From NMUELLER@EDVZ.UNI-LINZ.AC.AT Wed May 5 09:37:58 1993 Message-Id: <199305050633.AA08622@oscsunb.ccl.net> Date: Wed, 5 May 1993 08:37:58 +0100 To: CHEMISTRY@ccl.net From: NMUELLER@edvz.uni-linz.ac.at (Norbert Mueller) Subject: Re: Re: Molecular Modeling software on PCs Dear Fellow Netters, I can just give you my personal opinion on Molecular Modeling programs on the PC. I have evaluated both MOBY and HyperChem for student use. When it comes to ease of use HyperChem wins hands down. MOBY's user interface is relatively arcane - no problem for a computer person - but surely for a user! Norbert Mueller Institut fuer Chemie Johannes Kepler Universitaet A-4040 Linz Austria e-mail: NMUELLER@edvz.uni-linz.ac.at (preferred) norbert@soft.uni-linz.ac.at NorbertM (AMDA-Link Linz) ->FirstClass K360171@alijku11.earn \ K360171@alijku11.bitnet > will expire in 1994 K360171@alijku11.edvz.uni-linz.ac.at / From h.rzepa@ic.ac.uk Wed May 5 08:41:52 1993 Message-Id: <9305050741.AA29868@cscmgb.cc.ic.ac.uk> Date: Wed, 5 May 1993 08:41:52 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: MNDO-ESP follow up question In our own experience >with aromatic amines (e.g. aniline and others, J. Comput. Chem. 1992, 13(5), >640-650 and J. Mol. Struct. (THEOCHEM) 1991, 251, 283-96) MNDO gives very >poor geometries compared to AM1, RHF calculations at a variety of basis >sets, or experiment. So how can MNDO get the charges as good as it does? >Is there some underlying systematic error or flaw in the MNDO formalism >which leads to this result? It should be pointed out that the 4-31G basis set also gives very poor geometries for eg aniline and other amines. I dont think it is an error in the formalism. Also, errors in parameters have a big effect. For example PM3 is very poor for amines because the Uss and Upp integrals are almost the same as for carbon, ie PM3 nitrogen is far too electropositive. In AM1, the nitrogen core-core repulsion function is highly repulsive in the region 2.1A. All these various parametric errors accumulate to give poor geometry and/or charge distributions. Our own work with neural networks shows that they train better on MNDO ESPs than AM1, which agrees with other comments posted here. PM3 actually does not train too badly, but give it compounds with TWO nitrogens and watch what happens! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From jas@medinah.atc.ucarb.com Wed May 5 05:31:51 1993 Message-Id: <9305051428.AA39792@medinah.atc.ucarb.com> Date: Wed, 5 May 1993 10:31:51 -0500 To: organomet@mailserv.zdv.uni-tuebingen.de From: jas@medinah.atc.ucarb.com (Jack Smith) Subject: Forcefields (sans angle terms) for organometallics I'm looking for any experience organometallic modellers may have had with molecular mechanics forcefields that do not include explicit bonding terms for angles where the central atom is a transition metal (but where 1-3 nonbonding interactions *are* included). I'm in the midst of using DMol on some prototypical organometallic systems to help contrive some forcefield parameters for Discover (cvff91), but I would like to try a forcefield that does not have explicit 1-3 and 1-4 bonding terms involving the TM - just better nonbonding terms. What MM-based techniques have been used to model the isomerization (from, say, sq pyramidal to trigonal bipyramid) of TM complexes without biasing the bond angles? [I'm just an ol' quantum chemist getting my feet wet in both molecular mechanics and organometallics, so if I could be enlightened with some obvious references in this area, please feel free to point me in the right direction.] -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JACK A. SMITH ...................................................................... Union Carbide Corp. || Phone: (304) 747-5797 Catalyst Skill Center || FAX: (304) 747-5571 P.O. Box 8361 || S. Charleston, WV 25303 || Internet: jas@medinah.atc.ucarb.com -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From markm@charles.polymer.uakron.edu Wed May 5 07:00:42 1993 Date: Wed, 5 May 93 11:00:42 -0400 From: markm@charles.polymer.uakron.edu (Mark Alan Matties) Message-Id: <9305051500.AA11414@charles.polymer.uakron.edu> To: chemistry@ccl.net Subject: nmr course repost, please would the original poster of the nmr/protein simulation course to be held in pittsburgh kindly repost that info (or email it directly to me). i've tried searching the archives on kekule, but couldn't locate it. thanks mark ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mark alan matties u of akron markm@polymer.uakron.edu dept of polymer science "aoibheann beatha an scola/ire" akron, ohio, usa From kochw@neon.chem.tu-berlin.de Wed May 5 20:19:10 1993 Date: Wed, 5 May 1993 17:19:10 +0300 From: Wolfram Koch Message-Id: <9305051419.AA14078@neon.chem.tu-berlin.de> To: chemistry@ccl.net Subject: DFT program for IBM RS/6000? Hi - we are looking for a DFT program running on our IBM RS/6k. (i.e. no DGauss) Our budget is tight, thus the price tag should be as reason- able as possible. (i.e. no DMol) Does anyone know about such a program? Any help is appreciated. Wolfram Koch Institute of Organic Chemistry Technical University Berlin Germany email: kochw@neon.chem.tu-berlin.de From jpj@lotus.medicine.rochester.edu Wed May 5 17:26:11 1993 Date: Wed, 5 May 93 17:26:11 GMT From: jpj@lotus.medicine.rochester.edu (Jeffrey P. Jones) Message-Id: <9305051726.AA23468@lotus.medicine.rochester.edu> To: CHEMISTRY@ccl.net Subject: RE:MNDO/ESP In response to this: >And how can I really have faith in "correct" charges from "incorrect" >geometries? I just use the AM1 structure and the MNDO wavefunction to get the HF/6-21G* corrected ESP charges. However, it should be noted that agreement with HF Mulliken charges may not be such a great result after all. Consider the Mulliken charges on LiCl! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Jeffrey P. Jones Ph.D Assistant Professor of Pharmacology University of Rochester 601 Elmwood Ave. Rochester, NY 14642-8411 (716)275-5371 jpj@lotus.medicine.rochester.edu $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ From nystrom@ludwig.psc.edu Wed May 5 09:40:18 1993 From: nystrom@ludwig.psc.edu (N.A. Nystrom) Message-Id: <9305051740.AA18032@ludwig.psc.edu> Subject: Sequel: InterNIC Chemistry Database on Gopher To: chemistry@ccl.net (Computational Chemistry Mailing List) Date: Wed, 5 May 1993 13:40:18 -0400 (EDT) Since my message on May 4 introducing the InterNIC chemistry database I have received a number of requests for more information on the nature of and access to Gopher. It's not my intention to make the documents designed to help researchers locate resources on the Internet more difficult to locate than the resources themselves; therefore, this message contains what will hopefully be sufficient information to get those of you who are new to Gopher started. I apologize for not responding to each of you individually, but given the numbers this route is surely more efficient. The remainder of this message is divided into three parts: a brief synopsis of accessing Gopher using clients installed at the Pittsburgh Supercomputing Center, introductory Gopher information, and the Gopher Frequently Asked Questions (FAQ) list. The first section is included because it is based on first-hand experience. The latter two sections were extracted from the University of Minnesota Gopher server and are more thorough. ===== Using Gopher at the Pittsburgh Supercomputing Center ============= Three Gopher clients are installed at the PSC, each designed for a different user interface: gopher ASCII (VT-100, etc.) xgopher X Window System moog Motif Accessing Gopher is as simple as running the client appropriate for one's user interface. The initial display is a menu with selections corresponding to Gopher servers running at the PSC, the NSF Metacenter, and the University of Minnesota. Only the look and feel varies from one Gopher client to another. As I mentioned yesterday, the InterNIC chemistry database is located in the menu hierarchy Remote Gopher Resources via Univ. of Minnesota Internet file server (ftp) sites InterNIC: Internet Network Information Center InterNIC Information Services (General Atomics) Internet Information for Everybody Things to Do on the Internet Chemistry ... I will be adding to the InterNIC chemistry database as I have time and become aware of other resources appropriate for inclusion. Please send any comments, criticisms, suggestions, and possible additions to me at nystrom@psc.edu. ===== Gopher introductory information ================================== This is the University of Minnesota Computer & Information Services Gopher Consultant service. gopher n. 1. Any of various short tailed, burrowing mammals of the family Geomyidae, of North America. 