From chemistry-request@server.ccl.net Thu Dec 16 04:03:52 1999 Received: from router.dongu.donetsk.ua (dipt-gw.dongu.donetsk.ua [195.184.198.253] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA25617 for ; Thu, 16 Dec 1999 04:01:08 -0500 Received: by router.dongu.donetsk.ua (8.8.7/8.8.7/dongu) with ESMTP id JAA17924; Thu, 16 Dec 1999 09:50:34 +0200 (EET) Message-ID: <38589972.16B9697D@dongu.donetsk.ua> Date: Thu, 16 Dec 1999 09:49:06 +0200 From: AnChem Organization: ChemFac of DonSU X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en,ru MIME-Version: 1.0 To: chemistry@ccl.net Subject: Modifiers in AAS Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi! May I ask You to give the list of references in the following topic: "Matrix Modifiers in Atomic Absorption Spectrometry" ? Sincerely, Sergey N. Romanov aas@dongu.donetsk.ua From chemistry-request@server.ccl.net Thu Dec 16 09:55:05 1999 Received: from router.dongu.donetsk.ua (dipt-gw.dongu.donetsk.ua [195.184.198.253] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA27882 for ; Thu, 16 Dec 1999 09:52:40 -0500 Received: by router.dongu.donetsk.ua (8.8.7/8.8.7/dongu) with ESMTP id PAA20210; Thu, 16 Dec 1999 15:43:50 +0200 (EET) Message-ID: <3858EC3A.4CFFB0A9@dongu.donetsk.ua> Date: Thu, 16 Dec 1999 15:42:21 +0200 From: AnChem Organization: Dept. of Chemistry - Donetsk State University X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en,ru MIME-Version: 1.0 To: chemistry@ccl.net Subject: (no subject) Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Please could you help me in the search of materials concerning solvent extraction of gold and analytical methods in archaeology. Sincerely, Sergey N. Romanov aas@dongu.donetsk.ua From chemistry-request@server.ccl.net Thu Dec 16 11:00:14 1999 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA28160 for ; Thu, 16 Dec 1999 11:00:13 -0500 Received: from wag.caltech.edu (charter-185-227.caltech.edu [131.215.185.227]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id GAA188679; Thu, 16 Dec 1999 06:49:06 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <3858FBDA.A88F5553@wag.caltech.edu> Date: Thu, 16 Dec 1999 06:48:58 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; I; Linux 2.2.6-15apmac ppc) X-Accept-Language: en MIME-Version: 1.0 To: MARYJO@neu.edu CC: CHEMISTRY@server.ccl.net Subject: Re: CCL:Phosphorus basis set? References: <01JJJLOHHH3MA2DMRK@neu.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit MARYJO@neu.edu wrote: > > Hi everybody. I am trying to choose a good > basis set for a phosphate P atom, and of > course need the d orbitals. I am trying to > find something that is compatible with > GAMESS (6 components). Does anybody have > any advice - opinions - suggestions? > Thanks, > MAry j.o. I'm posting this to the general list, since everyone might not know about it. Pacific Northwest Labs has a very useful basis set server web page. You can find this at: http://www.emsl.pnl.gov:2080/forms/basisform.html They have output for many common programs (Gaussian, GAMESS, etc.). If the format you like isn't there, you can write a little python/perl script to do the conversion. By the way, I've been quite happy with the cc-pVTZ basis set for the second row elements. Here is the cc-pVTZ P basis set (from the PNL server): ! BASIS="cc-pVTZ" P 0 S 13 1.00 312400.000 0.576960000E-04 46800.0000 0.448296000E-03 10650.0000 0.234939000E-02 3018.00000 0.978265000E-02 986.800000 0.341467000E-01 357.400000 0.100204000 139.600000 0.234372000 57.6300000 0.382434000 24.6000000 0.318088000 10.1200000 0.707788000E-01 4.28300000 -0.181799000E-02 1.80500000 0.216180000E-02 0.278200000 0.432297000E-03 S 13 1.00 312400.000 -0.156709000E-04 46800.0000 -0.121724000E-03 10650.0000 -0.639672000E-03 3018.00000 -0.267426000E-02 986.800000 -0.949831000E-02 357.400000 -0.289349000E-01 139.600000 -0.745121000E-01 57.6300000 -0.149938000 24.6000000 -0.189467000 10.1200000 0.363270000E-01 4.28300000 0.528816000 1.80500000 0.519115000 0.278200000 -0.925695000E-02 S 13 1.00 312400.000 0.430631000E-05 46800.0000 0.334194000E-04 10650.0000 0.175885000E-03 3018.00000 