From D.Winkler@chem.csiro.au Wed Jun 14 01:04:57 1995 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.10/930601.1506) id AAA10318; Wed, 14 Jun 1995 00:54:22 -0400 Received: from [138.194.40.148] (mac-40148.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA17968 (5.67b/IDA-1.5 for chemistry@ccl.net); Wed, 14 Jun 1995 14:28:39 +1000 X-Sender: win097@auric.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 14 Jun 1995 14:30:54 +1000 To: anchodd@tasman.cc.utas.edu.au, chminf-l@iubvm.ucs.indiana.edu, aschin-list@nuscc.nus.sg, chemistry@ccl.net From: D.Winkler@chem.csiro.au (Dr. Dave Winkler) Subject: International Molecular Design meeting in Australia Aug 1995 Here is updated information. Please excuse any multiple listings. If intention to register are received within the next week, late fees will be waived. M O L E C U L A R D E S I G N D O W N U N D E R AUGUST 27 - SEPTEMBER 1 1995 CAIRNS INTERNATIONAL HOTEL, CAIRNS, NORTH QUEENSLAND, AUSTRALIA This meeting is the 14th Annual Conference of the Molecular Graphics and Modelling Society (MGMS) presented in 1995 in conjunction with the 12th Conference of the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI). Note that the venue has changed >from the earlier posting due to a larger than anticipate response. SCIENTIFIC PROGRAM ------------------ The program consists of sessions covering five technology areas and five target areas: Chemical Similarity and Biological Diversity --------------------------------------------- Keynote Speaker: Dr. Jeffery Blaney, Chiron Corporation, USA Macromolecular Assemblies: the Supermodels of Molecular Design -------------------------------------------------------------- Keynote speaker: Dr. Phoebe Stewart, UCLA, USA Neural Nets and Fuzzy Sets -------------------------- Keynote speakers: Dr. David Livingston, Consultant, UK Dr. Gerry Maggiora, Upjohn Pharmaceuticals, USA Molecular Recognition --------------------- Keynote speakers: Dr. Barry Honig, Columbia University, USA Dr. Regine Bohacek, Ciba-Geigy, USA Molecular Dynamics: Deciphering the Data ----------------------------------------- Keynote Speaker: Dr. David Osguthorpe, University of Bath, UK Harnessing the Potential of Natural Products -------------------------------------------- Keynote speaker: Dr. Joe Baker, Australian Institute of Marine Science, Australia The Future of Peptidomimetics ----------------------------- Keynote speaker: Prof. Garland Marshall, Washington University, USA Glycoproteins and Glycobiology- New Wave Pharmaceuticals -------------------------------------------------------- Keynote Speaker: Dr. Peter Colman, Biomolecular Research Institute, Australia Focus on Australian Biomolecular Design and Development- Medicinal Targets -------------------------------------------------------------------------- Keynote Speaker: Prof. Graham Johnston, University of Sydney, Australia Focus on Australian Biomolecular Design and Development- Agricultural Targets ----------------------------------------------------------------------------- Keynote Speaker: Dr. George Holan, CSIRO Division of Chemicals and Polymers Australia CONFERENCE PROGRAM All sessions and functions will be held at the Cairns International Hotel beginning with the Welcoming Cocktail Party on Sunday evening and concluding Friday lunchtime. A Cruise to the Great Barrier Reef has been organized on Wednesday to be followed by a barbeque dinner in the evening. The Conference Dinner will be held on Thursday evening. The conference program includes oral and poster sessions. Oral papers will be presented in plenary sessions during the day. The Organizing Committee will select abstracts for oral presentation from the abstracts submitted with the registration form. Poster presentations are a major component of the scientific program with poster sessions on Monday, Tuesday and Wednesday evenings. INSTRUCTIONS FOR PREPARATION OF ABSTRACTS AND POSTERS Abstracts must be prepared for all presentations, both oral and poster. The original must reach the Conference Secretariat by May 15 for inclusion in the book of Abstracts that will be provided at the meeting. Two (2) camera-ready hard copies of the abstract should also be provided in the following style: - printed on one side of A4 bond white paper - 12pt Helvetica - 3cm margin on all sides - title in upper case - author(s) (full name) with presenting author indicated by * - the addresses of the authors - a single blank line should follow after the title, the authors' list and authors' addresses - full abstract in single spaced text All abstracts for oral presentation will be refereed. Successful presenters will be notified by June 15. Abstracts received after the May 15 deadline will not be considered. ADVICE TO SPEAKERS Audiovisual facilities will include dual standard 35mm slide projection, video and computer projection, overhead transparency projections and white boards. Speakers with other needs should contact the Conference Secretariat as soon as possible. POSTERS Posters will be presented on vertical, velcro-compatible panels 1 metre wide by 2.4 metres high. Posters may be viewed during the day but presenters will attend their poster during the assigned poster sessions on Monday, Tuesday and Wednesday evenings. REGISTRATION A registration form follows. Please complete the form and return along with your abstract and appropriate payment to the Conference Secretariat by May 15. Full registration entitles participants to the book of Abstracts, attendance at all sessions including the Sunday Welcoming Cocktail Party. The Wednesday evening BBQ and all morning and afternoon teas are also included. There