIP (serial line internet protocol) provider. If you are already configured and running on a network, then all you need are two pieces of software, a TCP/IP stack and an X-Server. There are a number of commercial TCP/IP stacks. There is also a shareware program called Trumpet Winsock, which will do the trick. Technically, you don't want an X-terminal program, you want an X-Server, so that you can display on your PC one or more X-terminal clients from a remote workstation. Again, there are a number of commercial programs available. Probably the most economical is Micro-X Windows, from Starnet communications. I think the cost is about $150. There is also a free demo version available. You can find both Trumpet Winsock and the Micro-X in the the Windows archive sites (I think wuarchive.wustl.edu would be a good place to look, but there might be a mirror site that is closer to you). I use Trumpet Winsock and Micro-X at work (over and ethernet card) and at home (via a SLIP connection) and am satisfied with the products. Note, however, that I don't try to do any elaborate 3d interactive graphics from these PC's. From work, I run gnuplot, Xmol, and display the occasional ray-traced image. From home, I try to limit it to running gnuplot. Perhaps someone on the list has made a systematic comparison of the graphical capabilities of several of the commercial X-Servers. If so, please forward me a copy of their results. Thanks and good luck, Mike Wilson _____________________________________________________________________________ Mike Wilson, MS 239-4 mwilson@max.arc.nasa.gov (415) 604-5496 day NASA Ames Research Center (415) 604-1088 fax Moffett Field, CA 94035 (510) 523-7790 eve ---------------------------------------------------------------------------------- Dear Xiaoming, I think you have got 2 options to use your pc as an X-terminal. They are : 1) Use the freely available LINUX (unix clone) o/s. This means repartitioning your hard disk drive and needing to reboot the machine into linux from your usual operating system. 2) Buy Vista eXceed or PC-Xware. To use these you'll need a transport e.g. Lan Workplace for tcp/ip etc. The choice is up to you - depending on how you wish to use the PC and what software you are/want to run. Hope this helps, Neil Neil Hoare hoaren@cv.port.ac.uk Research Associate University of Portsmouth U.K. ---------------------------------------------------------------------------- Zheng, You need X-window software. Here is a summary I prepared a few months ago when I investigated doing the same thing. What is not evident from the summary is that the software is expensive; the cheapest I found was $139 per copy. Here is the promised summary of responses on the topic of X-windows clients. Last week I asked the question: >I have recently received an NSF-ILI grant for the purchase of SGI >workstations that will be used to introduce molecular modeling into >the undergraduate and graduate curricula. Our plan is to run SPARTAN, >PCModel, and MacroModel on the workstations; all are available as >X-applications. Then we will provide student access from a Department >PC cluster by running X-terminal emulators on the PCs. >I would be interested to hear from persons who have successfully >applied this kind of connectivity to modeling software, even if >it did not involve the specific programs cited. What X-term >software is best? (We currently are looking at PC-Xware from NCD >and XoftWare from Age). What problems did you encounter? The most common response was to put LINUX on the PCs and use Xfree86. Fred Arnold (fparnold@structures.uchicago.edu), Kris Boulez (kris@bionmrl.rug.ac.be), Carlo Nervi (nervi@chpc06.ch.unito.it), Susan Jackels (sjackels@ac.wfu.edu), Carl David (DAVID@UConnVM.UConn.edu), and Konrad Hinsen (hinsenk@ere.umontreal.ca) suggested this option, and Konrad was good enough to summarize the best points of LINUX: - Cost. Linux is free and doesn't demand huge resources. - Flexibility. A Linux system is an independent (if not very powerful) workstation, which is sufficient for the needs of many students. So we could reduce the number of users on the "big" stations, and offer accounts to more students. - Administration. There is no shortage of graduate students who Linux very well (from running it on their own machines athome). So system administration was not a problem, after the initial installation. - Independence. A Linux system contains its own complete set of X software with fonts etc., whereas an X terminal may need an external font server, thereby increasing network load and creating a dependence on a specific machine (we often had network problem that could cut off some machine from the local Ethernet). This is the solution I will employ for access from my own PC, where I have a half gig LINUX partition installed. However, the PC cluster is also used by large numbers of people running Windows apps, and so this is not a solution for student access. Also many of our faculty are Mac users. The next most frequent suggestion was eXceed, from Hummingbird software (http://www.hcl.com/HOWTO.HTML). Positive experiences were reported by Fred Arnold (address above); Tom Pierce (rs0thp@rohmhaas.com), who used it specifically to access SPARTAN and MacroModel; and Ned Martin (martinn@uncwil.edu), accessing SPARTAN. eXceed also was mentioned in a very helpful summary from the CUR list provided by Mark Timken (timken@science.widener.edu). I have ordered a trial copy. MacX was the only software mentioned for Macintoshes, with positive experiences reported by Stephen Bowlus (BOWLUS@sandoz.com), Per Arvidsson (arvid@oc.chalmers.se), Dave Young (young@slater.cem.msu.edu), and Craig Burkhart (cburkhart@goodyear.com). We have some small experience with MacX ourselves, and find it usable, although a bit clunky. Other clients receiving some comment were XVision 6.0, used by Andrey Bliznyuk (Andrey.Bliznyuk@anu.edu.au) to access SPARTAN, but