From apa@pop.cc.adfa.oz.au Wed Sep 15 02:01:06 1993 Date: Tue, 14 Sep 1993 16:01:06 +1000 Message-Id: <199309140601.AA01201@sserve.cc.adfa.oz.au> To: chemistry@ccl.net From: apa@pop.cc.adfa.oz.au (Alan Arnold) Subject: N-methylformamide ab initio calcs? Fellow chem-netters: I have a student who wants to do some Gaussian calcs on N-methylformamide in order to estimate the dimerisation enthalpy. He assures me that a chem. abs search has come up almost blank, but I'd be very surprised if some quantum mechanic has not done some high-level geometry optimizations etc. on such a tempting little amide. We'd be very pleased to hear from anyone with some NMF ab initio or semi-empirical results to share or some recent pointers to the lit. Some solvation results in CDCl3 would make our day! ---- Alan Arnold | e-mail: apa@pop.cc.adfa.oz.au Chem. Department,University College | voice : +61 6 268 8080 Australian Defence Force Academy | fax : +61 6 268 8002 CANBERRA ACT 2601 Australia | From ole.swang@kjemi.uio.no Tue Sep 14 17:15:58 1993 Date: Tue, 14 Sep 1993 15:15:58 +0200 From: ole.swang@kjemi.uio.no Message-Id: <9309141315.AAkelvin05393@kelvin.uio.no> To: chemistry@ccl.net Subject: Arsenic basis Hello netters, Could anyone kindly mail me a reference for a double-zeta-valence or better basis set for As? Best regards, Ole Swang. From orgk2-a.sundin@macpost.lu.se Tue Sep 14 17:50:42 1993 Subject: Re: X and modems To: pseida@cc.brynmawr.edu, chemistry@ccl.net From: Anders.Sundin@orgk2.lth.se Date: Tue, 14 Sep 93 15:50:42 +0200 Message-Id: <930914.155042.571@macpost.lu.se> >Does anyone know of a way to have an X-windows session over a 9600 baud >modem from a Mac to a UNIX box of some variety? Any help would be greatly >appreciated. I'll summarize to the net if there is sufficient interest >(and I get any answers ;-)). > > Pamela Seida > Chemistry Department > Bryn Mawr College Yes it is possible to use X-windows on a Macintosh computer as a server and a UNIX computer as a client over a serial line. (Yes the Mac is a server, not a client...) However, you do need the proper hardware and software to do this. =================================== Computing center. Home. AppleTalk Remote Access server ARA client Macintosh with modem--------------Telephone line--------Macintosh with modem | LocalTalk net | | FastPath bridge------Ethernet-----UNIX computer ================================== Your Macintosh runs MacX (which includes MacTCP) and AppleTalk Remote Access client software. The computing center has Macintosh and modem set up as an AppleTalk Remote Access server. You also have to have a FastPath bridge (or equivalent) somewhere on the computing center network to properly encapsulate the IP traffic before it is passed over the ARA link. Set up MacTCP so it gets its IP address from the FastPath bridge. I just tried to use X-windows over an ARA link and it worked fine. xman updated its window in about 3 seconds over a 14400 baud ARA link. -Anders PS There are probably other ways to do this (eg SLIP). -- Anders Sundin e-mail: Anders.Sundin@orgk2.lth.se Organic Chemistry 2 ok2aps@selund.bitnet Lund University, P.O. Box 124 voice: +46 46 104130 S-22100 Lund, Sweden fax: +46 46 108209 From chp1aa@surrey.ac.uk Tue Sep 14 11:15:12 1993 From: Mr Andrew D Allen Message-Id: <9309141422.AA13198@central.surrey.ac.uk> Subject: Contact To: chemistry@ccl.net Date: Tue, 14 Sep 93 15:22:11 BST I have tried all the normal channels of enquiry and have had no success. Could Marci Karplus at Harvard please contact me. Andy (chp1aa@surrey.ac.uk) Sorry the misuse of bandwidth. From srheller@asrr.arsusda.gov Sat Sep 14 06:23:00 1993 Message-Id: <199309141425.AA09429@oscsunb.ccl.net> Date: 14 Sep 93 10:23:00 EDT From: "STEPHEN R. HELLER" Subject: Software from JCICS to Review To: "chemed-l" 14 September, 1993 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I now have some packages in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. If you want to review a particular package please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for over two years and it is working reasonably well. (For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e-mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within 1-3 days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 15 September, 1993 (Wednesday), as I am sure the software will be gone by then. I can be reached on INTERNET (SRHELLER@ASRR.ARSUSDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I will not consider your request. Steve Heller The packages I now have are: 1. Lotus 1-2-3 for Windows, Release 4. 