0.734340000E-03 986.800000 0.261775000E-02 357.400000 0.797852000E-02 139.600000 0.207940000E-01 57.6300000 0.424446000E-01 24.6000000 0.563436000E-01 10.1200000 -0.127358000E-01 4.28300000 -0.196495000 1.80500000 -0.353555000 0.278200000 0.700912000 S 1 1.00 0.615800000 1.00000000 S 1 1.00 0.105500000 1.00000000 P 7 1.00 504.900000 0.233728000E-02 119.400000 0.185410000E-01 37.9600000 0.849693000E-01 13.9500000 0.244615000 5.45700000 0.422766000 2.17700000 0.368439000 0.287700000 -0.379005000E-02 P 7 1.00 504.900000 -0.555236000E-03 119.400000 -0.445913000E-02 37.9600000 -0.206350000E-01 13.9500000 -0.617694000E-01 5.45700000 -0.108924000 2.17700000 -0.105599000 0.287700000 0.576981000 P 1 1.00 0.801000000 1.00000000 P 1 1.00 0.971400000E-01 1.00000000 D 1 1.00 0.216000000 1.00000000 D 1 1.00 0.652000000 1.00000000 F 1 1.00 0.452000000 1.00000000 **** Rick From chemistry-request@server.ccl.net Wed Dec 15 11:03:25 1999 Received: from mail.ceniai.inf.cu (ceniai.net.cu [169.158.128.142]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA20761 for ; Wed, 15 Dec 1999 11:02:48 -0500 Received: from int.ceniai.inf.cu (ceniai.inf.cu [169.158.128.138]) by mail.ceniai.inf.cu (8.9.3/8.9.3) with ESMTP id JAA15867 for ; Wed, 15 Dec 1999 09:49:37 GMT Received: (from uucp@localhost) by int.ceniai.inf.cu (8.9.3/8.9.3) with UUCP id JAA01192 for chemistry@ccl.net; Wed, 15 Dec 1999 09:53:00 -0500 (CST) Received: from ceinpet.inf.cu ([192.168.1.188]) by hermes.ceinpet.inf.cu (8.8.7/8.8.7) with ESMTP id RAA02197 for ; Tue, 14 Dec 1999 17:08:08 -0500 Sender: rgrau@hermes.ceinpet.inf.cu Message-ID: <3856AD88.8622B0E9@ceinpet.inf.cu> Date: Tue, 14 Dec 1999 15:50:16 -0500 From: Ricardo Grau Crespo Organization: CEINPET X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15 i686) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: Summary: Column editor Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -------- MANY THANKS !! ----------- ---------------------------------------------------------- Original message: ----------------------------------------------------------- Hi CCL, Could you please tell if there is any editor for Linux that allows working (inserting, deleting, moving, etc) with data columns. And, if yes, where can I find it? --------------------------------------------------------- Some Answers: --------------------------------------------------------- From: "Ned C. Haubein" 1) you could get Star Office (free) which has a spreadsheet program in it. 2) you could get gnumeric which is the GNU spreadsheet, although it is still in development (also free) 3) you can use a scripting language like awk or perl to write a program if you are performing the same task over and over again. --------------------------------------------------- From: Iraj Daizadeh For multiple alignments editors require in a most direct way your interests...please check the following--for example... http://www.ibcp.fr/mpsa First transform your data into the following form: 150109492812 10328283823 39183923023043 or agtctgtctttct agcttttcttctc I am only guessing that it can perform the same column functions with numbers as well...--doubt it in retrospect....this is not excel.... -------------------------------------------------------- From: Gregory Durst What I use to modify column data is 'awk' This is a standard unix tool on all unix machines, including linux. If you need help there is a good O'Reilly & Assoc. book on awk titled "sed & awk" by Dale Dougherty. -------------------------------------------------------------- From: eaabbott@att.net Emacs (free from the Gnu people, FSF, under the same licensing agreement as linux) has maybe the easiest column editing tools if you need to edit your data files. There might be others, but emacs can select columns and cut and paste them with just a few keystrokes, and I'm sure emacs is readily available to you. Vi is a real pain for column editing. Emacs has a steeper learning curve than many editors, but it is well worth the effort. You might also find that the linux tools awk and sed might be of great use to you. Read the man pages for them on your linux box for