are no single day registrations. Registration Fees (all prices are in Australian dollars: $1 = US$0.75) ----------------- Members (MGMS and RACI) $440 Non-members $520 Students $220 Late fee after May 15 $80 Conference dinner (Thursday) $50 Students are advised that they must complete the student section of the registration form to qualify for student rate. No registration fee will be charged for accompanying persons. STUDENT BURSARIES The MGMS provides financial assistance to students. Plese contact Dr. Mike Hann, Glaxo Research and Development (mmh1203@ggr.co.uk) before March 30 for details. The RACI is providing assistance for Australian students which includes free accomodation in Cairns and, if funds are available, some assistance with travel costs. For further details contact Prof. Peter Andrews, Centre for Drug Design and Development, University of Queensland (p.andrews@mailbox.uq.oz.au). CONFERENCE VENUE AND ACCOMODATION INFORMATION Sessions will be held in the Grand Ballroon of the Cairns International Hotel and poster sessions will be in the exhibition area and foyer outside exhibition area. A limited amount of accomodation has been reserved at this 5-star hotel for the conference. Check in is from 3pm. Cost: $175 per room, per night (max 2 adults/room) Block bookings have also been made at 4 other Cairns hotels: Reef Plaza: $115 per night, per room (4 min walk to conference venue) Rainbow palms: $115 per night, per room (20 min walk to conference venue) Rainbow Inn: $115 per night, per room (20 min walk to conference venue) Uptop Downunder: $45 per night, per room (max 4 adults/room) (10 min walk to conference venue) The above accomodation prices are room only. Delegates will allocated their choice of room on a first come first served basis. This is the peak season in Cairns and there are extremely heavy demands on accomodation in the city. Delegates are requested to pay a deposit by May 15 to secure accomodation. The above rates are only for conference attendees and their partners and are only available if booked through the registration form. TIMETABLE OF DEADLINES Student bursary applications 30 March Last day for early registration 15 May Submission of abstracts 15 May Last day for cancellations 30 July Opening of conference 27 August ADVICE FOR VISITORS Average temperature in North Queensland in late August is 21 C. Dress is usually light and casual. Hats, sunglasses and 15+ sunscreen are strongly recommended for protection from the sun. A valid passport with visa is required for entry into Australia by all visitors except New Zealanders. A variety of tours are available for accompanying persons. The official language of the conference is English. ---------------------------------------------------------------------------- R E G I S T R A T I O N F O R M 1. DELEGATE NAME AND ADDRESS DETAILS Name ____________________________________________________________________ Surname Title First name Position _________________________________________________________________ Organization ______________________________________________________________ Postal Address ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ State/province Postcode Country Telephone Work __________________________ Home ________________________ Fax __________________________ Email ________________________ Indicate membership MGMS ____ RACI ____ Preferred name for badge ______________________ Surname: __________________ Name of accompanying person (if badge required) ____________________________ Special dietary requirements ________________________________________________ 2. ACCOMODATION REQUIRED __ YES __ NO Please indicate your choice of hotel and room type Cairns Internat Hotel __ Reef Plaza __ Reef Inn __ Uptop Downunder __ $175/room/night $115/room/night $115/room/night $45/room/night Max 2 adults/room except Uptop Downunder which is 4/room Room type SINGLE __ TWIN SHARE __ DOUBLE __ 4 SHARE __ Sharing with (if applicable) ________________________________________________ Arrival date _______ Aug 1995 Estimated arrival time ______________ Number of nights accomodation required _______ Estimated departure date _____ NOTE: Rooms will not be held after 6pm on arrival date unless hotel advised 3. ABSTRACTS I wish to submit and abstract __ YES __ NO I would be prepared to make an oral presentation if selected __ YES __ NO Abstracts for all presentations should be submitted with this registration form 4. DELEGATE REGISTRATION Registration After 15 May MGMS/RACI Members $440 $520 $ ___________ Non-members $520 $600 $ ___________ Students $220 $300 $ ___________ Accomodation deposit (rate for 1 night) $ ___________ Conference dinner (31 August) _____ tickets @ $50 $ ___________ Reef Cruise (30 August) _____ tickets @ $110 $ ___________ (I am/am not interested in an introductory dive/certified dive) Extra tickets for accompanying persons only (free for registrants) Welcoming cocktail party (27 August) ____ tickets @ $25 $ ___________ Tropical BBQ (30 August) ____ tickets @ $25 $ ___________ TOTAL PAYMENT ENCLOSED $ ___________ Please note that registrants after 15 May may not be supplied with satchels and abstract books Payment to be made in Australian dollars by cheque or money order drawn on an Australian bank, PAYABLE TO: "Molecular Design Down Under Conference" and mailed to arrive at the following address by 15 May 1995 Molecular Design Down Under Conference Phone +61 7 369 7866 c/o Organizers Australia Fax +61 7 367 1471 PO Box 1237 MILTON QLD AUSTRALIA 4064 Send email via Ruth Drinkwater, Centre for Drug Design and Development, University of Queensland (R.Drinkwater@mailbox.uq.oz.au) 