2. (Amer. colloq.) Native or inhabitant of Minnesota: the Gopher State. 3. (Amer. colloq.) One who runs errands, does odd-jobs, fetches or delivers documents for office staff. 4. (computer tech.) Software following a simple protocol for tunneling through a TCP/IP internet. If you have questions or comments, you can get in contact with the Gopher development team by sending e-mail to: gopher@boombox.micro.umn.edu If you are interested in news about new gopher servers and software you can subscribe to the gopher-news mailing list by sending e-mail to: gopher-news-request@boombox.micro.umn.edu There is also a USENET news discussion group called comp.infosystems.gopher where Internet Gopher is discussed. If you want to get the most recent releases of the gopher software, you can get these via anonymous ftp from boombox.micro.umn.edu in the /pub/gopher directory. ===== Gopher FAQ ======================================================= Archive-name: gopher-faq Last-modified: 1993/03/11 Common Questions and Answers about the Internet Gopher, a client/server protocol for making a world wide information service, with many implementations. Posted to comp.infosystems.gopher, comp.answers, and news.answers every two weeks. The most recent version of this FAQ can be gotten through gopher, or via anonymous ftp: pit-manager.mit.edu:/pub/usenet/news.answers/gopher-faq Those without FTP access should send e-mail to mail-server@rtfm.mit.edu with "send usenet/news.answers/finding-sources" in the body to find out how to do FTP by e-mail. ------------------------------------------------------------------- List of questions in the Gopher FAQ: Q0: What is Gopher? Q1: Where can I get Gopher software? Q2: What do I need to access Gopher? Q3: Where are there publicly available logins for Gopher? Q4: How can I add to the information in gopher? Q5: Who Develops Gopher Software? Q6: How can I set up a "CSO" phone book server? Where is the software? Q7: Why can't I access the University of Minnesota's UPI news? Q9: What are the type characters for the different Gopher Objects? Q10: When I do full-text searches I always get every document back, Why? Q11: When I try to build the UNIX software I get an error from make: "Must be a separator on rules line #. Stop" Why? Q12: What is the relationship between Gopher and (WAIS, WWW, ftp)? Q13: Are papers or articles describing Gopher available? Q14: On a DECstation I get the error message "/etc/svc.conf no such file or directory" when running the gopherd server, why? Q15: The boolean searching terms don't work for my full-text index, why? Q16: When linking the Unix gopher server with WAIS I get undefined symbols, Q18: Why don't my WAIS indexes work? I never get anything back for searches. or Why do I get "Dangling file" error messages in my logfile? Q19: My gopher server doesn't work under inetd, why? Q20: This is not a bug report, just a curiousity. I managed to install Q21: Help! I have PC-NFS and want to use the PC-Gopher client. How? Q22: How do I nuke a hung TCP connection? I can't restart my UNIX gopher server unless I get rid of it, and I don't want to reboot! Q23: Is there somewhere I can retrieve a list of announced gopher links? I'd like to keep a local, up-to-date list of available gopher holes without requiring our users to gopher to umn just to scan GopherSpace. Q24: Why doesn't my unix gopher client display ISO-Latin-1 characters Q25: What is veronica? ------------------------------------------------------------------- Q0: What is Gopher? A0: The Internet Gopher client/server provides a distributed information delivery system around which a world/campus-wide information system (CWIS) can readily be constructed. While providing a