more info. -------------------------------------------------- From: Doug Henry Nedit is a free, X-windows based editor that can cut and paste columns of data: http://www-pat.fnal.gov/nirvana/nedit.html ------------------------------------------------------ From: Jan Labanowski For simple things the good old emacs has colum functions: M-x kill-rectangle M-x yank-rectangle You mark the rectangular region (from mark to current cursor), kill it, (i.e., cut it out), move the cursor where you want it placed and yank it. Of course, you can kill it, and not yank it, if you only want to delete text. -------------------------------------------------------- From: Iraj Daizadeh Emacs...fine... For a nicer interface try the freeware product: nedit, latent on sgi....to pick out columns use the control-mouse (index1 for righthanders)... ----------------------------------------------------------- From: Claudio Chuaqui ...Of course, unless you are familiar with emacs already, it is no snap to learn. -------------------------------------------------------------- From: Eric Martin GNU Emacs has the following rectangle editing commands that can also be used to cut and paste columns. clear-rectangle C-x r c Command: Blank out rectangle with corners at point and mark. copy-rectangle-to-register C-x r r Command: Copy rectangular region into register REGISTER. delete-rectangle C-x r d Command: Delete (don't save) text in rectangle with point and mark as corners. kill-rectangle C-x r k Command: Delete rectangle with corners at point and mark; save as last killed one. open-rectangle C-x r o Command: Blank out rectangle with corners at point and mark, shifting text right. string-rectangle C-x r t Command: Insert STRING on each line of the region-rectangle, shifting text right. yank-rectangle C-x r y Command: Yank the last killed rectangle with upper left corner at point. These, combined with the macro recording and playback functions, work pretty well. Emacs is in ftp://ftp.gnu.org/gnu/emacs/ ----------------------------------------------------- From: "Michael K. Gilson" ...There are various versions of emacs, some with more user-friendly buttons and menus, such as Xemacs. I have used it for years and like it a lot. It also works on other Unix systems, and there is even a version for Win32 systems. -------------------------------------------------- From: Peter Varnai Vi IMproved (VIM) can do the work for you, use Ctrl-V to select the coloumn, use x to delete, yank it to a buffer by "ay and then paste it by "ap. This editor should be on your linux by typing "vi" or can get it from www.vim.org ---------------------------------------------------- From: Rick Venable There are, of course, spreadsheet type packages available such as xspread and oleo under Linux. Another option is an editor named ce, based on the old Apollo DomainOS editor of the same name, which supports rectangular cut and paste. You can shift column alignments easily by inserting or deleting columns of spaces almost as easily as inserting/deleting lines of text. You can download the package (free for Linux) via ftp ftp.std.com [login as anonymous] cd /ftp/vendors/ETG Finally, some claim "emacs can do this easily", but I've always found emacs to be too cumbersome and cryptic for my tastes (YMMV). -------------------------------------------------------- From: Harry Johnson If you just need to copy, paste and delete columns of text, look into the kill-rectangle command within emacs. If you want a spreadsheet, I would recommend looking into StarOffice. It is a full office suite, Micro$oft compatible, runs under linux (as well as Windoze 98) and best of all is free! Check out http://www.stardivision.com if you are interested. ---------------------------------------------------------- From: Luigi Cavallo vim (vi linux) should have what you need. It can copy paste and delete not only by lines but also by columns. CTRL-v is the keystroke that enters you into columns editing. The "man vim" should help. ------------------------------------------------------------ From: "Marcio Cyrillo" If you don't mind using windows (blagh!), you can download