From jkl@ccl.net Mon Aug 28 00:40:40 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id AAA28570; Mon, 28 Aug 1995 00:30:23 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id AAA10158; Mon, 28 Aug 1995 00:30:21 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id AAA02041; Mon, 28 Aug 1995 00:30:19 -0400 Date: Mon, 28 Aug 1995 00:30:19 -0400 Message-Id: <199508280430.AAA02041@krakow.ccl.net> To: chemistry@www.ccl.net Subject: News and woos from coordinator Cc: jkl@ccl.net Dear Netters, Occassionally, I need to say that I am here... Do not take it, please, as: "Your daddy is talking"... I am simply trying to do my job... Now, you can try the new look of the CCL home page (Alan Chalker, my student assistant, is doing a fine job, but I still think about improvements, so it is not yet an "official" page, but, see for yourself...) http://www.ccl.net/chemtest.html and comment, please... Now, some people asked me (prompted by the change of list's address from chemistry@ccl.net to chemistry@www.ccl.net), if I got the support for the list. Carefully crafted {:-)} answer is: yes and no... Your letters of support were used inside the OSC to help me get, a more or less, dedicated machine for the CCL and delay the cutoff date. As the proposal for extramural support is concerned, it is still pending... If I get it, you will be the first to know. You will notice on some messages that the Subject starts from: CCL:G: -- to identify that words Gaussian or G9* were used within a message CCL:M: -- to identify that the word MOPAC was used within a message I am getting some remarks from subscribers that these topics are occupying too much of the CCL. I insist that they are within a scope of the list, and if they are asked, they may be needed. Of course, I know about help@gaussian.com, but some people want to contact actual users. On the other hand, I wished that the questions were sometimes asked in a more useful way... Which prompts me to give a sermon... {:-)} The list is to get and give. If you get (and even if you do not...) try to give... (OK, OK, but I heard this long before JFK said something to this effect, and I am also trying to be "gentlier and kindlier"...). Before you ask the list for help, try to see, if you can find the answer yourself. Many questions were asked and answered before. You can search the archives of CCL. Send a message: help search to MAILSERV@www.ccl.net to find out how. Yes, it is clumsy, and I am working on a better document and search engine, but the old stuff is still usable, so use it please. It is not that difficult, after you try a few times. And if you find something pertinent, at least you can start the discussion on a higher level. If you cannot find the answer, ask the list, but try to make your question interesting and useful to others -- e.g., say more how did you run into the problem, tell what you do, etc... And if you get the answer(s), try to summarize it and post it back to the CCL. We want to learn what you learned. And if you summarize, please try to make the messages compact, just quote the important lines which helped you to solve the problem giving credit. The whole headers or redundant information is not needed in such a summary -- try to make it selfcontained but also short if possible. Now, please adhere to rules of the list. They are available from the home page: http://www.ccl.net/chemistry.html but can also be retrieved via e-mail by sending a message: help chemistry to MAILSERV@www.ccl.net If you are in doubt, if something fits the profile of the list, please ask me before posting. My reject file gets longer and longer (the reject file lists addresses of people who sinned, and I need to review their messages before they are posted to the list), and I hate to be a censor. I hope, I did enough preaching for today. Tomorrow, or in the next few days, I plan to share my impressions (very limited, in fact) from the ACS Meeting in Chicago. So beware... Jan Labanowski The CCL Watchdog (old, worn out, teethless, but still barking) jkl@ccl.net From jkl@ccl.net Mon Aug 28 00:55:40 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id AAA28787; Mon, 28 Aug 1995 00:43:14 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id AAA10394; Mon, 28 Aug 1995 00:43:13 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id AAA02046; Mon, 28 Aug 1995 00:43:13 -0400 Date: Mon, 28 Aug 1995 00:43:13 -0400 Message-Id: <199508280443.AAA02046@krakow.ccl.net> To: chemistry@www.ccl.net Subject: News and woos from coordinator Forwarding: Mail from 'Jan Labanowski ' dated: Mon, 28 Aug 1995 00:30:19 -0400 Cc: jkl@ccl.net Dear Netters, Occassionally, I need to say that I am here... Do not take it, please, as: "Your daddy is talking"... I am simply trying to do my job... Now, you can try the new look of the CCL home page (Alan Chalker, my student assistant, is doing a fine job, but I still think about improvements, so it is not yet an "official" page, but, see for yourself...) http://www.ccl.net/chemtest.html and comment, please... Now, some people asked me (prompted by the change of list's address from chemistry@ccl.net to chemistry@www.ccl.net), if I got the support for the list. Carefully crafted {:-)} answer is: yes and no... Your letters of support were used inside the OSC to help me get, a more or less, dedicated machine for the CCL and delay the cutoff date. As the proposal for extramural support is concerned, it is still pending... If I get it, you will be the first to know. You will notice on some messages that the Subject starts from: CCL:G: -- to identify that words Gaussian or G9* were used within a message CCL:M: -- to identify that the word MOPAC was used within a message I am getting some remarks from subscribers that these topics are occupying too much of the CCL. I insist that they are within a scope of the list, and if they are asked, they may be needed. Of course, I know about help@gaussian.com, but some people want to contact actual users. On the other hand, I wished