5. STUDENT REGISTRATION I certify I am currently enrolled as a full-time student at ___________________ _______________________________ for a _________________________ degree course. Signature ________________________ Supervisor's information Name ___________________________________________________ Address ___________________________________________________ ___________________________________________________ Phone _____________________________ Fax ___________________________ Email _____________________________ Supervisor's signature ______________________ The student accomodation to be provided by the RACI will be at "Uptop Downunder" ------------------------------------------------------------------------------- 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 CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au From s212647@student.uq.edu.au Wed Jun 14 05:05:01 1995 Received: from student.uq.edu.au for s212647@student.uq.edu.au by www.ccl.net (8.6.10/930601.1506) id EAA12149; Wed, 14 Jun 1995 04:57:14 -0400 Received: from student.uq.edu.au (s212647@localhost [127.0.0.1]) by student.uq.edu.au (8.6.12/8.6.10) with SMTP id SAA08246 for ; Wed, 14 Jun 1995 18:57:11 +1000 Date: Wed, 14 Jun 1995 18:57:04 +1000 (GMT+1000) From: Alex Pudmenzky To: chemistry@ccl.net Subject: Software Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anybody know if there is any software on the market (doesn't matter for what machine) that simulates chemical reactions on molecular level? Please reply to my email address since I am not a member of this mail group. Thanks, Alex postgrad student From wilfried@algc1.vub.ac.be Wed Jun 14 06:05:01 1995 Received: from rc4.vub.ac.be for wilfried@algc1.vub.ac.be by www.ccl.net (8.6.10/930601.1506) id GAA12707; Wed, 14 Jun 1995 06:00:12 -0400 Received: from algc1.vub.ac.be (algc1.vub.ac.be [134.184.36.11]) by rc4.vub.ac.be (8.6.10/3.4.2.ap (rc4)) id MAA03726; Wed, 14 Jun 1995 12:02:21 +0200 Received: by algc1.vub.ac.be (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id LAA02498; Wed, 14 Jun 1995 11:58:11 +0200 From: "Wilfried Langenaeker" Message-Id: <9506141158.ZM2496@algc1.vub.ac.be> Date: Wed, 14 Jun 1995 11:58:10 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net Subject: DGauss and point charges Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all, We are currently using the program Dgauss with Unichem. We would like to know if it is possible to run a calculation with a background charge distribution. This includes the input of the coordinates and magnitude of point-charges. sincerely W. Langenaeker Free University Brussels From WSMITH@msnet.mathstat.uoguelph.ca Wed Jun 14 09:20:06 1995 Received: from ccshst06.cs.uoguelph.ca for WSMITH@msnet.mathstat.uoguelph.ca by www.ccl.net (8.6.10/930601.1506) id JAA14980; Wed, 14 Jun 1995 09:09:38 -0400 From: Received: from msnet.nw.uoguelph.ca (msnet.mathstat.uoguelph.ca) by ccshst06.cs.uoguelph.ca with ESMTP (1.37.109.16/16.2) id AA286075314; Wed, 14 Jun 1995 09:08:35 -0400 Received: from MSNET/MAILQ by msnet.nw.uoguelph.ca (Mercury 1.21); 14 Jun 95 09:10:49 GMT-5 Received: from MAILQ by MSNET (Mercury 1.21); 14 Jun 95 09:10:31 GMT-5 Organization: Dept. of Math & Stats. To: Alex Pudmenzky Date: Wed, 14 Jun 1995 09:10:27 EDT Subject: Re: CCL:Software Cc: chemistry@ccl.net X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail v3.1 (R1a) Message-Id: <107786B7C@msnet.nw.uoguelph.ca> Hello, >From: Alex Pudmenzky >To: chemistry@ccl.net >Subject: CCL:Software >Does anybody know if there is any software on the market (doesn't matter >for what machine) that simulates chemical reactions on molecular level? > I don't know of any software, but you have to define carefully what you mean. Do you mean a couple of molecules at a time, or the "real world" - i.e high densities, non-ideal behaviour? If you're interested in the latter, I doubt there exists anything (but I'd be pleased to hear of any). You might be interested in my paper "The reaction ensemble method for the computer simulation of chemical and phase equilibria. I. Theory and examples", in J. Chem. Phys., 100, 3019 (1994). This addresses the "real world" problem at the molecular level, at least as far as equilibrium situtations are concerned. As far as I'm aware, this is the only existing work on the subject (but again, I'd be pleased to hear of anything I'm unaware of). Best Regards, W. R. Smith Professor Dept. of Mathematics and Statistics and School of Engineering University of Guelph FAX: 519-837-0221 Guelph, Ontario Tel: 519-824-4120, ext. 3038 CANADA N1G 2W1 From jgryko@faculty.ceu.edu Wed Jun 14 10:05:07 1995 Received: from nx.ceu.edu for jgryko@faculty.ceu.edu by www.ccl.net (8.6.10/930601.1506) id JAA15856; Wed, 14 Jun 1995 09:50:41 -0400 Received: from ac.ceu.edu (faculty.ceu.edu [144.39.100.2]) by nx.ceu.edu (8.6.11/8.6.9) with SMTP id HAA31606 for ; Wed, 14 Jun 1995 07:12:42 -0600 Received: by ac.ceu.edu with NT SMTP Gateway ver 31 id <2FDEE92E@ac.ceu.edu>; Wed, 14 Jun 95 07:50:38 M From: Jan Gryko To: chemlist Subject: Summary of Space Groups Date: Tue, 13 Jun 95 19:14:00 M Message-ID: <2FDEE92E@ac.ceu.edu> Encoding: 3 TEXT, 115 TEXT X-Mailer: Microsoft Mail V3.0 X-MS-Attachment: SUMM.TXT 5150 06-13-1995 18:11 [[ SUMM.TXT : 4665 in SUMM.TXT ]] Summary of SPACE GROUPS or How get atom coordinates in the unit cell from crystallographic data ---------------------------------------------- From: RLINCK@smith.smith.edu The crystal builder module in Cerius does what you want. Bob ---------------------------------------------- From: MARTIN@cmda.abbott.com Cele Abad and TJ ODonnell have written such a program, TABLES, that