delivery vehicle for local information, Gopher facilitates access to other Gopher and information servers throughout the world. ------------------------------------------------------------------- Q1: Where can I get Gopher software? A1: via anonymous ftp to boombox.micro.umn.edu. Look in the directory /pub/gopher -------------------------------------------------------------------- Q2: What do I need to access Gopher? A2: You will need a gopher "client" program that runs on your local PC or workstation There are clients for the following systems. The directory following the name is the location of the client on the anonymous ftp site boombox.micro.umn.edu (134.84.132.2) in the directory /pub/gopher. Unix Curses & Emacs : /pub/gopher/Unix/gopher1.12.tar.Z Xwindows (athena) : /pub/gopher/Unix/xgopher.1.2.tar.Z Xwindows (Motif) : /pub/gopher/Unix/moog Xwindows (Xview) : /pub/gopher/Unix/xvgopher Macintosh Hypercard : /pub/gopher/Macintosh-TurboGopher/old-versions * Macintosh Application : /pub/gopher/Macintosh-TurboGopher * DOS w/Clarkson Driver : /pub/gopher/PC_client/ NeXTstep : /pub/gopher/NeXT/ VM/CMS : /pub/gopher/Rice_CMS/ or /pub/gopher/VieGOPHER/ VMS : /pub/gopher/VMS/ OS/2 2.0 : /pub/gopher/os2/ MVS/XA : /pub/gopher/mvs/ Many other clients and servers have been developed by others, the following is an attempt at a comprehensive list. A Microsoft Windows Winsock client "The Gopher Book" sunsite.unc.edu:/pub/micro/pc-stuff/ms-windows/winsock/goph_tbk.zip A Macintosh Application, "MacGopher". ftp.cc.utah.edu:/pub/gopher/Macintosh * Another Macintosh application, "GopherApp". ftp.bio.indiana.edu:/util/gopher/gopherapp * A port of the UNIX curses client for DOS with PC/TCP oac.hsc.uth.tmc.edu:/public/dos/misc/dosgopher.exe A port of the UNIX curses client for PC-NFS bcm.tmc.edu:/nfs/gopher.exe A beta version of the PC Gopher client for Novell's LAN Workplace for DOS lennon.itn.med.umich.edu:/dos/gopher A VMS DECwindows client for use with Wollongong or UCX job.acs.ohio-state.edu:XGOPHER_CLIENT.SHARE * Note: these Macintosh clients require MacTCP. Most of the above clients can also be fetched via a gopher client itself. Put the following on a gopher server: Type=1 Host=boombox.micro.umn.edu Port=70 Path= Name=Gopher Software Distribution. Or point your gopher client at boombox.micro.umn.edu, port 70 and look in the gopher directory. There are also a number of public telnet login sites available. The University of Minnesota operates one on the machine "consultant.micro.umn.edu" (134.84.132.4) See Q3 for more information about this. It is recommended that you run the client software instead of logging into the public telnet login sites. A client uses the custom features of the local machine (mouse, scroll bars, etc.) A local client is also faster. --------------------------------------------------------------------- Q3: Where are there publicly available logins for Gopher? A3: Here is a short list, use the site closest to you to minimize network lag. Public Logins: Hostname IP# Login Area ------------------------- --------------- ------ ------------- consultant.micro.umn.edu 134.84.132.4 gopher North America gopher.uiuc.edu 128.174.33.160 gopher North America panda.uiowa.edu 128.255.40.201 panda North America gopher.sunet.se 192.36.125.2 gopher Europe info.anu.edu.au 150.203.84.20 info Australia gopher.chalmers.se 129.16.221.40 gopher Sweden tolten.puc.cl 146.155.1.16 gopher South America ecnet.ec 157.100.45.2 gopher Ecuador gan.ncc.go.jp 160.190.10.1 gopher Japan It is recommended that you run the client software instead of logging into the public login sites. A client uses the custom features of the local machine (mouse, scroll bars, etc.) and gives faster response. --------------------------------------------------------------------- Q4: How can I add to the information in gopher? A4: You can do this by running a gopher server. Servers are available for a number of systems. Use anonymous ftp to boombox.micro.umn.edu (134.84.132.2) and look in /pub/gopher. The following servers are available there: Unix : /pub/gopher/Unix/gopherxx.tar.Z VMS : /pub/gopher/VMS/ Macintosh : /pub/gopher/Mac_server/ VM/CMS : /pub/gopher/Rice_CMS/ or /pub/gopher/Vienna_CMS/ MVS : /pub/gopher/mvs/ DOS PC : /pub/gopher/PC_server/ When you have your server ready you can publish it to the world by sending e-mail to the maintainters of the "Other gophers" list: If your gopher server is in Europe, send mail to: gopher@ebone.net Otherwise send mail to: gopher@boombox.micro.umn.edu --------------------------------------------------------------------- Q5: Who Develops Gopher Software? A5: Gopher was originally developed in April 1991 by the University of Minnesota Microcomputer, Workstation, Networks Center to help our campus find answers to their computer questions. It has since grown into a full-fledged World Wide Information System used by a large number of sites in the world. Many people have contributed to the project, too numerous to count. The people behind the much of the gopher software can be reached via e-mail at gopher@boombox.micro.umn.edu, or via paper mail: Internet Gopher Developers 100 Union St. SE #190 Minneapolis, MN 55455 USA Or via FAX at: +1 (612) 625-6817 --------------------------------------------------------------------- Q6: How can I set up a "CSO" phone book server? Where is the software? A6: CSO phone book servers are also known as "qi" servers. The software implementation can be gotten via anonymous ftp from uxc.cso.uiuc.edu (128.174.5.50) as /pub/qi.tar.Z. You may also see this referred to as "ph", which is what most of the clients are called. A collected set of clients for Macs, PCs, VMS, VM, etc, are in the /pub/ph.tar.Z file. There is also an archive of the mailing list for qi/ph software on the same machine. It's in /pub/info-ph.archive. You may join the list by sending email to info-ph-request@uxc.cso.uiuc.edu. This software is supported by Paul Pomes Contact him for more information. ------------------------------------------------------------------- Q7: Why can't I access the University of Minnesota's UPI news? A7: The University of Minnesota has a site license for UPI news, we are not allowed to distribute it off of our campus. We get our UPI news from Clarinet. For more information about getting UPI news send mail to info@clarinet.com. For information about setting up your own gopher-UPI server search the gopher-news archive for UPI. ------------------------------------------------------------------- Q9: What are the type characters for the different Gopher Objects? A9: Normal IDs. 0 Item is a file 1 Item is a directory 2 Item is a CSO (qi) phone-book server 3 Error 4 Item is a BinHexed Macintosh file. 5 Item is DOS binary archive of some sort. 6 Item is a UNIX uuencoded file. 7 Item is an Index-Search server. 8 Item points to a text-based telnet session. 9 Item is a binary file! Client must read until the connection closes. Beware. T TN3270 connection. Experimental IDs. s Sound type. Data stream is a mulaw sound. g GIF type. M MIME type. Item contains MIME data. h html type. I Image type. i "inline" text type (used by panda). ------------------------------------------------------------------- Q10: When I do full-text searches I always get every document back, Why? A10: This is a problem occasionally encountered with Unix full-text indexes. It is caused by setting up the link incorrectly to a gindexd port. The Path= field should be *blank* when pointing to a gindexd index. Otherwise the client will send the path to the gindexd daemon, which interprets everything as a keyword. This path is likely to contain a pathname that is common to all of the indexed files. Thus a search generates hits on everything. ------------------------------------------------------------------- Q11: When I try to build the UNIX software I get an error from make: "Must be a separator on rules line #. Stop" Why? A11: This is a problem with older makes that don't understand the "include" keyword. One easy way to cope with this problem is compiling GNU make, which does understand the include keyword. If this is too difficult, remove the line: include Makefile.config from all the Makefiles and paste in a copy of Makefile.config at the top of each Makefile. Or, instead of pasting you can make the client/server by going into