a piece of code I developed: have a look at http://www.ifi.unicamp.br/gsonm/cyrillo and look for coledit. -------------------------------------------------------------- From: Pedro A M Vazquez The two most flexible tools to format/reformat input and output files used in computational chemistry are awk and perl. ----------------------------------------------------------------- From: Andrea Bernini In standard Linux distribution you can find joe. It is a console editor such as vi but more user-friendly, and it has rectangular block selection features, search man pages for "rectangular" and "define block". ----------------------------------------------------------- From: Dirk Dettmering try kwrite from the KDE project (should come with your favourite distribution in one of the kde-rpms, otherwise try www.kde.org). This is my own favourite lightwhight editor: small, fast and you don't have to remember tons of key combinations! You can mark columns with your mouse! ------------------------------------------------------------------- From: John McKelvey Boston Buisiness Computing has a Linux version of the DEC EDT+ editor that does column editing. [I have been using their products for about 15 years...] --------------------------------------------------------------------- From: "Wolf-Dietrich Ihlenfeldt" cut, paste, join. See man pages.-- ------------------------------------------------------------- ************************************************************** * Ricardo Grau Crespo * * Catalysis Department, Center for Petroleum Research. * * Washington # 169. Cerro, Havana, CUBA * ************************************************************** From chemistry-request@server.ccl.net Wed Dec 15 11:08:14 1999 Received: from acaix1.ucis.dal.ca (acaix1.UCIS.Dal.Ca [129.173.1.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA20809 for ; Wed, 15 Dec 1999 11:08:13 -0500 Received: from is.dal.ca (icct@IS.Dal.Ca [129.173.1.52]) by acaix1.ucis.dal.ca (8.9.0/8.9.0) with ESMTP id KAA30066; Wed, 15 Dec 1999 10:52:56 -0400 Received: from localhost (icct@localhost) by is.dal.ca (8.9.0/8.9.0) with SMTP id KAA85282; Wed, 15 Dec 1999 10:48:51 -0400 Date: Wed, 15 Dec 1999 10:48:51 -0400 (AST) From: ICCT 2000 To: icct@is.dal.ca Subject: 1st flyer announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Conference Announcement 16th IUPAC CONFERENCE ON CHEMICAL THERMODYNAMICS ICCT-2000 concurrent with the 55th Calorimetry Conference and the 10th Symposium on Thermodynamics of Nuclear Materials August 6-11, 2000 Halifax, Nova Scotia, Canada Abstract Deadline: April 14, 2000 http://is.dal.ca/~icct ________________________________________________________________ This is a major international conference covering all areas of thermodynamics, including: - connections between theory and experiment - thermodynamics of materials - nuclear materials - biological thermodynamics - thermodynamic standards - fluids and fluid mixtures - new approaches to thermodynamics education - all other areas of experimental and theoretical thermodynamics. ICCT-2000 will be held at Dalhousie University, in Halifax, Nova Scotia, Canada. This is a beautiful location, right on the Atlantic Ocean at the east coast of Canada. The Lobster Banquet is expected to be a popular event. There will be an accompanying persons' program. Accommodation will be available at hotels and in university dormitories. The conference will start with registration and a mixer late on Sunday, and will adjourn on Friday afternoon. Wednesday afternoon will be set aside for local scenic tours, included in the conference fee. The conference will include plenary lectures, parallel sessions on specific themes, posters, and an exhibit of thermodynamic equipment, publications and services. Between 400 and 600 participants are expected. Details concerning plenary lectures and invited speakers will be announced in the next email bulletin. All correspondence concerning ICCT-2000 will be carried out by email; there will be no mailed flyers for this conference. Although we have compiled an extensive email database, it is possible that we have missed