also will display several repeats of the crystals...not display, calculate the coordinates of. If you want more information contact: Abad@abbott.com Odonnell@abbott.com If these fail: cele.abad@abbott.com cele.abadzapatero.abbott.com tj.odonnell@abbott.com The second cele address should be cele.abadzapatero@abbott.com @@@@@@@@@@@ Yvonne Martin, Senior Project Leader @ Computer Assisted Molecular Design Project @@@@@@@@ @ D-47E, AP10 2fl @ @ Abbott Laboratories @ @ 100 Abbott Park Road @@@@@@@@@@ Abbott Park, IL 60064-3500 Phone: 708 937-5362 FAX: 708 937-2625 ----------------------------------------------------------- From: "Leslie Glasser" The program Space Groups for Windows provides generated atom coordinates from an asymmetric unit. It is available from Atomic Softek, 604-201 Jackson St W., Hamilton, Ont., Canada, L8P 1M2 Tel 905-528-4506 FAX: 905-528-9084 Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa Home Pages: University http://sunsite.wits.ac.za Chemistry http://www.chem.wits.ac.za ----------------------------------------------------------- From: cbas25 The program INTERCHEM which is available from QCPE includes an option to derive all the atom coordinates for a unit cell (or nests of unit cells). The program allows you to display the results in the usual 3D on SGI machines. If you just want the method for doing it then it would be possible to abstract the relevant portions from the source code. There are two implimentations of the method in the program, which take as input either the coordinates in the form of the Cambridge Crystallographic Database "XR" file or the CCD "FDAT" file. In the former case the program uses built-in data on the spacegroups. The "FDAT" file actually includes the data for the replicating matrices itself. This tends to be more reliable, since sometimes there is ambiguity in matching up the data in the "XR" files with published tables. Incidentally, it was only when I came to program this stuff that I became aware of the fact that the most symmetrical space groups involve the most problems. To get a nest of 3 x 3 x 3 (i.e.27) unit cells of the sodium chloride crystal requires the generation of many thousands of atom positions, and then the elimination of the identities. There are probably easier ways of doing this, but not being a crystallographer, I tended to use a "brute force" method. Yours sincerely Peter Bladon ----------------------------------------------------------- From: "AtomicSoftek@wchat.on.ca" The Crystal Builder of our product, Space Groups for Windows, will answer the question you posted through CCL. Space Groups for Windows also have other capabilities, such as to show the position and symmetry distributions of all the space groups by both tables and 3-D graphics. The program is designed for scientists and educators to obtain the information of space groups and quickly build crystals. If you would like to have more information about our product, please contact me. Anne J. Tao ------------------------------------------------------------------------------ Return-Path: I have the old Oak Ridge crystallographic programs in Fortran called ORFEE and ORTEP. Both do much more than you want, but have these functions built in. One just inputs the xyz coordinates from the crystal paper, and the unit cell parameters. Then from the International Tables one selects the tranformation information. The program generates the transformed coordinates. I own several commercial programs that cost a great deal of money but are big dissappointments. The have the transformation information built in, but don't allow any modifications. Therefore one gets a fancy picture of the molecule, but so what. Suppose one wants to add molecules that are not in the unit cell. Sometimes hydrogen bonding is to neighbors not in the unit cell. What I like about the Oak Ridge programs is that this dooesn't matter. One can just invent new unit cell transformations. Regards, Dave Close.  From dcav@loriot.lsmc.u-bordeaux.fr Wed Jun 14 10:35:12 1995 Received: from loriot.lsmc.u-bordeaux.fr for dcav@loriot.lsmc.u-bordeaux.fr by www.ccl.net (8.6.10/930601.1506) id KAA16747; Wed, 14 Jun 1995 10:29:49 -0400 Received: by loriot.lsmc.u-bordeaux.fr (AIX 3.2/UCB 5.64/4.03) id AA17807; Wed, 14 Jun 1995 16:32:22 +0200 Date: Wed, 14 Jun 1995 16:32:22 +0200 From: dcav@loriot.lsmc.u-bordeaux.fr (Dominique Cavagnat) Message-Id: <9506141432.AA17807@loriot.lsmc.u-bordeaux.fr> To: chemistry@ccl.net Subject: Ab-initio Force Constants Dear CCLers, Ab-initio frequency calculations give the force constants in cartesian (units: hartree/bohr) and internal coordinates (in atomic units). Does somebody know the factors to convert them in mdynes/angstroms? Thank you for your answers Christine Lapouge ______________________________| Christine LAPOUGE | | Laboratoire de Spectroscopie | Moleculaire et Cristalline | | Talence | FRANCE | | E-mail: dcav@loriot.lsmc. | u-bordeaux.fr | ______________________________| From sanja@indigo.irb.hr Wed Jun 14 11:05:06 1995 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.10/930601.1506) id KAA17441; Wed, 14 Jun 1995 10:55:40 -0400 Received: by indigo.irb.hr (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@ccl.net id QAA01308; Wed, 14 Jun 1995 16:57:42 -0700 From: "sanja" Message-Id: <9506141657.ZM1306@indigo.irb.hr> Date: Wed, 14 Jun 1995 16:57:25 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@ccl.net Subject: NBO analysis Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hy, I would like to learn more about the limits in the application of Natural Bond Orbital method in studing inter- or intramolecular interactions. I