the appropriate directory and typing: make -f ../Makefile.config -f Makefile ------------------------------------------------------------------- Q12: What is the relationship between Gopher and (WAIS, WWW, ftp)? A12: Gopher is intimately intertwined with these two other systems. As shipped the Unix gopher server has the capability to: - Search local WAIS indices. - Query remote WAIS servers and funnel the results to gopher clients. - Query remote ftp sites and funnel the results to gopher clients. - Be queried by WWW (World Wide Web) clients (either using built in gopher querying or using native http querying. ------------------------------------------------------------------- Q13: Are papers or articles describing Gopher available? A13: Gopher has a whole chapter devoted to it in : _The_Whole_Internet_users_guide_and_catalog by Ed Krol (publisher O'Reilley & Associates, Inc; ISBN: 1-56592-025-2). (Editors note: ...Great book, go out and buy a bunch!) _The_Internet_Passport: NorthWestNet's Guide to Our World Online" By Jonathan Kochmer and NorthWestNet. Published by NorthWestNet, Bellevue, WA. 1993. 516 pp. ISBN 0-9635281-0-6. Contact info: passport@nwnet.net, or (206) 562-3000 _A_Students_Guide_to_UNIX by Harley Hahn. (publisher McGraw Hill, Inc.; 1993 ISBN 0-07-025511-3) Other references include: _The_Internet_Gopher_, "ConneXions", July 1992, Interop. _Exploring_Internet_GopherSpace_ "The Internet Society News", v1n2 1992, (You can subscribe to the Internet Society News by sending e-mail to isoc@nri.reston.va.us) _The_Internet_Gopher_Protocol_, Proceedings of the Twenty-Third IETF, CNRI, Section 5.3 _Internet_Gopher_, Proceedings of Canadian Networking '92 _The_Internet_Gopher_, INTERNET: Getting Started, SRI International, Section 10.5.5 _Tools_help_Internet_users_discover_on-line_treasures, Computerworld, July 20, 1992 _TCP/IP_Network_Administration_, O'Reilly. Balakrishan, B. (Oct 1992) "SPIGopher: Making SPIRES databases accessible through the Gopher protocol". SPIRES Fall '92 Workshop, Chapel Hill, North Carolina. Tomer, C. Information Technology Standards for Libraries, _Journal of the American Society for Information Science_, 43(8):566-570, Sept 1992. ------------------------------------------------------------------- Q14: On a DECstation I get the error message "/etc/svc.conf no such file or directory" when running the gopherd server, why? A14: This is caused by the chroot() call in gopherd. It can be easily fixed by running gopherd with the -c option. Alternatively you can copy /etc/svc.conf into a directory named "etc" inside the gopher-data directory. ------------------------------------------------------------------- Q15: The boolean searching terms don't work for my full-text index, why? A15: This is probably because the searching is being provided by WAIS. WAIS opts to return all documents that contain a search phrase within certain limits. WAIS searches do return the documents with the highest "score" at the top, those documents will have the closest relevance. Alternatively you could get a booleanized version of wais from ftp.bio.indiana.edu. ------------------------------------------------------------------- Q16: When linking the Unix gopher server with WAIS I get undefined symbols, such as: log_file_name logfile PrintStatus find_value Sources NumSources A17: This happens if you make gopherd before linking in the WAIS ir/ui directories. The fix is to "make clean" or remove gopherd/{waisgopher.o,Waisindex.o} and then remake gopherd. Or link the ir/ui directories first. ------------------------------------------------------------------- Q18: Why don't my WAIS indexes work? I never get anything back for searches. or Why do I get "Dangling file" error messages in my logfile? A18: The problem could be in the server. The server should be run using the -c option if you want WAIS to work. Another solution is to patch the WAIS code so that it doesn't check the files on the disk. Search the gopher-news archive for "dangling". This will turn up a single document with the patch. ------------------------------------------------------------------- Q19: My gopher server doesn't work under