2. CHEMiCALC for Windows. A database and calculation software tool. 3. An IBM PC based Liquid-equilibrium bibliographic database. 4. ChemNameStu, an IBM PC-based structure drawing program which converts IUPAC names to structures. 5. ChemSelect reaction database from Springer-Verlag for the IBM PC. You must have the MDL Chembase or equivalent program to use the database. 6. IUPACSearch, an IBM PC based database of all IUPAC recommendations over the past 30 years which have been published in the PAC journal. 7. SigmaPlot for Windows from Jandel Scientific. From HARPER_RICHARD_W@Lilly.com Tue Sep 14 04:20:23 1993 Date: Tue, 14 Sep 1993 09:20:23 -0500 (EST) From: HARPER_RICHARD_W@Lilly.com Subject: Natural conformation of proteins To: CHEMISTRY@ccl.net Message-Id: <01H2XM3J4UO20002GM@INET.D48.LILLY.COM> Proteins (most certainly catalytic proteins) must fold to the same conformation each time, which suggests the global minimum conformation as a good possibility. I really don't think nature would select a molecule that is not in a very preferred state. It seems to me that the best situation is a molecule that has a suite of low energy conformers clustered about the global minimum, all of which are catalytically active. Is that a way of suggesting a broad, flat energy well that is easy for the molecule to fall into? Entropy and enthalpy should both favor such a situation. Simplicity is best (Occum's Razor). -Thus speaketh the synthetic organic chemist (that took physical chemistry about twenty years ago) {:-). A Minireview of the problem appeared in a recent FEBS Letters (reference appended - NLM Medline format). Dick H. ************************************ * Richard W. Harper, Ph.D. * * Eli Lilly & Company * * Lilly Research Laboratories * * Lilly Corporate Center * * Indianapolis, IN 46285-0444 * ************************************ * (317) 276-5990 Voice * * (317) 276-5187 Fax * * EMail HARPER_RICHARD_W@lilly.com * * Compuserve 73277,1777 * ************************************ 1 AU - ABAGYAN RA TI - TOWARDS PROTEIN-FOLDING BY GLOBAL ENERGY OPTIMIZATION/ AB - Different components of the theoretical protein folding problem are evaluated critically. It is argued that: (i) as a rule, small- and medium-sized proteins are in the free energy minimum; (ii) long-living metastable states may either appear occasionally with growing protein size, or be selected by evolution for a specific function; (iii) functions discriminating against incorrect folds would fail if they were used directly in the global optimization, unless they approximate the true free energy accurately; (iv) surface and electrostatic free energies should be treated separately; (v) conformational entropy (of side chains in particular) should be taken into account; (vi) Monte Carlo procedures considering all free energy terms and combining global knowledge-based random moves with local optimization have the largest potential for success. KW - PROTEIN FOLDING KW - GLOBAL OPTIMIZATION KW - FREE ENERGY KW - ELECTROSTATICS KW - SOLVATION KW - ENTROPY KW - MULTIPLE-MINIMA PROBLEM KW - PANCREATIC TRYPSIN-INHIBITOR KW - MONTE-CARLO METHOD KW - MOLECULAR-DYNAMICS KW - ELECTROSTATIC INTERACTIONS KW - CONFORMATIONAL-ANALYSIS KW - COMPUTER-SIMULATION KW - MEAN FORCE KW - POLYPEPTIDES KW - MINIMIZATION SO - FEBS LETTERS 1993;0325( N1-2):00017-00022 LA - ENGLISH AD - EUROPEAN MOLEC BIOL LAB,MEYERHOFSTR 1/W-6900 HEIDELBERG//GERMANY/ From: HARPER RICHARD W (MCVAX0::WALTZ) To: VMS MAIL ADDRESSEE (IN::"CHEMISTRY@ccl.net") From pacahil@somnet.sandia.gov Tue Sep 14 05:05:08 1993 Date: Tue, 14 Sep 1993 11:05:08 -0600 From: Paul A Cahill Message-Id: <199309141705.AA14886@somnet.sandia.gov> To: CHEMISTRY@ccl.net Subject: Semiempirical calculations of reduction potentials? Does anyone have references or reviews of the utility, if any, of estimating reduction waves for organic compounds using semiempirical methods? I'm specifically looking at derivatives of