that the questions were sometimes asked in a more useful way... Which prompts me to give a sermon... {:-)} The list is to get and give. If you get (and even if you do not...) try to give... (OK, OK, but I heard this long before JFK said something to this effect, and I am also trying to be "gentlier and kindlier"...). Before you ask the list for help, try to see, if you can find the answer yourself. Many questions were asked and answered before. You can search the archives of CCL. Send a message: help search to MAILSERV@www.ccl.net to find out how. Yes, it is clumsy, and I am working on a better document and search engine, but the old stuff is still usable, so use it please. It is not that difficult, after you try a few times. And if you find something pertinent, at least you can start the discussion on a higher level. If you cannot find the answer, ask the list, but try to make your question interesting and useful to others -- e.g., say more how did you run into the problem, tell what you do, etc... And if you get the answer(s), try to summarize it and post it back to the CCL. We want to learn what you learned. And if you summarize, please try to make the messages compact, just quote the important lines which helped you to solve the problem giving credit. The whole headers or redundant information is not needed in such a summary -- try to make it selfcontained but also short if possible. Now, please adhere to rules of the list. They are available from the home page: http://www.ccl.net/chemistry.html but can also be retrieved via e-mail by sending a message: help chemistry to MAILSERV@www.ccl.net If you are in doubt, if something fits the profile of the list, please ask me before posting. My reject file gets longer and longer (the reject file lists addresses of people who sinned, and I need to review their messages before they are posted to the list), and I hate to be a censor. I hope, I did enough preaching for today. Tomorrow, or in the next few days, I plan to share my impressions (very limited, in fact) from the ACS Meeting in Chicago. So beware... Jan Labanowski The CCL Watchdog (old, worn out, teethless, but still barking) jkl@ccl.net From chmigorn@leonis.nus.sg Mon Aug 28 01:10:41 1995 Received: from sable.nus.sg for chmigorn@leonis.nus.sg by www.ccl.net (8.6.10/950822.1) id BAA29001; Mon, 28 Aug 1995 01:04:17 -0400 Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id NAA15831 for ; Mon, 28 Aug 1995 13:04:02 +0800 Received: (from chmigorn@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id NAA00192 for chemistry@www.ccl.net; Mon, 28 Aug 1995 13:00:44 +0800 Date: Mon, 28 Aug 1995 13:00:44 +0800 From: Novak Igor Message-Id: <199508280500.NAA00192@leonis.nus.sg> Apparently-To: chemistry@www.ccl.net Dear NETTERS, would someone kindly give me the e-mail address of the site which has Gaussian 94 benchmarks for Unix workstations. The site with Gaussian 92 benchmarks would be useful too. I know that the address was floated on the net, but I have lost it. Many thanks, Dr I.Novak, Dept.of Chemistry, NUS, Singapore 0511 e-mail:chmigorn@nus.sg From jkl@ccl.net Mon Aug 28 05:10:44 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA02376; Mon, 28 Aug 1995 05:08:24 -0400 Received: from hermes.fundp.ac.be for pirard@couperin.scf.fundp.ac.be by bedrock.ccl.net (8.6.10/950822.1) id FAA13554; Mon, 28 Aug 1995 05:08:20 -0400 Received: by hermes.fundp.ac.be; id AA16265; Mon, 28 Aug 1995 11:17:19 +0200 Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; id AA16265; Mon, 28 Aug 1995 11:17:19 +0200 Received: by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA17495; Mon, 28 Aug 1995 10:43:44 +0200 From: Bernard Pirard Message-Id: <9508280843.AA17495@couperin.scf.fundp.ac.be> To: chemistry@ccl.net Subject: heparin Date: Mon, 28 Aug 95 10:43:44 +0100 Dear colleagues, Last year, David D R Devan from the Department of Biochemistry of the University of Virginia asked the followin question : "We are studying the ability of polyanions to act as enzymes inhibitors. The polyanions that we are using include heparin, dermatan sulfate, chondroitian sulfate, polygalacturonic acid, polyaspartic acid and polyglutamic acid. As part of these studies, we would like to generate computer models of the interaction of the polyanions with enzymes. I can find structures of short segments chondroitan sulfate in the Brookhaven PDB and some structural information for polyaminoacids (though at low pH). Can anyone provide information (reference for better coordinates for the models themselves) about models that have developed for these or other polyanions. We are especially interested in structural models of heparin". I would like to get a summary of the answers to this question. In addition, have additional papers been published in this field since last year. I will mail a summary of the answers. Many thanks in advance, Best regards, Bernard Pirard Research Assistant Laboratoire de Chimie Moleculaire Structurale rue de Bruxelles, 61 B-5000 Namur Belgium E-mail Pirard@SCF.FUNDP.AC.BE Fax 32 81 72 45 30 Tel 32 81 72 45 69 Regarding the request for the heparin summary, I am unaware that any summary had been published. When the original question was posed to the list, I responded with these few references that are relevant to the question: J. Biol. Chem. 268, 19228 (93) Biochem. J. 293, 849 (93) Perspectives in Drug Discovery and Design 1, 479 (93) Thrombosis Research 75, 1-32 (94) Thrombosis Research 69, 1-58 (93) A summary would still be nice. Kent Stewart Abbott Laboratories Dear Dr. Pirard, We published several papers on the interaction between heparin and antithrombin III in which detailed structural models were constructed. References: P.D.J.Grootenhuis & C.A.A.van Boeckel J.Am.Chem.Soc. 113 (1991) 2743-2747 C.A.A.van Boeckel, P.D.J.Grootenhuis & A.Visser Nature Struct.Biol. 1 (1994) 423-425. P.D.J.Grootenhuis, P.Westerduin, D.Meuleman, M.Petitou, C.A.A.van Boeckel Nature Struct.Biol. 2 (1995) October issue, in press. In the