know, lot of work has been done on the hydrogen bonded complexes and in studing anomeric effects, but is it reasonable to use this method to analyse interactions that are, for instance, 10 times stronger than that. For example, in review paper, written by A.E.Reed et.al. (Chem. Rew. (1988)917) is an example of Al4...CO complex which have large total charge transfer energy (cca. 170 kcal/mol). Authors comment that significant amount of nonadditivity in charge transfer energies is observed, due to the strong perturbation on the system, but they didn't discussed the reliability of such analysis. Any comment or reference on this subject is wellcome (sorry if the question is trivial). I will summarise to the net. Thanx Sanja -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Sanja Sekusak e-mail: sanja@indigo.irb.hr Rudjer Boskovic Institute phone: (385-1) 46 10 89 HR-41001 Zagreb, CROATIA fax: (385-1) 27 26 48 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From panigrah@mcs.anl.gov Wed Jun 14 11:21:22 1995 Received: from antares.mcs.anl.gov for panigrah@mcs.anl.gov by www.ccl.net (8.6.10/930601.1506) id LAA18063; Wed, 14 Jun 1995 11:18:23 -0400 Received: from clyde.mcs.anl.gov (clyde.mcs.anl.gov [140.221.11.2]) by antares.mcs.anl.gov (8.6.10/8.6.10) with ESMTP id KAA20479 for ; Wed, 14 Jun 1995 10:18:22 -0500 From: "Surya N. Panigrahy" Date: Wed, 14 Jun 1995 10:18:21 -0500 Message-Id: <199506141518.KAA24230@clyde.mcs.anl.gov> To: chemistry@ccl.net Subject: CCL: Heat of formation for nicotinamides Dear Netters, I will appreciate if some one can give me the reference for the heat of formation (at 298.14 K) of nicotinamide, protonated nicotinamide and 1,4-dihydronicotinamide. Please send your replies directly to me. I will summerize them to the net. Thanks. -surya Panigrahy panigrah@mcs.anl.gov Bldg 202/A345 Argonne National Lab Argonne, IL-60439. From paulk@worf.procept.com Wed Jun 14 13:15:01 1995 Received: from nic.near.net for paulk@worf.procept.com by www.ccl.net (8.6.10/930601.1506) id NAA02180; Wed, 14 Jun 1995 13:09:33 -0400 Received: from iris.procept.com by nic.near.net id aa07751; 14 Jun 95 13:09 EDT Received: from worf.procept.com by iris.procept.com via ESMTP (940816.SGI.8.6.9/930416.SGI) for <@iris.procept.com:chemistry@ccl.net> id NAA13900; Wed, 14 Jun 1995 13:19:06 -0700 Received: by worf.procept.com (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id NAA06796; Wed, 14 Jun 1995 13:19:06 -0700 Date: Wed, 14 Jun 1995 13:19:06 -0700 From: Paul Kowalczyk Message-Id: <199506142019.NAA06796@worf.procept.com> To: chemistry@ccl.net Subject: 3D-to-2D.Projections Greetings, I'm hoping that someone may be able to help me with a 'mapping' problem. I have a set of (x,y,z) coordinate data that I would like to project onto a 2-dimensional map - e.g. a Mercator projection, a Mollweide projection or a cylindrical equal-area projection. Would anyone have, or know of sites that have, programs/algorithms for any or all of these projections (or other 3-dimensional -> 2-dimensional projections)? I'll summarize responses. Thanks in advance for taking the time... Regards, Paul J. Kowalczyk Principal Investigator Procept, Inc. 840 Memorial Drive Cambridge, MA 02139 TEL: 617.491.1100 (ext. 3254) FAX: 617.491.5310 E-MAIL: paulk@iris.procept.com From lrbu00@xd88.kodak.com Wed Jun 14 16:59:57 1995 Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by www.ccl.net (8.6.10/930601.1506) id QAA06912; Wed, 14 Jun 1995 16:47:02 -0400 From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA12953 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Wed, 14 Jun 1995 16:46:12 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.kodak.com:chemistry@ccl.net id AA07123; Wed, 14 Jun 95 16:46:30 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA12128; Wed, 14 Jun 1995 16:32:31 -0400 Date: Wed, 14 Jun 1995 16:32:31 -0400 Message-Id: <9506141632.ZM15966@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: Comp Chem Chicago ACS Aug 20-24 Cc: McKelvey@kodakr.kodak.com Mime-Version: 1.0 Encoding: 2 TEXT BOUNDARY, 15 MESSAGE, 2 TEXT BOUNDARY, 118 MESSAGE, 3 TEXT BOUNDARY Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19506141632.ZM15966.kodak.com" -- --PART-BOUNDARY=.19506141632.ZM15966.kodak.com Encoding: 12 TEXT Content-Type: text/plain; charset=us-ascii This is the final schedule for the symposium: -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- --PART-BOUNDARY=.19506141632.ZM15966.kodak.com Encoding: 113 text X-Zm-Content-Name: agenda2a.txt Content-Description: plain text Content-Type: text/plain ; charset=us-ascii New Parameterisations in Semi-Empirical Methods Fall ACS Meeting, Chicago August 22/23, 1995 Sponsored by American Chemical Society Biosym Technologies Ciba Pharmaceuticals / Ciba-Geigy Eastman Kodak Company Hardened Materials Division, WPAFB Merck and Company Sandoz Pharmaceuticals Corporation Tuesday, 22 August 1:40 Introductory Remarks J. McKelvey, Chair Research Labs, Eastman Kodak Company, Rochester, N.Y. 14650-2216 1:45 "Semi-Empirical Methods: An Overview" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 2:10 "Developing A Semiempirical Method" J. J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle Colorado Springs, CO 80921-2512 2:50 "Semi-Empirical Models for Transition Metals" W. J. Hehre Chemistry Dept., University of Ca., Irvine, Irvine, CA 92717; Wavefunction, Inc, 18401 Von Karman Ave, Suite 370, Irvine, CA 92715 3:30 Coffee 3:45 "Semi-Empirical Calculations of f Electron Systems" Michael C. Zerner, Quantum Theory Project, Williamson Hall, University of Florida, Gainesville, FL 32611 4:30 "Use of Semi-Empirical Methods in Direct Dynamics