From dave@carbon.chem.csiro.au Fri May 28 11:18:10 1993 Message-Id: <199305280618.AA14726@shark.mel.dit.csiro.au> Date: Fri, 28 May 93 16:18:10 EST From: (Dr.) Dave Winkler Subject: Re: Conferences in Australia To: chemistry@ccl.net As far as I know, the only conference which may involve comp chem is the combined NZIC/RACI conference in Auckland, 7-10 December 1993. Contact Allan Easteal at University of Auckland (aj.easteal@auckland.ac.nz). There is also a computational chemistry symposium at the 5th Asian Chemical congress in Kuala Lumpur on the 11th November this year. Contact me for details. In 1995, there will be an International molecular design meeting (involving the US and European chapters of the Molecular Graphics Society and the Royal Australian Chemical Institute (RACI)) in Queensland, somewhere close to the Great Barrier Reef. Computational chemistry will feature strongly at this meeting. The date hasn't been set yet but further details can be obtained from Prof. Peter Andrews (p.andrews@mailbox.uq.oz.au) or me. 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 S.L.ADKINS@LaRC.NASA.GOV Fri May 28 01:24:37 1993 Date: Fri, 28 May 1993 05:24:37 -0400 (EDT) From: SUSAN LEIGH ADKINS Subject: FOLLOW-UP TO SOS FROM PAKISTAN To: sos - toxic waste , bthomson@web.apc.org, Message-Id: ---------- Forwarded message ---------- Date: Thu May 27 18:12:47 1993 From: Hasan Rizvi To: s.l.adkins@LaRC.NASA.GOV Subject: TOXIC WASTE DISPOSAL. THE END. THANKS FOR THE HELP!!! Susan BroadCAST!: Can you please broadcast this message to all the conferences you had called initially. We had an overwhelming response from almost 50 persons/organizations, which was most gratifying. It would be extremely expensive to respond to everyone by fax or letter. ********** Message to be broadcast ********** Subject: Toxic Dumping in Karachi, Pakistan To: Everyone who responded to our SOS From: Sustainable Development Network FAX: 91-52-216909, Email: daudpota@sdn.isb.imran.ar.pk (Please don't send email -- it costs us a lot to retrieve!) Dear Friends, We are most grateful for the help offered by over 50 persons/organizations from all over the world. Our email node is rather temperamental, and we have therefore requested Susan Adkins (s.l.adkins@larc.nasa.gov) to broadcast this news report to you. The News International, Monday, May 24, 1993 Toxic Chemical disposed of in a day long operation. 12 hour procedure carried out by leading experts; no sign of damage or affect on inhabitants traced. Karachi: About 25 Kilometres away from Karachi's city area in Baldia Sub-division of Karachi district (West), the highly toxic and explosive chemical was finally was disposed of on Sunday in a 12-hour long operation. The whole operation-from 11:30 a.m. to 10:30 p.m.-was carried out by leading experts in the field. The official of district adminstration, law enforcement agencies, Bomb Disposal Squad and KMC's fire brigade department were also involved in this operation. The chemical which were identified by the HEJ research institute of chemistry of Meta-dinitrobenzene had created scare among the people as two person were killed and several other were severely affected by it. The sunday's operation started in the morning and in the beginning the Bomb Disposal Squad personnel tried to explode a small part of the material as an experiment to finalise the procedure of its ultimate disposal. However, after the experiment it was decided that material should be burned out instead of elimination through detonation. The material was then lifted through a crane from underneath of the bridge, where it was stored after being wrapped in plastic begs by experts in May 13 after bringing it out of the Lyari river. It was loaded in the truck by the fire brigade personnel. Foam were spread on the truck's base surface to avoid shocks. A large convoy about 15 vehicles, under guidance of area SDM who had selected a safe place of material's disposal, left the site at Mauripur Road at around 2:30 p.m. and reached an almost abandoned place near Ittehad Town, an unauthorised residential area in Baldia Sub-division at around 4:00 p.m. Initially a small quantity of the material was put on fire at 605 p.m. as a test case to ascertain the direction of the smoke and to determine whether it would reach and affected a nearby locality. The expert visited the area and decided to move the site further away from the locality. The first chunk of the material was set on fire at 6:50 p.m. The second