fullerenes which show changes in reduction potentials vs. the starting C60 and C70 molecules. I will summarize to the net if there seems to be interest... Thanks... Paul Cahill Department 1811 Chemistry of Organic Materials Sandia National Laboratories pacahil@somnet.sandia.gov From scheiner@ibm10.biosym.com Tue Sep 14 04:38:02 1993 Date: Tue, 14 Sep 1993 11:38:02 -0700 From: scheiner@ibm10.biosym.com (Andy Scheiner) Message-Id: <9309141838.AA20536@ibm10.biosym.com> To: CHEMISTRY@ccl.net Subject: Re: Arsenic basis sets For valence double-zeta (14s10p5d)/[5s4p2d] and full double-zeta (14s11p5d)/[8s6p2d] basis sets for arsenic, see A. Schaefer, H. Horn, and R. Ahlrichs, "Fully optimized contracted Gaussian basis sets for atoms Li to Kr", J. Chem. Phys. vol 97, 2571-2577, 1992. ================================================================ Andrew C. Scheiner Phone: (619) 546-5346 Biosym Technologies, Inc. scheiner@biosym.com ================================================================ From bdo@MSI.COM Tue Sep 14 07:32:58 1993 Date: Tue, 14 Sep 93 14:32:58 PDT From: bdo@msi.com Message-Id: <9309142132.AA01845@sunny.MSI.COM> To: CHEMISTRY@ccl.net, balducci@phenyl.phr.utexas.edu Subject: DREIDING Force Field The Dreiding force field reference is DREIDING: A Generic Force Field for Molecular Simulations Stephen L. Mayo, Barry D. Olafson and William A. Goddard The Journal of Physical Chemistry, Vol. 94, 1990, p. 8897. We have implemented it in the BIOGRAF, POLYGRAF and CERIUS commercial software products developed at Molecular Simulations. I am not aware of any public domain implementations at this time. Barry Olafson _________________________________________________________________________ Barry Olafson bdo@pasadena.msi.com Molecular Simulations Pasadena, CA (818) 793-3600 From milfeld@hermes.chpc.utexas.edu Tue Sep 14 12:12:50 1993 From: milfeld@hermes.chpc.utexas.edu (Kent F. Milfeld) Message-Id: <9309142212.AA08570@hermes.chpc.utexas.edu> Subject: Southwest Theor.Chem.Conf. Nov 12-13 To: chemistry@ccl.net Date: Tue, 14 Sep 93 17:12:50 CDT ***************************************************** * * * Southwest Theoretical Chemistry Conference * * November 12 & 13, 1993 * * SwT * * \ * * C=C * * - Univ. of Texas System - * * Center for High Performance Computing * * * ***************************************************** SECOND ANNOUNCEMENT The annual Southwest Theoretical Chemistry Conference will be held at The University of Texas System Center for High Performance Computing (CHPC) on Friday and Saturday, November 12 and 13, 1993. We anticipate that the conference will last through Saturday morning or possibly early afternoon. All theoretical chemists are invited to participate. PROGRAM Friday and Saturday will consist of lectures and poster sessions. Lecture presentations will be 20-25 minutes in length, followed by 5-minute discussions. As usual, postdoctoral associates and graduate students are encouraged to present new and exciting research as well. The space to display posters will be 4'h x 8'w tack boards. Push pins will be provided for mounting. Please bring any other special materials you may need. The invited speaker is Professor Keiji Morokuma of Emory University. ABSTRACTS Lecture and poster abstracts must be received no later than October 27. Include the title, author's name and organization, and the abstract on a single page. Mail abstract text to "swtcc@chpc.utexas.edu" (e-mail -- preferred); or US mail to CHPC's address below; or fax it to 512-471-2445. E-mailed text will be imported into Microsoft Word and reformatted for the proceedings booklet. If you have equations or graphics in your abstract, please send a hard copy and e-mail the text. REGISTRATION AND ACTIVITY DETAILS The registration fee is $22.00 US and includes a reception on Thursday night, breaks, and dinner. The registration fee must be received by October 27, 1993. Thursday (5:30 pm - 7:30 pm) there will be a reception at CHPC in the Balcones Research Center (BRC). If you are interested in graphics, CHPC's visualization group will demonstrate and explain the steps, processes, and equipment used to animate scientific information. Staff will provide tours of CHPC during this time. Friday (6:15 pm) a chartered bus will transport you to