Calculations" Donald Truhlar, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 Wednesday, 23 August 9:00 "Building a Bridge Between Ab Initio and Semiempirical Theories of Molecular Electronic Structure" Karl F. Freed, The James Frank Institute University of Chicago, Chicago, IL 60637 9:40 "New Developments In Semi-Empirical Methods" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 10:25 coffee 10:40 "SAM1 Semi-Empirical Parameters for Transition Metals" Andrew Holder, Chemistry Department, University Of Missouri-Kansas City, 5100 Rockhill Road, Kansas City, MO 11:20 "Parameterisation and Application of SINDO1" Karl Jug, Theoretical Chemistry, University of Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany 12:05 Lunch 1:45 "Development of an Atom-Typed NDO Scheme for NMR Predictions" Neil S. Ostlund, HyperCube, Inc, 419 Phillip St., Waterloo, Ontario, Canada 2:30 "COSMO-RS: Calculation of Chemical Potentials Based on Semi-Empirical MO-Calculations" Andreas Klamt, Bayer AG, D-51368 Leverkusen, Germany 3:15 coffee 3:30 "New Semi-Empirical Methods for Molecular Modeling in in the Condensed Phase" Chris Cramer, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 4:15 "Improving Numerical SCRF Techniques for Ground and Excited States" Timothy Clark, Institut fur Organische Chemie der Friedrich-Alexander-Universitat Erlangen-Nurnberg, Henkestrasse 42, D-91054 Erlangen, Germany --PART-BOUNDARY=.19506141632.ZM15966.kodak.com-- From bartberg@server.chem.ufl.edu Wed Jun 14 20:45:04 1995 Received: from server.chem.ufl.edu for bartberg@server.chem.ufl.edu by www.ccl.net (8.6.10/930601.1506) id UAA10086; Wed, 14 Jun 1995 20:35:03 -0400 Received: (from bartberg@localhost) by server.chem.ufl.edu (8.6.10/8.6.9) id TAA27398; Wed, 14 Jun 1995 19:47:50 -0400 Date: Wed, 14 Jun 1995 19:47:48 -0400 (EDT) From: "Michael D. Bartberger" To: Computational Chemistry List Subject: Gaussian on Unix PC... the summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all: As promised, here is the summary of the responses I received regarding my question of G9x on a unix-based PC in light of difficulties (!!!!!!!) using the Windows version. To refresh your memory, I am having a terrible time running G92 / Win, with chronic General Protection and Ilegal Instruction Faults. It is highly irritating and equally unsystematic. (It runs fine for some input decks, crashes on others.) The responses I recieved have suggested trying OS/2 or NT if I were to stay with the Windows version. In addition, some other useful tidbits regarding other platforms is enclosed. It would seem as though Solarix x86 is certainly worth trying out. I've seen it and it's very nice... and quite speedy as well, although I don't have actual Gaussian source to try it out on...... At any rate, thanks to all who responded. Regards, Michael ********* From: "Frederick P. Arnold, Jr. x8720" To: bartberg@server.chem.ufl.edu Subject: RE: CCL:G9X compilation on Linux / Solaris Unfortunately, I cannot help you with the G92 on PC platform, though I would be interested in knowing your results. However, may I suggest getting a copy of GAMESS from Mike Schmidt at Iowa State U (mike@si.fi.ameslab.gov), as it is confirmed to compile under Linux using f2c, and probably will using the new g77-0.5.15. Secondly, have you tried OS/2? We had several windows programs that GPF'd much less frequently after changing to it here at Delaware. Testimonials to its effectiveness available from a mass-spec group using it for production runs. ********** From: "gregor t. overney" To: "Michael D. Bartberger" Cc: Gregor Overney Subject: Re: CCL:G9X compilation on Linux / Solaris From you Email, I can conclude that you are trying a pretty impossible mission in running G92 on Microsoft's Windows 3.1. To be honest, Windows 3.1 is even too bad for crash-free word processing. In our lab, we are using Linux, OSF/1, and (surprise !) Microsoft's Windows NT 3.5. On all these OS, we are running MOPAC, GAMESS, and on the NT platform only, also G92/DFT. The number of system crashes on OSF/1 are as often as on NT. Linux seems even to be more stable. Solution: I do not think that you get easily your hands on the source for G92 and/or G94 (if you do, please let me know). Therefore a Linux version will not be available within a reasonable amount of time. Switching to a "real" UNIX workstation costs too much money (10 k$ and up). Moving over to NT seems to be the best choice. ------------------------------------------------------------------------------ Gregor T. Overney, Ph.D. _\//__ Department of Chemistry / _ _ \ The University of New Mexico ( @ @ ) +----.oOOo--()--oOOo.------+ Albuquerque, NM 87131-1096, USA | Email: overney@unm.edu | +------------- Oooo.-------+ Phone: (505) 277-1665 .oooO ( ) FAX: (505) 277-2609 ( ) ) / \ ( (_/ \_) ------------------------------------------------------------------------------ ********** From: liang@chvxmw.chem.ncsu.edu To: bartberg@chem.ufl.edu Subject: Re: G9X compilation on Linux / Solaris Hi, I have no experience on Gaussian/Windows, but if you think that the instability is largely due to other Windows programs (sure, Windows itself is also to blamed), and not because of Gaussian itself, you may try running your programs under OS/2. Weigen ********** From eloranta@voimax.voima.jkl.fiWed Jun 14 19:25:58 1995 Date: Tue, 30 May 1995 08:26:13 +0300 (EET DST) From: Jussi Eloranta To: "Michael D. Bartberger" Subject: Re: CCL:G9X compilation on Linux / Solaris I did some quick tests under linux with GNU fortran but at this time the gnu ftn compiler lacks integer *2. Otherwise I just had to hack the files under bsd/ directory. It