last paper we used data from a combined NMR / modelin study to construct a model of heparin. Success, Peter Grootenhuis P.S. I'll present a lecture on this subject at the symposium "New Trends in Molecular Biotechnology", Louvain-La-Neuve, Septe 13-15, 1995. A recent paer on "Thermodynamic Investigation of Heparin-MPI binding" by M. Cadene, et. al. (JACS, 1995, 117, 7882-7886) may be of interest to you. =============================================================================== B. Govinda Rao Vertex Pharmaceuticals Inc. email: rao@vpharm.com 40 Allston St. Cambridge, MA 02139-4211 (617) 576-3111/499-0522 FAX: (617) 576-2109 =============================================================================== From savary@sc2a.unige.ch Mon Aug 28 06:10:45 1995 Received: from chx400.switch.ch for savary@sc2a.unige.ch by www.ccl.net (8.6.10/950822.1) id GAA03056; Mon, 28 Aug 1995 06:00:07 -0400 Received: from arwen.unibe.ch by chx400.switch.ch with SMTP (PP); Mon, 28 Aug 1995 11:52:45 +0200 Date: Mon, 28 Aug 1995 11:52:07 +0200 Message-Id: <9508280952.AA23301@solar.iac.unibe.ch> X-Sender: savary@sc2a.unige.ch X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: savary@sc2a.unige.ch (Francois Savary) Subject: k-points and brillouin zone Hello, I am doing some tight-binding calculations on TiO2, and I am fighting with irreducible Brillouin zone. Does somebody know where to find k-points sets (along the symmetry lines, but also for properties calculations) for the Gamma vq (group 141) space group. thanks for any help Francois Savary ----------------------------------------------------------------- Savary Francois, Ph. D Department of inorganic and applied chemistry Univeristy of Geneva 30, quai Ernest Ansermet, CH-1211 Geneva 4 voice +4122 702 65 32 fax +4122 702 65 18 E-Mail savary@sc2a.unige.ch Institute for Inorganic and Physical Chemistry, University of Berne, Freiestr. 3, CH-3012 Bern, voice +4131 631 42 37, fax +4131 631 39 94 E-Mail savary@solar.iac.unibe.ch WWW : http://scsg9.unige.ch/eng/toc.html (in English) http://scsg9.unige.ch/tabmat.html (in French) http://scsg9.unige.ch/eng/pubdef.html (public defense of Ph.D) http://scsg9.unige.ch/eng/cv.html (resume) ----------------------------------------------------------------- From h.rzepa@ic.ac.uk Mon Aug 28 06:25:45 1995 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.10/950822.1) id GAA03124; Mon, 28 Aug 1995 06:10:40 -0400 Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by punch.ic.ac.uk with SMTP (PP); Mon, 28 Aug 1995 11:09:36 +0100 Received: from [155.198.224.89] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id LAA06105; Mon, 28 Aug 1995 11:10:18 +0100 X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 28 Aug 1995 10:13:03 +0000 To: CHEMISTRY@www.ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Chemical Markup Language Cc: Murray-Rust Dr P , Ben Whitaker , M.Winter@sheffield.ac.uk (Mark_Winter), c.leach@ic.ac.uk Chemical Markup Language At the recent ACS meeting, during the Infobahn session on August 21, we announced the "CML" project as a submitted poster. 'Chemical Markup Language' is an SGML dtd which represents a collaborative approach to tackling some of the problems of the interchange of chemical information over the Internet and other networks. For details, connect to http://www.ch.ic.ac.uk/cml/ Currently, CML is running at version 0.6, and we expect the first production version to run at version 1.0. You will realise therefore that this project is still at its early stages. However, in the spirit of the Internet, we hope that this project will grow as a collaborative effort across the world, much in the way that the Web itself grew, and in the way that the closely related HTML language itself is evolving. If you are interested in contributing, use the "comment form" built into the poster, or take a look at http://www.ch.ic.ac.uk/hypermail/chemime/ for earlier discussions. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa.html From jkl@ccl.net Mon Aug 28 07:55:47 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA04096; Mon, 28 Aug 1995 07:45:58 -0400 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by bedrock.ccl.net (8.6.10/950822.1) id HAA15299; Mon, 28 Aug 1995 07:45:22 -0400 Received: from pcaix4.chemie.uni-hamburg.de (pcaix4.chemie.uni-hamburg.de [134.100.212.6]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id NAA18249 for ; Mon, 28 Aug 1995 13:44:49 +0200 Received: by pcaix4.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA12623; Mon, 28 Aug 1995 13:29:24 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9508281129.AA12623@pcaix4.chemie.uni-hamburg.de> Subject: Summary MO visualizer To: chemistry@ccl.net Date: Mon, 28 Aug 1995 13:29:24 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 4297 Hi Folks, down there the replies to MO visualizer enquiry. No recommendation included, just as posted. Take most of it ! M. Brock ------------------------------------------------------- From: polowin@hyper.hyper.com (Joel Polowin) Hi, Mathias. > original posting here: > I'm looking for a molecular orbital visualizer. > > I use PC Windows as front end for qm calculations and would like to use a > Windows programm to draw a 3-d-picture > > - for publication purpose - to transfer to standard textprograms > - for education purpose - to choose proper basis sets for abinitio jobs > - for preparation purpose - to start electron correlation jobs > > If anybody has solved *this* MO-problem (commercial or freeware), > I should be grateful for answers. With HyperChem combined with ChemPlus, one can calculate molecular orbitals and then display the isosurfaces. The display can be as a wireframe or as a shaded solid. With HyperChem alone, one can display the orbitals as contour plots. HyperChem for SGI, which will be shipping in a month, will be able to display the isosurfaces without needing other software. I can send you more information and demos about any of these packages if you wish. The demos are also available from our ftp server, ftp.hyper.com, in the directories under /pub/demo . They can also be obtained from our WWW server, http://www.hyper.com . Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ ----------------------------------------------------------------- From: schulte@ws09.pc.chemie.th-darmstadt.de (Joachim Schulte) Hello, I think there exists for UNIX and X-Windows a program called molden (on www.ccl.net) which can do MO-Plots. The ab initio program GAMESS also comes with a routine for plotting its MOs. Unfortunately all these programs need UNIX and X-Windows. I hope I could help you. Greetings, Joachim Schulte (schulte@ws09.pc.chemie.th-darmstadt.de) ---------------------------------------------------- From: work@hal6000.qf.ub.es (Francesc Illas) Hi Mathias, For your purposes I suggest using KGNGRAF from CHEM-STATION, it is coupled to HONDO, GAUSSIAN and MOPAC (at least!), it comes with CHEM-STATION (HONDO8 + KGNGRAF) it makes 2D and 3D beautiful pictures. It is distributed by IBM at $600 roughly. Regards, Francesc Prof. Francesc Illas, Facultat de Quimica, Departament de Quimica Fisica, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, SPAIN e-mail: work@hal6000.qf.ub.es phone : 34-3-402 1229 FAX : 34-3-402 1231 or 34-3-411 1492 ======================================================================== From: Olivier Schafer Dear Mathias, You might try a simple program like MOPLOT from the institute of physikal chemistry here in Fribourg. It runs on a PC. For more details see http://sgich1.unifr.ch/pc/moplot.html or download it by ftp: "How to obtain MOPLOT MOPLOT can be copied from the anonymous ftp archive on sgpch1.unifr.ch where it is located in the /moplot directory. It is free of charge. The authors would be grateful to learn about your opinion on MOPLOT and possible bugs in the program. " Regards, Olivier ---------------------------------------------------------- From: hofmann@master.f-1.de.contrib.net (Heinz Hofmann) Lieber Herr Brock, mit Interesse haben wir Ihr posting gelesen. Als Ansatzvorschlaege koennten wir Ihnen Informationen zu HyperChem und Zusatzapplikationen zukommen lassen. Falls von Ihrer Seite Interesse besteht, teilen Sie uns bitte Ihre Postanschrift mit ! Mit freundlichen Gruessen Heinz Hofmann ++++++++++++++++++++++++++++++++++++++++++++++++++++ Science direct Dr. Heinz Hofmann Phone +49-6106-826001 Im grossen Garten 1B Facsimile +49-6106-29124 D-63110 Rodgau Internet : hofmann@f-1.de.contrib.net Germany CompuServe : 100411,2306 ++++++++++++++++++++++++++++++++++++++++++++++++++++ From bender@ccl.net Mon Aug 28 08:55:47 1995 Received: from bedrock.ccl.net for bender@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA05130; Mon, 28 Aug 1995 08:47:40 -0400 Received: from [128.146.36.140] for bender@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id IAA16164; Mon, 28 Aug 1995 08:47:36 -0400 Date: Mon, 28 Aug 1995 08:47:36 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: Jan Labanowski , chemistry@www.ccl.net From: bender@ccl.net (Charlie Bender) Subject: Re: CCL:G:News and woos from coordinator Cc: jkl@ccl.net And needs apppreciation -- Charlie Bender At 12:43 AM 8/28/95, Jan Labanowski wrote: >Dear Netters, > >Occassionally, I need to say that I am here... Do not take it, please, as: > "Your daddy is talking"... >I am simply trying to do my job... > >Now, you can try the new look of the CCL home page (Alan Chalker, my >student assistant, is doing a fine job, but I still think about improvements, >so it is not yet an "official" page, but, see for yourself...) > http://www.ccl.net/chemtest.html >and comment, please... > >Now, some people asked me (prompted by the change of list's address from >chemistry@ccl.net to chemistry@www.ccl.net), if I got the support for the >list. Carefully crafted {:-)} answer is: yes and no... >Your letters of support were used inside the OSC to help me get, a more or >less, dedicated machine for the CCL and delay the cutoff date. As the proposal >for extramural support is concerned, it is still pending... >If I get it, you will be the first to know. > >You will notice on some messages that the Subject starts from: > CCL:G: -- to identify that words Gaussian or G9* were used > within a message > CCL:M: -- to identify that the word MOPAC was used within a message > >I am getting some remarks from subscribers that these topics >are occupying too much of the CCL. I insist that they are within a scope of >the list, and if they are asked, they may be needed. Of course, I know >about help@gaussian.com, but some people want to contact actual users. >On the other hand, I wished that the questions were sometimes asked in a more >useful way... Which prompts me to give a sermon... {:-)} > >The list is to get and give. If you get (and even if you do not...) try to >give... (OK, OK, but I heard this long before JFK said something to this >effect, and I am also trying to be "gentlier and kindlier"...). Before you ask >the list for help, try to see, if you can find the answer yourself. Many >questions were asked and answered before. You can search the archives of CCL. >Send a message: > help search >to MAILSERV@www.ccl.net to find out how. Yes, it is clumsy, and I am >working on a better document and search engine, but the old stuff is still >usable, so use it please. It is not that difficult, after you try a few times. >And if you find something pertinent, at least you can start the discussion >on a higher level. If you cannot find the answer, ask the list, but try >to make your question interesting and useful to others -- e.g., say more how >did you run into the problem, tell what you do, etc... > >And if you get the answer(s), try to summarize it and post it back to the >CCL. We want to learn what you learned. And if you summarize, please >try to make the messages compact, just quote the important lines which >helped you to solve the problem giving credit. The whole headers or redundant >information is not needed in such a summary -- try to make it selfcontained >but also short if possible. > >Now, please adhere to rules of the list. They are available from the >home page: http://www.ccl.net/chemistry.html but can also be retrieved >via e-mail by sending a message: > help chemistry >to MAILSERV@www.ccl.net >If you are in doubt, if something fits the profile of the list, please >ask me before posting. My reject file gets longer and longer (the reject >file lists addresses of people who sinned, and I need to review their >messages before they are posted to the list), and I hate to be a censor. > >I hope, I did enough preaching for today. Tomorrow, or in the next few >days, I plan to share my impressions (very limited, in fact) from the ACS >Meeting in Chicago. So beware... > >Jan Labanowski >The CCL Watchdog (old, worn out, teethless, but still barking) >jkl@ccl.net > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: jkl@ccl.net >-- Original Sender From: Address: jkl@ccl.net >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html Charlie Bender Director, Ohio Supercomputer Center Professor of Chemistry, Ohio State University 1224 Kinnear Rd. Columbus, OH 43212-1163 OSC---------------614-292-9248 Office--------------614-292-6082 Mobile------------614-371-5383 FAX----------------614-688-3184 Home-------------614-799-0640 From jkl@ccl.net Mon Aug 28 07:45:59 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA04096; Mon, 28 Aug 1995 07:45:58 -0400 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by bedrock.ccl.net (8.6.10/950822.1) id HAA15299; Mon, 28 Aug 1995 07:45:22 -0400 Received: from pcaix4.chemie.uni-hamburg.de (pcaix4.chemie.uni-hamburg.de [134.100.212.6]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id NAA18249 for ; Mon, 28 Aug 1995 13:44:49 +0200 Received: by pcaix4.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA12623; Mon, 28 Aug 1995 13:29:24 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9508281129.AA12623@pcaix4.chemie.uni-hamburg.de> Subject: Summary MO visualizer To: chemistry@ccl.net Date: Mon, 28 Aug 1995 13:29:24 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 4297 Status: R Hi Folks, down there the replies to MO visualizer enquiry. No recommendation included, just as posted. Take most of it ! M. Brock ------------------------------------------------------- From: polowin@hyper.hyper.com (Joel Polowin) Hi, Mathias. > original posting here: > I'm looking for a molecular orbital visualizer. > > I use PC Windows as front end for qm calculations and would like to use a > Windows programm to draw a 3-d-picture > > - for publication purpose - to transfer to standard textprograms > - for education purpose - to choose proper basis sets for abinitio jobs > - for preparation purpose - to start electron correlation jobs > > If anybody has solved *this* MO-problem (commercial or freeware), > I should be grateful for answers. With HyperChem combined with ChemPlus, one can calculate molecular orbitals and then display the isosurfaces. The display can be as a wireframe or as a shaded solid. With HyperChem alone, one can display the orbitals as contour plots. HyperChem for SGI, which will be shipping in a month, will be able to display the isosurfaces without needing other software. I can send you more information and demos about any of these packages if you wish. The demos are also available from our ftp server, ftp.hyper.com, in the directories under /pub/demo . They can also be obtained from our WWW server, http://www.hyper.com . Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ ----------------------------------------------------------------- From: schulte@ws09.pc.chemie.th-darmstadt.de (Joachim Schulte) Hello, I think there exists for UNIX and X-Windows a program called molden (on www.ccl.net) which can do MO-Plots. The ab initio program GAMESS also comes with a routine for plotting its MOs. Unfortunately all these programs need UNIX and X-Windows. I hope I could help you. Greetings, Joachim Schulte (schulte@ws09.pc.chemie.th-darmstadt.de) ---------------------------------------------------- From: work@hal6000.qf.ub.es (Francesc Illas) Hi Mathias, For your purposes I suggest using KGNGRAF from CHEM-STATION, it is coupled to HONDO, GAUSSIAN and MOPAC (at least!), it comes with CHEM-STATION (HONDO8 + KGNGRAF) it makes 2D and 3D beautiful pictures. It is distributed by IBM at $600 roughly. Regards, Francesc Prof. Francesc Illas, Facultat de Quimica, Departament de Quimica Fisica, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, SPAIN e-mail: work@hal6000.qf.ub.es phone : 34-3-402 1229 FAX : 34-3-402 1231 or 34-3-411 1492 ======================================================================== From: Olivier Schafer Dear Mathias, You might try a simple program like MOPLOT from the institute of physikal chemistry here in Fribourg. It runs on a PC. For more details see http://sgich1.unifr.ch/pc/moplot.html or download it by ftp: "How to obtain MOPLOT MOPLOT can be copied from the anonymous ftp archive on sgpch1.unifr.ch where it is located in the /moplot directory. It is free of charge. The authors would be grateful to learn about your opinion on MOPLOT and possible bugs in the program. " Regards, Olivier ---------------------------------------------------------- From: hofmann@master.f-1.de.contrib.net (Heinz Hofmann) Lieber Herr Brock, mit Interesse haben wir Ihr posting gelesen. Als Ansatzvorschlaege koennten wir Ihnen Informationen zu HyperChem und Zusatzapplikationen zukommen lassen. Falls von Ihrer Seite Interesse besteht, teilen Sie uns bitte Ihre Postanschrift mit ! Mit freundlichen Gruessen Heinz Hofmann ++++++++++++++++++++++++++++++++++++++++++++++++++++ Science direct Dr. Heinz Hofmann Phone +49-6106-826001 Im grossen Garten 1B Facsimile +49-6106-29124 D-63110 Rodgau Internet : hofmann@f-1.de.contrib.net Germany CompuServe : 100411,2306 ++++++++++++++++++++++++++++++++++++++++++++++++++++ From jkl@ccl.net Mon Aug 28 10:55:52 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA08471; Mon, 