the County Line On The Lake, a local bar-b-que restaurant, for an all-you-can-eat feast. HOTEL We have blocked rooms at the Holiday Inn Northwest Plaza, (512-343-0888). The room rate is $59 per night and will be held until October 22, 1993. You must make reservations directly with the hotel. Be sure to mention "UT - CHPC" when making your reservation or you will be charged a higher rate. If you plan to arrive after 6:00 pm, you will need to guarantee the first night lodging by credit card or advance deposit. Dr. Kent Milfeld, SwTCC Host UT System - CHPC Attn: Joyce Kokes (Registration) Attn: SwTCC Attn: Dr. Kent Milfeld (Abstracts) Balcones Research Center swtcc@chpc.utexas.edu 10100 Burnet Rd., CMS 1.154 (800) 262-2472 phone Austin TX 78758-4497 (512) 471-2445 fax cut here for registration form ============================================================================== SwT Southwest Theoretical Chemistry Conference \ November 12-13, 1993 C=C REGISTRATION FORM Mail, E-Mail or Fax Registration to: UT System - CHPC, Attn: SwTCC Balcones Research Center Please TYPE 10100 Burnet Rd., CMS 1.154, or PRINT Austin, TX 78758-4497 FAX (512) 471-2445 E-mail swtcc@chpc.utexas.edu For Information, call (800) 262-2472 Name (as it will appear on badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ US Mailing Address: UT Austin ONLY: Campus Address ____________________________________ _________________________ ____________________________________ _________________________ ____________________________________ Campus Mail Code ____________ ____________________________________ City _____________________ State ________ Zip Code ______________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ ____ Check here if you DO NOT want your name/address listed in the proceedings. ____ Check here for oral presentation. ____ Check here for poster presentation. Abstracts must be received no later than October 27, 1993. Title of POSTER or LECTURE (if available): _________________________________________________________________ -----------------------------ACTIVITY ATTENDANCE----------------------------- I WILL ATTEND THE FOLLOWING Please check appropriate response Reception, Thursday 5:30 pm - 7:30 pm _____YES _____NO Dinner, Friday evening _____YES _____NO Do you require transportation on Friday? _____YES _____NO Transportation to dinner is assigned on a first-come first-serve basis. Carpooling will be arranged at the conference if we cannot assign you a seat. -----------------------------PAYMENT INFORMATION----------------------------- **Registration - $22 on or before October 27, 1993 _____ Check enclosed (Make payable to UT SYSTEM - CHPC). _____ Check is in the mail. _____ IDT Information: (FOR UT AUSTIN ONLY) University Account Number _________________ University Account Title __________________ ___________________________________________ Authorized Signature Date ___________________________________________ (Please Print Name Here) A separate registration form must be completed for each conference attendee. Maps and other information will be sent to registrants. This registration form is available from anonymous ftp: "ftp" to ftp.chpc.utexas.edu; use "anonymous" and your e-mail address for the account name and password, respectively; then "cd" to pub/swtcc and "get" regis. From CTARG@Levels.UniSA.Edu.Au Wed Sep 15 18:32:51 1993 Date: Wed, 15 Sep 1993 09:02:51 +0930 From: CTARG@Levels.UniSA.Edu.Au Subject: HyperChem To: chemistry@ccl.net Message-Id: <01H2YZV0RL6Q94E8C6@Levels.UniSA.Edu.Au> Dear all, 15/9/93 Does anybody have any references about HyperChem? I am looking at some work done by somebody else but can't really assess its validity as I know nothing about the program. Thanks Andy. From dave@carbon.chem.csiro.au Wed Sep 15 04:40:29 1993 Message-Id: <199309142339.AA15092@shark.mel.dit.csiro.au> Date: Wed, 15 Sep 93 09:40:29 EST From: (Dr.) Dave Winkler Subject: Re: X and modems To: chemistry@ccl.net I believe you simply have to implement SLIP (serial line internet protocol) on your Iris and use SLIP on your Mac. I don't know how bad the performance would be but would like to find out as I want to do this too. Does anyone know whether Mac-X supports a SLIP connection? 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"