shouldn't be very difficult task when the next version of gnu ftn is released. The g92 runs fine under solaris/SPARC but I would imagine that there are no byte order dependencies or if there are they are easy to fix since there seems to be defs for intel systems too. Yes, the usual windows stuff. I don't have windoze systems running any more... I switched to linux and been happy since ;-) Jussi Eloranta ********** From: "Klaus R. Liedl" To: CHEMISTRY@ccl.net, bartberg@server.chem.ufl.edu Subject: Re: CCL:G9X compilation on Linux / Solaris Having a Linux Version of Gaussian94 would be in fact highly interesting not only because of much higher stability, but also for performance reasons. Tests with some of our own Fortran codes show, that a Pentium at 100MHz gives about the same speed (using f2c or g77 -the GNU Fortran compiler- under Linux) as an IBM RS6000/550 ... (This is also about what you would expect on looking at the the SpecFP values.) We just observed similar things that you describe. If you want to make serious use of G92/Win you habe to install a dedicated G92/Win PC, that is used for nothing else but G92/Win. Anyhow the problems with G92 under MS-Windows for sure not emerge from G92/Win but from MS-Windows itself ... best wishes Klaus ********** From: "Walter E. Reiher III" To: "Michael D. Bartberger" Subject: Re: CCL:G9X compilation on Linux / Solaris I'm not a G92/Win user, but I am a happy user of Windows NT and wanted to suggest that you consider that option. After working with UNIX boxes for many years, I nearly went nuts when I started working with a new group that wanted to use PCs and I finally had to learn DOS/Windows...it's *miserable*. [You didn't mention running out of "resources", my favorite. :-)] However, I've now been using Windows NT 3.5 for a number of months now and it's _really nice_. None of that GPF, hanging, DUMBNAME.DOS, etc. that you have do deal with under DOS/Win. NT is also faster: I've tried a few little test cases and found that the same program on the same machine running under a 32-bit DOS extender runs faster under NT than under DOS. There _are_ some incompatibilities with some DOS/Win programs, so contact Gaussian first, but I do think it's worth a try. ********** From: Pedro A M Vazquez To: bartberg@server.chem.ufl.edu Subject: g92 on pc//unix Hello Last year we ported GAMESS to FreeBSD, a free 4.4BSD Unix implementa tion for x86 computers. After your mail I started to do the same thing with gaussian 92. It seems it is possible to do the port. I'll keep you informed. My experience with both GAMESS and G92 with workstations is: G92 needs losts of resources to do well, at least 32-64M of ram and from 1-2Gbyte disk. While this is commonplace in the workstation room it is rare when it comes to PCs. The only two pentiums with 32M RAM we have here are PS2 machines and can't run FreeBSD or Linux. THe other PC's are all 16Mbyte in RAM. Anyway I'll try on them. GAMESS, on the other hand, is very happy with 16M ram and can do several kind of work. If you got answers on another people already running g92 with Unix PC let me know please. Regards Pedro From bartberg@server.chem.ufl.edu Wed Jun 14 21:00:01 1995 Received: from server.chem.ufl.edu for bartberg@server.chem.ufl.edu by www.ccl.net (8.6.10/930601.1506) id UAA10341; Wed, 14 Jun 1995 20:54:32 -0400 Received: (from bartberg@localhost) by server.chem.ufl.edu (8.6.10/8.6.9) id UAA27464; Wed, 14 Jun 1995 20:07:18 -0400 Date: Wed, 14 Jun 1995 20:07:17 -0400 (EDT) From: "Michael D. Bartberger" To: Computational Chemistry List Subject: Reactive sites... .a summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Hello again.... A (rather long, I'm embarrassed to admit) while back, I posted a question= =20 regarding the idea of correlation of a molecules regioselectivity with=20 some calculable quantity, thinking in terms of the suitability of, say,=20 the FMO model. I was met with a number of interesting responses. =20 Apologies for the delay, but the original post and the summary of=20 responses follows. Thanks to all who responded. Regards, Michael ********** -ORIGINAL POST- > >Dear Netters: > >I would very much appreciate references concerning any methods used to >correlate a given molecule's regioselectivity in a given reaction with a >property calculable with ab initio methods. > >For example, using a simple FMO approach, we are taught that "attack" by >a nucleophile on a given substrate are predicted / rationalized by looking >at the AO coefficients at the LUMO of the substrate and envisioning >maximum overlap in the transition state, etc etc. The same goes for >electrophilic reactions using the HOMO of the substrate; that (in this >case) the electron density and overlap in a TS is greatest at the site >with the greatest coefficient. > >Now, AO coefficients are easily generated in semiempirical programs, >where they are generated from a minimal basis, and seem to mimic what one >would generate from a valence-only, Huckel-type approximation (for example= , >look at the AM1 coefficients for ethylene, allyl radical, etc.) With ab >initio methods and extended basis sets, "reading" the coefficients in >such a manner doesn't seem as plausible, as one obtains coefficients for >each of the sets of functions used in the basis. > >I had asked a question similar to this some time ago; asking whether it is >possible to obtain a "total" coefficient of a given AO at a certain MO, or >whether one of the coefficients generated in this way should be "plucked >out" and used as "the" coefficient. The question was met with mixed >sentiments without really ever getting any concrete answer. > >(By