and the main chunk which had been loaded in the truck, was set on fire at 7:25 p.m. A thick black smoke, emitting from it, appeared like huge black surreal figure in the deserted area. During the operation, Khan Asfar, truck driver, become ill and was immediately taken to civil Hospital. However, his condition improved considerably. The contingent remained there till the fire died down and the material, which did not behind any ash, completely vanished into thin air. However, the experts remained on the site till late and visited 'abadi' to ascertain whether any damage was caused or not. Fortunately, no sign of any damage or impact on the inhabitants of the 'abadi' could be traced. A police picked has been posted at the site where the material was burned to ensure that no one will come near it. A police mobile will patrol in the area to stop people to approaching the place. Although the original owner of the chemical, who have dumped it in an open storm water drain, has not yet been identified by the authorities, police has arrested Rahman and initiated interrogation. Rahman, according to police sources, is the real owner of the godown where the toxic material was dumped by the junk dealer, Ali Mubarak died after getting affected from the material, Mohammed was also arrested by the police. DISPOSAL TERMED BIGGEST EVER Karachi: The operation was termed by many official present at the site as the biggest operation of Toxic material's deposal ever carried out in Karachi. The 19-day ordeal ended with its ultimate deposal. However there is still no trace of the main culprits who had originally dumped the material Although authorities remain silent for some time, situation changed after publication of a number of news items and interest shown by some independent experts in the toxic case. Two of the experts who dominated the whole case and took initiative in disposing of the material were former Director PCSCIR and chairman standing committee on Environment of FPCCI, Dr Arshad Ali Beg and International Union for Conservation of Nature (IUCN) Deputy Programme Coordinator, Dr Pervez Naeem. Peace, Members of SDN. From system@alchemy.chem.utoronto.ca Fri May 28 05:09:56 1993 Date: Fri, 28 May 93 09:09:56 -0400 From: system@alchemy.chem.utoronto.ca (System Admin (Mike Peterson)) Message-Id: <9305281309.AA16120@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Re: HP hardware >Gaussian 92 does run properly on HP 7x5 workstations under HP-UX 9.01 >provided that patch PHSS_2191 has been applied to libvec.a. That patch helped but did not fix all the problems on the systems it was tried on here. As I understand it, code compiled on a 735 at 9.01 will core dump when run on a 720 at 9.01; I think it works after a fashion on the 735, but the entire test suite was not run. From tennant%hau410.uk.smithkline.com@smithkline.com Fri May 28 14:57:03 1993 Date: Fri, 28 May 1993 13:57:03 +0100 (BST) From: Mike Tennant Subject: graph theoretical techniques To: CHEMISTRY@ccl.net Message-Id: Hi, I'm interested in looking at some molecular recognition phenomena using graph theory (ala Kasinos, Lilley, Subbarao and Haneef, Prot. Eng. 5(1), 69-75). Does anybody know of any available code for this sort of thing?? Thanks in advance! Mike _____________________________________________________________________________ | _____ ____ || SmithKline Beecham Pharmaceuticals Ltd | | / ___\\\\ _ \ || Coldharbour Rd | | | |___ \\|_| | || Harlow | | \____ \ | _ < || Essex | | ___| | | |_| | || CM19 5AD | | \_____/ |____/ || England | | || Harlow (0279) 622000x3328 | |_________________________________||__________________________________________| | | | Mike Tennant | | Email: tennant%hau410.uk.smithkline.com@phinet.smithkline.com | | Email: tennantm1@smithkline.com | |*****************************************************************************| | "It does not do to leave a live dragon out of your calculations..." | | - 'The Hobbit' | ------------------------------------------------------------------------------- From topper@haydn.chm.uri.edu Fri May 28 05:28:47 1993 Date: Fri, 28 May 93 09:28:47 -0400 From: topper@haydn.chm.uri.edu (Robert Q. Topper) Message-Id: <9305281328.AA16425@haydn.chm.uri.edu> To: chemistry@ccl.net, kjalkan@ncsa.uiuc.edu Subject: Re: NEW "GREEN CARD" RULES PROPOSED TO RELIEVE SCIENTIST If my personal experience in looking for a faculty position is of any relevance, there's no shortage of computational chemists. For some of the positions I