28 Aug 1995 10:47:46 -0400 Received: from swiba9.unibas.ch for bennett@ubaclu.unibas.ch by bedrock.ccl.net (8.6.10/950822.1) id KAA18168; Mon, 28 Aug 1995 10:47:43 -0400 Received: from yogi.urz.unibas.ch by swiba9.unibas.ch with SMTP (PP); Mon, 28 Aug 1995 16:47:22 +0200 Received: from [131.152.103.3] (131.152.103.3) by ubaclu.unibas.ch (PMDF V4.3-7 #7496) id <01HUM3L441TS8YAX7M@ubaclu.unibas.ch>; Mon, 28 Aug 1995 16:47:34 +0200 Date: Mon, 28 Aug 1995 15:55:36 +0100 From: bennett@ubaclu.unibas.ch (Frederick Bennett) Subject: optimisation thresholds in G94 To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hi all, I am wondering how to set an arbitrary value for the geometry optimisation thresholds in Gaussian94. I would like to be able to use something in between the default threshold criteria and those that are set when one chooses opt=tight. Thanks for your time. Frederick Bennett. ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@ubaclu.unibas.ch ====================================================== From godbout@CHIMCN.UMontreal.CA Mon Aug 28 11:03:28 1995 Received: from condor.CC.UMontreal.CA for godbout@CHIMCN.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id KAA08466; Mon, 28 Aug 1995 10:47:40 -0400 Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.11.106]) by condor.CC.UMontreal.CA with ESMTP id KAA26090 (8.6.11/IDA-1.6 for ); Mon, 28 Aug 1995 10:46:05 -0400 Received: by chims1.CHIMCN.UMontreal.CA (940816.SGI.8.6.9/5.17) id KAA01369; Mon, 28 Aug 1995 10:49:23 -0400 From: godbout@CHIMCN.UMontreal.CA (Godbout Nathalie) Message-Id: <199508281449.KAA01369@chims1.CHIMCN.UMontreal.CA> Subject: CCL: vibrations animation (summary) To: CHEMISTRY@www.ccl.net Date: Mon, 28 Aug 1995 10:49:22 -0400 (EDT) MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 6892 Hello everyone, I wish to thank the many CCL members who answered my request. I should have mentionned that the calculations were done with deMon. I am providing a summary of the responses. I have already tried Molwin. I can send the long version of the answers to anyine who is intrested. Again, many thanks, you have been very useful. Nathalie > > > Hello CCL members, > > I am in need of a program that will help me visualize > the nature of the calculated normal modes of molecules. > Specifically, the commonly found illustrations of arrows > along bonds would be helpful. The molecules contain > between 20-25 atoms, hence the difficulty in interpreting > the results of the vibrational analysis. > > Many thanks in advance for your help. > > Nathalie > From: "Richard Bone" ---------------------------------------- Cache Scientific visualisation interface From: "E. Lewars" ---------------------------------------------------- Molwin ->you can find it at oak.oakland.edu/simtel/win3/chem/molwin23.zip Dr Pavel Ganelin wrote the program From: "Igor Baskin" --------------------------------------------- HyperChem From: cory@bohr.chem.mun.ca (Cory C. Pye) ---------------------------------------- I believe some of the programs in the GAMESS-US distribution can do this. A better solution in my opinion is to use Gaussian 9X to calculate the vib. modes and then use a program called xvibs or viban to extract the modes from the output. These produce animation files (Cartesians) which can then be read by XMol (1.3.1). From: edu@lasierra.lasierra.edu (lee wilson) ------------------------------------------- Serena Software, Box 3076, Bloomington, IN 47402-3076, has a program, PCM-Vibrate, that takes MOPAC or Gaussian output and displays the normal modes in the way you describe. Academic price is $200. From: polowin@hyper.hyper.com (Joel Polowin) -------------------------------------------- Our HyperChem software can do this. After performing a semi-empirical calculation on your structure, it can do a vibrational analysis. This lets it display the "arrows" that you describe; more usefully for many people, it can actually animate the various vibrational modes so that one can see the structure wobbling according to each mode. I can send you more information about HyperChem if you wish; we can send you a package of brochures and demo disks. The demos are also available from our ftp server, ftp.hyper.com, in the directories under /pub/demo . They can also be obtained from our WWW server, http://www.hyper.com . From: bausch@rs6chem.chem.vill.edu (Joseph W. Bausch) ----------------------------------------------------- Check out the program Gamess and an associated program ("Molplt"). This might be one way of doing it. It is available free of charge. Do a net search for "gamess" and you will get the info you need. I think the web site for info is the following: http://www.msg.ameslab.gov/ From: brett@si.fi.ameslab.gov (Brett Bode) ----------------------------------------- If you have a Macintosh then you might find my program, MacMolPlt, useful. It displays molecules with, or without normal modes, in 3D and rotates and animates the modes in real time. It also produces good quality output via direct printing or copy and pasting into another application. It is oriented towards output from the GAMESS program, but it is not difficult to create an input file with the coordinates and modes. If you are interested in MacMolPlt you can get more information and/or download the program using anonymous FTP to www.msg.ameslab.gov or via the WWW using the URL http://www.msg.ameslab.gov/GAMESS/Graphics/MacMolPlt.html From: Pisanty Baruch Alejandro-FQ ----------------------------------------------------------------- if you have access to Silicon Graphics and Cray computers, UniChem does a fine job for what you appear to need. It will actually give you a motion picture of the vibrations. From: "Andy Holder" ------------------------------------------ Our AMPAC 5.o with Graphical User Interface visulaizes the computed vibrations from one of the semiempirical methods included in AMPAC as well as from a Gaussian calculation. If you would like, I will be happy to send you