inetd, why? A19: It could be that your inetd server only supports a limited amount of arguments. For instance, the maximum number of arguments to an inetd server is 5. You can get around this by combining arguments: i.e. gopherd -I -c becomes: gopherd -Ic You may also leave the port specifier off of the command line. The gopher server automagically finds out the port it's running on. ------------------------------------------------------------------- Q20: This is not a bug report, just a curiousity. I managed to install gopher on my PC, more or less by myself, which is a pretty good accomplishment, for someone who hasn't installed hardly anything on a PC. I then proceeded to load my PC/TCP kernel, ETHDRV, and try to start up gopher. It said it couldn't initialize that stack(?). I have to load this whenever I use PC/TCP. Incredibly, when I did not load ETHDRV, Gopher came up immediately and telneted to our local server. How does it know what kernel to load? A20 Dr. Science says, The Internet Gopher program is not actually computer program at all, but a collection of magical incantations handed down from Dark Age conjurors. It works by sending magical "demons" through the air, which scour the world for information, and then return to cast illusions containing the answer. When you use the Gopher, your computer isn't actually doing anything at all. Instead, these demons have mesmirized you with an evil magical spell, which was invoked by the pattern of finger-movements peculiar to the typing of the letters G-O-P-H-E-R on your keyboard. This spell transmits demonic information directly to your brain. Scientists aren't certain of the long-term effects of demonic mesmirization, although former presidents have suffered only minor medical side-effects from it. Indeed, since Magic and Science are usually opposed to each other, most Scientists are usually close-minded about such issues, and will usually respond with some vacuous non-answer about "packet drivers", "stacks", and other such jargon. Unlike conventional scientists, Dr. Science is very open-minded and is willing to deal with such issues in a frank and honest manner. This is why people come to him with questions, and why they've learned to rely on and live by his answers. Dr. Science "I'm not a real doctor; I have a Master's Degree.... in SCIENCE!" :-) :-) :-) :-) There's always room for a little humor in a FAQ.. ------------------------------------------------------------------- Q21: Help! I have PC-NFS and want to use the PC-Gopher client. How? A21: Use a piece of software called PKTMUX, available at fine ftp sites everywhere. This will let you use any packet driver application. Or, aquire a client that supports PC-NFS. See Q2. ------------------------------------------------------------------- Q22: How do I nuke a hung TCP connection? I can't restart my UNIX gopher server unless I get rid of it, and I don't want to reboot! A22: Here is an example of using dbx to change a socket from CLOSING to CLOSED. # netstat -A|grep CLOSING c4bc5100 tcp 0 11 mymachine.gopher 129.89.8.4.70 CLOSING # dbx -k /vmunix /dev/mem ... (dbx) 0xc4bc5100+8/1X -- display contents of PCB+8 c4bc5108: 00000007 (dbx) assign 0xc4bc5108=0 -- zero it 0 (dbx) q After a minute or two, the CLOSED socket should disappear. ------------------------------------------------------------------- Q23: Is there somewhere I can retrieve a list of announced gopher links? I'd like to keep a local, up-to-date list of available gopher holes without requiring our users to gopher to umn just to scan GopherSpace. A23: In the Unix client/server distribution is a perl script called "gopherdist". Gopherdist can fetch the contents of any point in GopherSpace. To dump the contents of all the North American links from gopher.tc.umn.edu do the following: % gopherdist gopher.tc.umn.edu 70 "1/Other Gopher and Information Servers/North America" > .Links ------------------------------------------------------------------- Q24: Why doesn't my unix gopher client display ISO-Latin-1 characters properly? BTW I'm using a Sun workstation.. A24: It is the client's problem, the server is perfectly 8-bit transparent. The BSD curses