applied for, there were 200+ applicants. So it's ridiculous to claim that there's a shortage of people in our field (just look at how many people subscribe to this list!). For this reason I don't think that the status quo needs to be altered radically as far as the field of chemistry is concerned, although I understand that there are real problems in certain other fields, such as engineering. However, I think that it only benefits America for faculty positions to be freely open to foreign nationals residing in this country legally (whom you've referred to as "aliens") as well as to American citizens. Although I have been frustrated at the small number of positions available and the large number of applicants, my primary concern is that our colleges and universities be staffed with the highest-quality personnel that can be found. As far as industry is concerned, I believe that the same logic applies. I don't believe in "protectionist" hiring practices in science. If someone is in this country legally and an employer wants to take them on, then they should have the right to do so. Period. Since when do American companies have to advertise openings to Americans before hiring foreign nationals? I wasn't aware of this... Robert ******************************** * Dr. Robert Q. Topper, PRA * "...I assure you that the most * Department of Chemistry * wonderful and the most interesting * University of Rhode Island * phenomena of nature are almost * Kingston, RI 02881 USA * all of them produced by chemical ******************************** powers." * topper@haydn.chm.uri.edu * * (401) 792-2597 [office] * - Jane Marcet, author of * (401) 792-5072 [FAX] * Conversations on Chemistry ******************************** From topper@haydn.chm.uri.edu Fri May 28 07:08:28 1993 Date: Fri, 28 May 93 11:08:28 -0400 From: topper@haydn.chm.uri.edu (Robert Q. Topper) Message-Id: <9305281508.AA16687@haydn.chm.uri.edu> To: chemistry@ccl.net, kjalkan@ncsa.uiuc.edu Subject: apology Dear chemnetters, After reflection, I must conclude that I was grossly in error to post an essentially political comment to this list. Please excuse the waste of bandwidth. I hope that others will join me in refraining from continuing this discussion in this particular list. Sincerely, Robert ******************************** * Dr. Robert Q. Topper, PRA * "...I assure you that the most * Department of Chemistry * wonderful and the most interesting * University of Rhode Island * phenomena of nature are almost * Kingston, RI 02881 USA * all of them produced by chemical ******************************** powers." * topper@haydn.chm.uri.edu * * (401) 792-2597 [office] * - Jane Marcet, author of * (401) 792-5072 [FAX] * Conversations on Chemistry ******************************** From LGZ1000@phx.cam.ac.uk Fri May 28 12:48:41 1993 Date: Fri, 28 May 93 17:31:08 BST From: LGZ1000@phx.cam.ac.uk To: chemistry-search@ccl.net Subject: Requests for Service Message-Id: Dear Sir/Madam: I wish to receive some more information about your chemistry research and some other related resouces, if possible. I am a postdoctoral research worker studying solid state chemistry and material sciences. So I wish you will provide some assistance to introduce me to some of your good services. Sincerely yours, Lingao Zhang From jkl@ccl.net Fri May 28 13:03:58 1993 Date: Fri, 28 May 1993 10:53:32 -0400 From: Jan Labanowski Subject: Leave Politics out, please To: chem-alert1@ccl.net, chem-alert2@ccl.net Message-Id: <199305281453.AA24578@krakow.ccl.net> Dear Netters, I might be wrong, but I DO NOT THINK that discussing GREEN CARDS hiring practices, toxic waste, etc. are good topics for this list. I BEG YOU, DO NOT GET INVOLVED in discussing politics on this list. There are many newsgroups and lists for discussing these matters. Jan Labanowski Your Father... {(:-)} jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From youkha@iris75.biosym.com Fri May 28 04:17:40 1993 Date: Fri, 28 May 93 11:17:40 -0700 From: youkha@biosym.com (Philippe Youkharibache) Message-Id: <9305281817.AA18971@iris75.biosym.com> To: CHEMISTRY@ccl.net Subject: shortage of computational chemists Dear Netters: Jan Labanowski (Our Father... {(:-)}) has asked us to " Leave Politics out" > I might be wrong, but I DO NOT THINK that discussing GREEN CARDS > hiring practices, toxic waste, etc. are good topics for this list. > I BEG YOU, DO NOT GET INVOLVED in discussing politics on this list. > There are many newsgroups and lists for discussing these