potential participants, so we will appreciate it if you could forward this message to your colleagues. Further details concerning ICCT-2000 are given at the website, http://IS.DAL.CA/~ICCT Email bulletins will be sent out when substantial updates are made to the website, or when deadlines are approaching. We look forward to seeing you here next year. Professor Mary Anne White ICCT-2000, Conference Chair Department of Chemistry Dalhousie University Halifax, Nova Scotia B3H 4J3 Canada Tel: 902-494-3894 Fax: 902-494-3894 Email: Mary.Anne.White@DAL.CA ___________________________________________________________________ Confirmed Sponsors: - Abbott Laboratories - Atomic Energy Canada Ltd. - Brigham Young University, Department of Chemistry and Biochemistry - Calorimetry Sciences Corporation - Canadian Society for Chemistry - Dalhousie University - Diagnostic Chemicals - The Dow Chemical Company - IUPAC - Journal of Chemical Thermodynamics - 3M Canada - Materials Chemistry Division of the Canadian Society for Chemistry - National Institute of Standards and Technology - National Research Council of Canada - PerkinElmer Inc. - Pharmacia & Upjohn - Physical and Theoretical Division of the Canadian Society for Chemistry - Sepracor - Thermometric AB ___________________________________________________________________ A Note from IUPAC: IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat should be notified without delay by the applicant. ___________________________________________________________________ To remove your address from this mailing list, reply to this message with the word "Remove" and your email address in the subject line. We have attempted to remove all duplicate addresses, so we apologize anyone who receives more than one copy of this announcement. ___________________________________________________________________ Secretariat ICCT 2000 From chemistry-request@server.ccl.net Wed Dec 15 12:52:28 1999 Received: from theory.tc.cornell.edu (THEORY.TC.CORNELL.EDU [128.84.30.174]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA21558 for ; Wed, 15 Dec 1999 12:52:28 -0500 Received: from tc.cornell.edu (LIGAND.TC.CORNELL.EDU [128.84.20.182]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with ESMTP id LAA17992 for ; Wed, 15 Dec 1999 11:41:37 -0500 Sender: richard@tc.cornell.edu Message-ID: <3857C0BA.566B4FB8@tc.cornell.edu> Date: Wed, 15 Dec 1999 11:24:26 -0500 From: Richard Gillilan X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:Visualizing orbitals References: <3856730C.E18E4BE0@syr.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > I have been thinking about trying > Data Explorer-- I know a number of people who have used it for chemistry > applications and have been very happy with it. Also the price is right > (free). There is some history about AVS and Data Explorer-- one broke off from > the other-- they used to be part of the same product-- but I don't > recall the details. As far as I know, OpenDX (formerly IBM DX) and AVS were never the same product.Aside from the fact that visual programs look like flow charts in both cases, they are fundamentally different in every other aspect, especially at the lower level. The book "Data Visualization in Molecular Science", edited by Jack E. Bowie from Addison Wesley 1995 contains articles on DX (contributed by myself) an on AVS (by Joseph Leonard and others) and other programs. It is a bit outdated already, but gives a very good overview. AVS and DX are both predated, I believe, by a program called apE (1987) which no longer exists (D.S. Dyer IEEE CG&A 10 (4) 60-69 1990 ??). Richard Gillilan Cornell Theory Center From chemistry-request@server.ccl.net Wed Dec 15 19:24:19 1999 Received: from mrelay.inscc.utah.edu (mrelay.inscc.utah.edu [155.101.3.60]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA23715 for ; Wed, 15 Dec 1999 19:24:19 -0500 Received: from mail.inscc.utah.edu (mail.inscc.utah.edu [155.101.3.59]) by mrelay.inscc.utah.edu (8.9.2/8.9.2) with ESMTP id QAA04357; Wed, 15 Dec 1999 16:14:23 -0700 (MST) Received: from chpc.utah.edu (loki.chpc.utah.edu [155.101.16.46]) by mail.inscc.utah.edu with ESMTP id QAA12932; Wed, 15 Dec 1999 16:10:37 -0700 (MST) Sender: brian@chpc.utah.edu Message-ID: <38582092.952B0FAB@chpc.utah.edu> Date: Wed, 15 Dec 1999 16:13:22 -0700 From: "Brian D. Haymore" X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 To: eugene.leitl@lrz.uni-muenchen.de CC: CHEMISTRY@server.ccl.net Subject: Re: CCL:Gaussian98/Linda on Linux clusters ... References: <1999xxx12141955.NAA12701@us.networkcs.