library uses bit 8 in order to remember, whether a character has been displayed reverse. So use just /usr/5bin/cc and you get the System V curses version which is 8 bit clean. Note that this may be a problem under other versions of UNIX too... ------------------------------------------------------------------- Q25: What is veronica? A25: veronica: Very Easy Rodent-Oriented Net-wide Index to Computerized Archives. veronica offers a keyword search of most gopher-server menu titles in the entire gopher web. As archie is to ftp archives, veronica is to gopherspace. A veronica search produces a menu of gopher items, each of which is a direct pointer to a gopher data source. Because veronica is accessed through a gopher client, it is easy to use, and gives access to all types of data supported by the gopher protocol. To try veronica, select it from the "Other Gophers" menu on Minnesota's gopher server, or point your gopher at: Name=veronica (search menu items in most of GopherSpace) Type=1 Port=70 Path=1/veronica Host=futique.scs.unr.edu ======================================================================== Nicholas A. Nystrom, Ph.D. Pittsburgh Supercomputing Center InterNIC Field Specialist in Chemistry nystrom@psc.edu From markm@iris.polymer.uakron.edu Wed May 5 14:40:31 1993 Date: Wed, 5 May 93 18:40:31 -0400 From: markm@iris.polymer.uakron.edu (Mark Alan Matties) Message-Id: <9305052240.AA02540@iris.polymer.uakron.edu> To: chemistry@ccl.net Subject: unsubscribe ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mark alan matties u of akron markm@polymer.uakron.edu dept of polymer science "aoibheann beatha an scola/ire" akron, ohio, usa From wiedeman@altair.acs.uci.edu Wed May 5 12:27:36 1993 To: chemistry@ccl.net Subject: NFS and G92 Date: Wed, 05 May 93 19:27:36 -0700 Message-Id: <21113.736655256@altair.acs.uci.edu> From: Lyle Wiedeman >> Correct me if I am wrong, but shouldn't I be able to use any file system, >> whether NFS mounted or not, as my scratch space? I have set the environment >> variable "GAUSS_SCRDIR" in the g90.login to point to an NFS mounted disk >> (exported from a DEC ALPHA running OSF/1) and Gaussian core dumps with the >> following error: We, too experience mysterious file-access crashes when trying to use an NFS file system for scratch files. We have G92 on a Convex, writing to an NFS mounted disk on an SGI Indigo system. Our messages look like: Bad file opened by FileIO: Unit=2 LstWrd= 25952256 LenFil= 202752 NIntWP=2. FILEIO: IOPER= 9 IFILNO(1)= 2 LEN= 0 IPOS= 0 Q= -2147382916 dumping /fiocom/, unit = 1 nfiles = 69 sizext = 524288 winblk = 8192 defal = T lstwrd = 1056768 ... error termination in ntrerr, iop = -1 Sometimes, G92 seems to die right away: Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ********************************************* Gaussian 92: Convex-Unix-G92RevC 18-Jul-1992 30-Apr-1993 ********************************************* %Mem=100000000 %chk=CF3SO2_2N.chk %rwf=nfs/molsi/taftlab/CF3SO2_2N.rwf Erroneous write. write -1 instead of 4096 Any word from Gaussian on this subject will be appreciated. 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 bieron@SERVER.uwindsor.ca Wed May 5 18:50:55 1993 From: bieron@SERVER.uwindsor.ca (JACEK BIERON) Message-Id: <9305060250.AA23107@SERVER.uwindsor.ca> Subject: GTO fit to STO To: CHEMISTRY@ccl.net (COMPUTATIONAL CHEMISTRY LIST) Date: Wed, 5 May 93 22:50:55 EDT Dear All, I am running excited states for some heavy dimers like Hg-Hg and I would like to try a basis set in the form of GTO fit to the Slater-type orbitals. Can someone point to me where I can find the exponents for a least-squares gaussian expansion of Slater orbitals for group IIb elements (Zn, Cd, Hg) and for the noble gas elements. thanks Jacek ========================================================================== | | | | Dr. Jacek Bieron | | | Department of Physics | Internet: bieron@server.uwindsor.ca | | Essex Hall | | | University of Windsor | Phone: (519) 253 4232 ext 2670 | | 401, Sunset Avenue | | | WINDSOR | Fax: (519) 973 7075 | | Ontario N9B 3P4, Canada | | | | | ==========================================================================