found poor by Tom Pierce (address above); ReflectionX (Stephen Bowlus; address above); the X-win32 shareware client suggested by Carlo Nervi, which Jim Macmillan (macmillan@cobra.uni.edu) found of poor quality. >From an ad in BYTE, I had learned of XoftWare for Windows, from AGE Logic, Inc. (sales@age.com). Katie Breen was particularly helpful in faxing me a copy of the sales brochure. Xoftware comes in versions for both PC and Mac; Craig Martens (cmartens@uci.edu) has a positive experience with the Mac version. We will order trial copies. Similarly, we learned of PC Xware, from NCD, Inc. (info@pcx.ncd.com; http://www.ncd.com); no one seems to have had experience with this software, but from its literature it appears to be an especially robust application. It does not come in a Mac version, and is pricier than Xoftware. Several individuals suggested that accessing SPARTAN and other programs from more than 3-4 clients produced an unacceptable slowdown; Jim Macmillan suggested that the servers should be on their own branch of the local network to avoid untowrd effects on other users. Several respondants also reminded me that Wavefunction, supplier of SPARTAN, requires a $200 license for each client that accesses SPARTAN over a network. This charge is unfortunate; we will probably have to acquire licenses over several years to reach our full intended capacity. My thanks to all who responded, and apologies if I have inadvertantly omitted anyone's contribution. I will file a report later on our experiences with examination copies. Professor Ray Fort, Jr. Voice: (207)-581-1180 Department of Chemistry FAX: (207)-581-1191 University of Maine E-mail: rcfort@maine.maine.edu Orono ME 04469 rfortjr@fort.umeche.maine.edu Computational organic chemistry, especially on wood- and paper-related problems ----------------------------------------------------------------------------- dear dr. zheng, i am interested in the response you get regarding the question you posted on ccl - package(s) convert window-pc to unix x-terminal. please send me a copy of your summary on this issue. many thanks!! chen Yes, there are two solutions: 1) buy a very expensive and crashing X-emulator for MS-Windows 2) forget about MS-windows and install Linux with full X-windows (free) Hm. both solutions don't seem very good. Greetings, Frits Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@chemde4.leidenuniv.nl Tel: [+31] (0)71-5274505 ------------------------------------------------------------------------------------- Hi Xiaoming, Xwin works very well for that purpose, and there is demo version of it in the net you can download. I don't have the URL handy, you can find it through net search. Lin lin@gkcl.ists.ca ---------------------------------------------------------------------------- From vuckovic@hyper.com Wed Feb 7 17:41:13 1996 Received: from www.hyper.com for vuckovic@hyper.com by www.ccl.net (8.6.10/950822.1) id RAA25984; Wed, 7 Feb 1996 17:34:15 -0500 Received: (from vuckovic@localhost) by www.hyper.com (8.6.12/8.6.12) id RAA14322 for chemistry@www.ccl.net; Wed, 7 Feb 1996 17:42:42 -0500 From: Dragan Vuckovic Message-Id: <199602072242.RAA14322@www.hyper.com> Subject: HyperChem Workshop-Germany To: chemistry@www.ccl.net Date: Wed, 7 Feb 1996 17:42:41 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 4529 Hypercube, Inc. in association with Science direct Presents an Introductory HyperChem Workshop on Computational Chemistry April 24 -26, 1996 University of Paderborn Paderborn, Germany HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem and other Hypercube's products, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is 1295 DEM (Academic and Government discount price is 995 DEM). For early registration (before March 15) the price is $1195 DEM (895 DEM - academic). This covers the cost of course materials, coffee, lunches, and a PC to work on for the duration of the course (each participant will have his/her own machine). All the payments should be done to Science direct. The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the University of Paderborn, Department of Chemistry, Warburgerstr. 100, D-33098, Paderborn, Germany. A map and a list of nearby reasonably-priced hotels will be sent to all participants upon registration. The participants are expected to make their own travel and accommodation arrangements. Registration To register for the Workshop, please complete the form and return as soon as possible to: Dr. Heinz Hofmann Science direct Sandrangen 3 D-91257 Pegnitz-Buchau Germany e-mail: 100411.2306@compuserve.com Tel. +49-(0)9241- 91216 Fax: +49-(0)9241 - 91217 Registration Form HyperChem Workshop on Computational Chemistry University of Paderborn, Paderborn, Germany April 24-26, 1996 Please reserve ____ spaces for the above workshop. NAME _____________________________________________________ ORGANIZATION ____________________________________________ POSITION __________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. NO. _______________________ FAX NO. ____________________ Fees payable in advance: I enclose a check for __________ DEM Please make your check payable to Science direct. Please invoice me: Purchase Order Number __________________ SIGNATURE _______________________ DATE ___________________ *Cancellation: If a participant cancels on or before April 10th (two weeks before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after April 10, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 From MAILER-DAEMON@www.ccl.net Wed Feb 7 18:26:14 1996 Received: from wolf for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.6.10/950822.1) id SAA26559; Wed, 7 Feb 1996 18:13:07 -0500 Received: by wolf (931110.SGI/911001.SGI) for chemistry@www.ccl.net id AA04419; Wed, 7 Feb 96 18:12:51 -0500 Date: Wed, 7 Feb 96 18:12:51 -0500 From: bacon@wolf (Brad Bacon) Message-Id: <9602072312.AA04419@wolf> Apparently-To: chemistry@www.ccl.net unsubscribe