a brochure. From: "Wayne Huang" --------------------------------------------- Spartan can visualize the vibration from the calculated normal modes and also build vibration sequence for animation. Product info: sales@wavefun.com From: P8946019@vmsuser.acsu.unsw.EDU.AU --------------------------------------- I saw a program called CERIUS2 being demoed at a physics conference a few months ago. Part of it did contain a tool for visualising vibrations of molecules. You clicked on a peak in a vibrational spectrum and the molecule on the screen actually bent and wobbled according to that mode. From: Magan Govender - PG -------------------------------------------------- We have the programs called Vibram, which requires the Gaussian Eigen value matrix and displacement coordinates from the freq calc. There is also a much more user friendly program called vibratio, which is free from ftp www.ccl.net, in the pub/chemistry/software dir....This program also requires the Gaussian freq output file. From: "E. Lewars" ---------------------------------------------------- Hello, Sorry I didn't mention that MolWin animates frequencies using the output of Gaussian. It will also depict the molecule given Cartesians (but of course in that case there are no freqs). Since you are not using Gaussian, if you wish to try to animate the freqs with MolWin, you must transform your output so that it resembles Gaussian enough for MolWin to accept it. If MolWin seeks a keyword then a certain format of freqs and their displacements, it should be possible to modify your output accordingly. However, I do not know if this will be practical. I suggest you discuss the problem with someone in your department, or contact Dr Pavel Ganelin, the author of MolWin. You probably have someone in your dept who uses Gaussian and can give you a sample freq calc output (I know MolWin works with Gaussian 92; probably it also works with G90 and G88). If not, I should be able to send you an example of Gaussian output. -- ------------------------------------ |Nathalie Godbout | |Universite de Montreal | |Departement de chimie | |C.P. 6128, Succ. Centre-ville | |Montreal, Quebec H3C 3J7 | |Canada | |Tel: (514) 343-6111 ext. 3949 | |godbout@chimcn.umontreal.ca | ------------------------------------ From frisch@lorentzian.com Mon Aug 28 11:10:50 1995 Received: from relay3.UU.NET for frisch@lorentzian.com by www.ccl.net (8.6.10/950822.1) id LAA09241; Mon, 28 Aug 1995 11:09:22 -0400 Received: from uucp1.UU.NET by relay3.UU.NET with SMTP id QQzetg20581; Mon, 28 Aug 1995 11:09:15 -0400 Received: from m10.UUCP by uucp1.UU.NET with UUCP/RMAIL ; Mon, 28 Aug 1995 11:09:15 -0400 Received: from mjf by m10.lorentzian.com; Mon, 28 Aug 1995 12:42:18 -0400 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA17838; Mon, 28 Aug 1995 11:10:26 -0400 Date: Mon, 28 Aug 1995 11:10:26 -0400 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9508281510.AA17838@mjf> To: chemistry@www.ccl.net Subject: Gaussian 94 and Linux While we recognize his good intentions in doing so, we are concerned about the suggested changes in Gaussian 94 for use with Linux that were posted to CCL. As he himself noted, making Gaussian compile on a platform is often very far from making it function correctly. In fact, the original reason for copyrighting Gaussian back in the early 80's was that a group at a university made a version of Gaussian 80 for one IBM platform which built but which frequently gave wrong answers and they had this version distributed by QCPE. To prevent this sort of problem for our users, we require that modifications to Gaussian be sent to us for certification and distribution, rather than being sent directly and without testing to other users. We are working on a Linux version and will take into account the posted suggestions. Michael Frisch frisch@gaussian.com From elewars@alchemy.chem.utoronto.ca Mon Aug 28 11:25:51 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id LAA09395; Mon, 28 Aug 1995 11:12:01 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id LAA11694 for chemistry@www.ccl.net; Mon, 28 Aug 1995 11:11:59 -0400 Date: Mon, 28 Aug 1995 11:11:59 -0400 From: "E. Lewars" Message-Id: <199508281511.LAA11694@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: DFT AGAIN With regard to the recent query about DFT by someone new to it (isn't everyone?) I'd like to add just a few more refs to the two (the book by Warren Hehre and the paper by Del Bene et al) I gave : DFT and radical cations L. A. Eriksson, S. Lunell and R. J. Boyd J Am Chem Soc 115 6896 (1993) DFT and freqs (of Cn isomers) J. Hutter et al J Am Chem Soc 116 750 (1994) DFT --unreliable for reaction pathways (i.e. transition states)? See S. Gronert, G. L. Merrill and S. R. Kass J Org Chem 60 488 (1995) DFT--unreliable for energies? See D. A. Plattner and K. N. Houk J Am Chem Soc 117 4405 (1995) Errol Lewars ======= From jkl@ccl.net Mon Aug 28 11:55:51 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA10054; Mon, 28 Aug 1995 11:41:32 -0400 Received: from voimax.voima.jkl.fi for eloranta@voimax.voima.jkl.fi by bedrock.ccl.net (8.6.10/950822.1) id LAA19026; Mon, 28 Aug 1995 11:41:26 -0400 Received: (from eloranta@localhost) by voimax.voima.jkl.fi (8.6.10/8.6.9) id SAA04606; Mon, 28 Aug 1995 18:41:57 +0300 From: Jussi Eloranta Message-Id: <199508281541.SAA04606@voimax.voima.jkl.fi> Subject: Re: CCL:Gaussian 94 on Linux To: frisch@lorentzian.com (Mike Frisch) Date: Mon, 28 Aug 1995 18:41:57 +0300 (EET DST) Cc: chemistry@ccl.net In-Reply-To: <9508281511.AA16578@mjf> from "Mike Frisch" at Aug 28, 95 11:11:14 am X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 638 > We are also in the process of preparing a Linux version >of Gaussian 94, and appreciate any input you may have; please allow us >to prepare and certify an official Linux version rather than >disseminating information about the version you have created for your >own use. > Ok, sorry for the trouble. I didn't know that you were working on Linux