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit eugene.leitl@lrz.uni-muenchen.de wrote: > > From: Richard Walsh > > Greetings, > > What has been people's experience running G98 and Linda > in a Linux cluster environment? I am fairly sure that > this is a supported configuration. Ease of install, nature > of configuration, performance, maintenance, etc. are all > of interest. > > A summary of replies will be posted. > > Thanks, and a prosperous, bug-free 2000 to all, > > Richard Walsh > > #--------------------------------------------------- > # > # Richard Walsh > # Project Manager and Chemistry Applications Support, > # Customer Support Group, > # Network Computing Services, Inc. (NetworkCS) > # 1200 Washington Ave. So. > # Minneapolis, MN 55415 > # VOX: 612-337-3467 > # FAX: 612-337-3400 > # EMAIL: rbw@networkcs.com > # > #--------------------------------------------------- > # "What you can do, or dream you can, begin it; > # Boldness has genius, power, and magic in it." > # -Goethe > #--------------------------------------------------- > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > ------------------------------------------------------------------- > To unsubscribe send a message body containing "unsubscribe" > to beowulf-request@beowulf.org I have been running gaussian on linux for some time with spectacular performance, if you find the PII optimized blas and use the PGI compilers. I have not tried it yet with linda. We have, however, been doing parrallel runs on SMP linux boxes with great results as well. -- Brian D. Haymore University of Utah Center for High Performance Computing 155 South 1452 East RM 405 Salt Lake City, Ut 84112-0190 Email: brian@chpc.utah.edu - Phone: (801) 585-1755 - Fax: (801) 585-5366 From chemistry-request@server.ccl.net Thu Dec 16 00:18:31 1999 Received: from mon4.zeon.co.jp (firewall-user@mon4.zeon.co.jp [210.149.8.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA24839 for ; Thu, 16 Dec 1999 00:18:29 -0500 Received: by mon4.zeon.co.jp; id NAA22650; Thu, 16 Dec 1999 13:07:29 +0900 (JST) Received: from unknown(150.23.40.13) by mon4.zeon.co.jp via smap (V4.2) id xma022501; Thu, 16 Dec 99 13:06:38 +0900 Received: from zeon.co.jp (ned.lab.zeon.co.jp [150.23.1.38]) by usi3.zeon.co.jp (8.8.8/3.6W-usi3_04/21/98) with ESMTP id NAA19512 for ; Thu, 16 Dec 1999 13:06:38 +0900 (JST) Message-ID: <38586795.99131A6E@zeon.co.jp> Date: Thu, 16 Dec 1999 13:16:22 +0900 From: Kazuo Teraishi X-Mailer: Mozilla 4.04 [ja] (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: imide formation Content-Type: text/plain; charset=iso-2022-jp Content-Transfer-Encoding: 7bit Dear CCL subscribers, Has anybody calculated or happened to know the experimental value of the activation barrier for imide formation? -- From chemistry-request@server.ccl.net Thu Dec 16 14:45:48 1999 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA30160 for ; Thu, 16 Dec 1999 14:45:47 -0500 Received: from h178169 (h178169.nist.gov [129.6.178.169]) by email.nist.gov (8.9.3/8.9.3) with ESMTP id NAA16388; Thu, 16 Dec 1999 13:35:08 -0500 (EST) Message-Id: <4.2.0.58.19991216132401.00b94100@mailserver3.nist.gov> X-Sender: walts@mailserver3.