matters. > > Jan Labanowski > Your Father... {(:-)} > jkl@ccl.net OK Jan, I agree completely, but Karl raised a question, that might be worth discussing: >Question for everyone? Is there really a shortage of computational >chemists/chemists in general? And my answer is : there is an incredible shortage of computational chemists in the chemical industry, all over the world. In fact, it is much worse in Europe and Japan. (So it is not only a green card issue) Many people even wonder HOW one becomes a computational chemist in the pharmaceutical industry. Was one trained for that ? Some experimental chemists even wonder: what is computational chemistry ? It certainly would be interesting to hear about ways one can become a computational chemist today for many young graduate students. The only way I know is to come from a lab that does some sort of molecular modeling or theoretical chemistry , but usually the training one will get there will be narrower than what will be needed to tackle drug design or protein engineering problems dor example, from a computation standpoint. It certainly will be a start though. Maybe a discussion on what should be the necessary training in academia or engineering schools for computational chemistry would be of interest; and how to make that field more central (should I also say reliable ?) in industry. Disclaimer: These are only my personal remarks. Send flames directly to me not to the list - Thanks Philippe Youkharibache youkha@biosym.com Philippe Youkharibache, Ph.D. Biosym Technologies Inc. 9685 Scranton Road San Diego, CA 92121 tel: (619) 546 5562 fax: (619) 458 0136 e-mail: youkha@biosym.com From CHAKRAVO@ucs.indiana.edu Fri May 28 12:20:12 1993 Message-Id: <199305282220.AA04817@oscsunb.ccl.net> Date: Fri, 28 May 93 17:20:12 EST From: Subhas Chakravorty Subject: Computational chemistry is it really an useful vocation To: chemistry@ccl.net Readers : and learned computational chemists : I wonder whether computational chemistry is really an useful tool. 1. AB INITIO and DFT Semiempircal methods : Have any of these branches of quantum chemistry solved any important problem ? Moreover, as long as Pauling points are omitted from consideration we will find that even these forms of fundamental scieintific work amount to a boondoggle. 2. Molecular mechanics, molecular dynamics and statistical mechanical methods and Fluid dynamical approaches which use sophisticated methodologies on naive approximations on the very outset we wonder whether we will get the right answer and for what reason right or wrong. 3. All these methodologies I believe are spline fits of the real curve, However, a scientist would generally say he understands a phenomenon when he has quantitative predictive ability in the domain of his spline fit . Sometimes it becomes difficult to understand from written reports the domain, and the predictive ability of the methods. One deserves a job when one is useful or investigating an avenue which may be useful. Presently, the drug and computational industry seems to be saturated with computational chemists who are incapable of delivering the desired. The study of reaction rates, site activity, group funcationality alternative chemicals, etc etc.....Under such conditions I wonder if there is a remote possibility whether people such as I can be honestly employed to do honest science. A worried computational quantum postdoctoral researcher for 6 yearss now Subhas Chakravorty From PAULOFBG@VORTEX.UFRGS.BR Fri May 28 19:09:53 1993 Date: Fri, 28 May 1993 22:09:53 -0300 From: PAULOFBG%VORTEX.UFRGS.BR@OHSTVMA.ACS.OHIO-STATE.EDU Subject: TRIPOS ASSOCIATES E-MAIL To: chemistry@ccl.net Message-Id: <01GYQ367ZS52000C9O@vortex.ufrgs.br> COULD ANYONE TELL ME THE TRIPOS ASSOCIATES,INC E-MAIL ? THANKS IN ADVANCE PAULO FERNANDO GONCALVES NATIONAL SUPERCOMPUTER CENTER UFRGS - BRASIL From h8714031@hkuxa.hku.hk Fri May 28 23:48:25 1993 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9305290326.AA21283@hkuxb.hku.hk> Subject: About using GAMESS to calculate potential curve. To: chemistry@ccl.net (Computational Chemistry) Date: Sat, 29 May 93 11:26:14 WST Dear Netters, I want to know whether it is possible for me to calculate the potential curve (Energy vs interatomic distance) of a state using GAMESS in one job. Or the only way is to submit a number of single point jobs with different nucleic geometry? K.W.Mok -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Dept. of Chem., University of Hong Kong.