port as well. I only wanted to get things going... It is often the case that anything that is free (like Linux) will not be taken seriously until someone shows that it works ;-) I would be very interested in hearing when g94 for Linux is ready for distribution. Regards, Jussi Eloranta From jkl@ccl.net Mon Aug 28 12:25:49 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA10981; Mon, 28 Aug 1995 12:17:00 -0400 Received: from bioc1.biosym.com for mjf@iris120.biosym.com by bedrock.ccl.net (8.6.10/950822.1) id MAA19619; Mon, 28 Aug 1995 12:16:56 -0400 Received: from iris120.biosym.com by bioc1.biosym.com (5.64/0.0) id AA28430; Mon, 28 Aug 95 09:16:51 -0700 Received: by iris120.biosym.com (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id JAA00161; Mon, 28 Aug 1995 09:16:25 -0700 Date: Mon, 28 Aug 1995 09:16:25 -0700 From: mjf@biosym.com (Mark J Forster ) Message-Id: <199508281616.JAA00161@iris120.biosym.com> To: chemistry@ccl.net Subject: CCL:heparin Dr David Devan asked for information and coordinates for anionic polysaccharides specifically heparin. Dr Barbara Mulloy (bmulloy@nibsc.ac.uk) and myself (mjf@biosym.com) have recently deposited coordinates of NMR structures of heparin in which the IdoA ring adopts either the 1C4 or 2S0 forms. The coordinates should be available from the Brookhaven PDB as entry 1HPN. Please see the references B. Mulloy, M. J. Forster, C. Jones and D. B. Davies, "NMR and molecular-modelling studies of the solution conformation of heparin" Biochem. J. 293 (1993) 849-858. Hope this helps. Best Wishes. Mark J Forster ------------------------------------------------------------------ There are many types of football namely american, australian rules, rugby football, association football (a.k.a. soccer). Of course the only one worthy of the name is the latter in which most of the work is done with the feet not the hands - that is just too easy !!! Follower of Manchester United FC => top of the food chain. ------------------------------------------------------------------ From jkl@ccl.net Mon Aug 28 13:55:53 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA12679; Mon, 28 Aug 1995 13:49:59 -0400 Received: from nthu.edu.tw for chem@oxygen.chem.nthu.edu.tw by bedrock.ccl.net (8.6.10/950822.1) id NAA21079; Mon, 28 Aug 1995 13:49:54 -0400 Received: from oxygen.chem.nthu.edu.tw ([140.114.45.223]) by nthu.edu.tw with SMTP id <182465(1)>; Tue, 29 Aug 1995 01:58:45 +0800 Received: by oxygen.chem.nthu.edu.tw (th3.3w) id AA11014; Tue, 29 Aug 95 01:49:14 +0800 From: chem@oxygen.chem.nthu.edu.tw Subject: Post Doctor Position in BioPhysics To: chemistry@ccl.net Date: Tue, 29 Aug 1995 09:49:14 +0800 Mailer: Elm [revision: 70.85] Message-Id: <95Aug29.015845cst.182465(1)@nthu.edu.tw> I am seeking post-doctoral candidates to work on biological structure, dynamics and function and thus have: (i) solid training in biophysics; i.e., quantum mechanics, statistical mechanics as well as general biochemistry and biophysical methods, and (ii) experience in applying molecular dynamics (like CHARMM) and Monte-Carlo techniques. Candidates should have a Ph.D. in Physics, Chemistry, Biophysics, or related areas and preferably have the background stated above as well as have no visa problems entering Taiwan. Further enquiries and applications (resume and names of 3 references) should be sent to: Carmay Lim E-mail: carmay@ibms.sinica.edu.tw Institute of Biomedical Sciences, Off: 011-886-2-789-9144 Academia Sinica, FAX: 011-886-2-785-3569 Taipei, Taiwan 11529 NB. 011 is for international dialing (may differ outside U.S.), 886 is the country code (Taiwan), and 2 is the city code (Taipei). The Institute of Biomedical Sciences (IBMS), Academia Sinica. ************************************************************* The set-up is more akin to that at the National Institutes of Health, rather than at a University in the U.S. or Canada. One of the aims of IBMS is to provide a favorable research climate and in-depth training of scientists interested in biomedical sciences. Our computational biophysics group is part of the Structural Biology program which also includes protein and peptide design, NMR, MRI (Magnetic Resonance Imaging), X-ray, and optical spectroscopy. Funding ******* The post-doctoral fellow salary is set at the National Science Council scale of NT$48,000/month + 1.5 year end bonus. (1 NT$ = 0.053 Canadian dollar). The salary will initially be provided by IBMS but you can also apply for a post-doctoral fellowship from the National Science Council (NSC) as well as Academia Sinica (AS) . In the latter, there are 3 categories: I. Academia Sinica pd fellow - awarded to only top 10% - higher than NSC salary but - the exact amount is awarded on - a point basis II. pd fellow - NSC salary scale III. Senior pd fellow - those with at least 4 years of - pd experience Appointment usually lasts for 2 years per term, renewable for another term. Note that you will only have to pay 8 to 10% tax and Academia Sinica will provide comprehensive health coverage for you and immediate family members. Computing environment ********************* Apart from our own facilities (IBM 590, SGI POWER INDIGO R8000, POWER CHALLENGER M R8000), we have free access to supercomputers and workstations at the National High Speed Computing Center and Academia Sinica Computing Center (for further information, check gopher or www). Labarotory Space **************** We will occupy the entire floor of a new building. Living expenses *************** You may stay at the Activity Center (which is a 3--5 minutes walk from IBMS) for NTD$15,000/month - this includes room service. You may of course choose to rent: post-docs have recently rented a single room (~150 sq. ft) for NTD$4,000/month and a 3-bedroom apartment (~800 sq. ft) for NTD$11,000/month. For meals at the activity center, lunch costs ~NT$50 and dinner costs ~NT$100-250. The bus fare is around NT$10-20 (depending on the distance) and the cab fare is NT$50 + NT$5 for each additional 1/4 km.