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Thu, 16 Dec 1999 13:34:47 -0500 To: "chemistry@ccl.net" From: "Walter J. Stevens" Subject: Green Chemistry and Engineering Conference Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear CCLers, I would like to call your attention to the 4th Annual Green Chemistry and Engineering Conference to be held on June 27-29, 2000 at the National Academy of Sciences in Washington, D.C. You can find out more about the conference at http://www.acs.org/meetings/greenchem2000/. This year there will be a computational chemistry session. The total attendance is limited to 300, and there is some limited space for poster presentations. The deadline for abstract submission is January 28, 2000. Walt Stevens ------------------------------------------------ Dr. Walter J. Stevens , Deputy Chief Physical and Chemical Properties Division National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 e-mail: walter.stevens@nist.gov Phone: (301) 975-2483 FAX: (301) 869-4020 --------------------------------------------------- From chemistry-request@server.ccl.net Thu Dec 16 16:09:00 1999 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA30811 for ; Thu, 16 Dec 1999 16:09:00 -0500 Received: from wag.caltech.edu (octane2 [131.215.33.125]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id LAA191854 for ; Thu, 16 Dec 1999 11:57:50 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <3859443E.9802ED5E@wag.caltech.edu> Date: Thu, 16 Dec 1999 11:57:50 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Toy Tight Binding Programs Available for 2-atom Wurtzite/Diamond Structures Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I've written two toy tight binding programs for wurtzite or diamond structures with two atoms per unit cell. These are available for free, under the Gnu Public License, to anyone who wants them. I wrote these as an educational exercise, and hope that others will find them similarly useful. The first program is taken from W.A. Harrison's "Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond." Dover Publications, Inc., NY, 1989. The second is taken from D.J. Chadi and M.L. Cohen, "Tight Binding Calculations of the Valence Bands of Diamond and Zincblende Crystals." Phys. Stat. Sol. (b) 68, 405 (1975) (which is what Harrison based his code on). Both programs are written in Python. Both also assume that the LLNL numerical extension to Python are installed. I hope this isn't too much of a limitation for people. These programs can be downloaded from http://www.wag.caltech.edu/home/rpm/projects/wurtzite/ Please send corrections, new parameters, and any other questions to rpm@wag.caltech.edu. Rick -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Thu Dec 16 17:02:22 1999 Received: from canter-n-siegel.schrodinger.com (canter-n-siegel.schrodinger.com [192.156.98.248]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA31104 for ; Thu, 16 Dec 1999 17:02:21 -0500 Received: (from info@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id MAA26511 for chemistry@ccl.net; Thu, 16 Dec 1999 12:53:27 -0800 From: Schrodinger Info account Message-Id: <199912162053.MAA26511@canter-n-siegel.schrodinger.com> Subject: ANNC: pKa Prediction Workshop To: chemistry@ccl.net Date: Thu, 16 Dec 1999 12:53:26 -0800 (PST) X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Schrodinger is pleased to announce a one-day workshop on "pKa Prediction for Real-World Problems" on February 2, 2000, in Philadelphia, PA. Abstract Acidity and basicity have profound effects upon chemical and physical properties. In the drug discovery process, pKa estimation plays an important role in predicting absorption, distribution, metabolism, and excretion (ADME) properties of medicinal compounds. The first-principles based pKa Predictor in Jaguar was developed to provide accurate predictions of pKa while explicitly addressing conformational effects. It also handles multiple protonation states in a systematic fashion. The seminar will illustrate the synergy among four of Schrodinger's key software products: Maestro, MacroModel, Jaguar, and the pKa Predictor itself. The morning session will propose general computational strategies, explain how to generate conformers with MacroModel and to predict pKa with Jaguar. The afternoon session will feature real-world case studies illustrating step- by-step problem solving techniques for a range of intriguing problems. For more information, or to register, please see http://www.schrodinger.com. If you have any questions or comments, please contact Dr. Bill Glauser at Schrodinger [email: billg@schrodinger.com, phone: +1 610 869-0578].