the way, I'm still very much open for suggestions here.) :-) > >This brings me to the main question. What is the "best" (if any) method f= or >correlating the types of reactivities I've discussed above, whether >in polar (like discussed above) or in radical reactions, with either >calculated coefficients, or some other property caclulable by ab initio >methods. Of course, total TSs can be calculated and the energetics >compared, but it would be nice to have some sort of qualitative or >semi-quantitative rationale for what governs these reactivities. > >I will certainly summarize if there is sufficient interest. I hope what >I have written makes some sense. :-) > >Thanks very much! > >Regards, > >Michael ** AND NOW, THE RESPONSES.... ** From: Jack Smith To: "Michael D. Bartberger" Subject: Re: CCL:Prediction of reactive sites Michael: I would suggest you look into the concepts of chemical potential, global (absolute) hardness/softness, and local softness (Fukui functions) as defined by Yang and Parr in "Density Functional Theory for Atoms and Molecules" (Oxford, 1989) and references therein. Their definitions are applicable to MO schemes as well, if one "equates" K-S orbitals with HF MOs. One can then perform the equivalent of a Mulliken analysis on the Fukui functions (or local softness) to get "atomic" contributions (similar to partial charges) - or even "bond" contributions. I'd also look into how this relates to Pearson's HSAB (Hard-Soft Acid-Base) Principle.=20 Nalewajski's work is also worth following. Fukui's book "The Theory of Orientation and Stereoselection" (Springer-Verlag, 1975) is also a must read. - Jack=20 ********** From: Jan Jensen To: "Michael D. Bartberger" Subject: Re: CCL:Prediction of reactive sites Dear Michael Bartberger: =09We have had some luck using molecular electrostatic potential maps to predict and explain regioselectivity of Diels-Alder reactions. The references are: George A. Kraus, Jun Li, Mark S. Gordon, and Jan H. Jensen, =D2Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin = B=20 via a Highly Regioselective Diels-Alder Reaction=D3, Journal of the America= n=20 Chemical Society, 1993, volume 115, pages 5859-5860. George A. Kraus, Jun Li, Mark S. Gordon, and Jan H. Jensen, =D2Regiocontrol= =20 by Remote Substituents. A Direct Total Synthesis of Racemic Hongconin=D3,= =20 Journal of Organic Chemistry, 1994, volume 59, pages 2219-2222. George A. Kraus, Jun Li, Mark S. Gordon, and Jan H. Jensen, =D2Direct Total Syntheses of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions=D3, Journal of Organic Chemistry, in press. These papers also contain references to similar work by Warren Hehre. =09=09Best regards, =09=09=09=09Jan Jensen =09=09=09=09Dept. of Chemistry =09=09=09=09Iowa State University ********** From: rcfort@maine.maine.edu To: "Michael D. Bartberger" Subject: Re: CCL:Prediction of reactive sites Michael, I've had pretty fair success in predicting the regioselectivity of nucleophilic additions to quinones by using LUMO coefficients calculated at the 3-21G* level. Since this is, of course, a split valence basis set, I use the square root of the sum of the squares of the coefficients at a give= n carbon. In most cases, this is simply two 2p coefficients. I'' be very interested to see your summary - if anyone else respond= s. Regards, Ray ********** From: "Robert K. Szilagyi" To: "Michael D. Bartberger" Subject: Re: CCL:Prediction of reactive sites Dear Michael D. Bartberger, =09I know my answer is a little bit far from your original posting but we have some remarkable results on description of regioselective olefin metath= esis and polymerisation. The main difference is the method used. =09Basicaly, we are using the molecular mechanical method (METMOD1) force field. The ab-initio calculations performed only when no experimental data = were available. Please find the full publication list in our WWW server, under research activity. =09=09I hope this can help you, =09=09=09=09=09=09Rob ********** From: uscgckc3@ibmmail.com To: bartberg@chem.ufl.edu Michael, You may want to look at the book "Experiments in Computational Organic Chemistry" by W.J. Hehre et al. It is intended to be use= d with the Spartan program but can be used with others. I believe you can get it from Wavefunction, Inc. =20 Anthony D. DeBellis Ciba Corp. uscgckc3@ibmmail.com ********** From: John Liebeschuetz To: bartberg@chem.ufl.edu Subject: Regioselectivity Your question is one that exercised me greatly some years ago when I was looking at regioselectivity of addition at C=3DC bomds. Basically, I concluded there is there is no `best' method. You can and often have to calculate different types of properties to explain different sets of=20 experimental data. I assume the reactions you are dealing with are kinetically controlled. For many `hard' reagents it is appropriate to=20 determine the molecular electrostatic potential field and use that to rationalise rgioselectivity. For `soft' reagents some sort of FMO=20 approach often works. We got a lot of mileage out of looking at what might be termed a `perturbed functional group' approach. The molecular orbitals involved in a given reaction to a functional group are often easily identifiable. Although concentrated around the functional group, these will in general have large contributions from adjacent filled localised sigma/pi orbitals and the extension of the MO over these orbitals =20 can often be qualitatively used to explain the stereoselectivity of reactio= n, sometimes in suprising ways. For instance we were able to convincingly esta= blish how the interaction of a beta C-O or C-C bond influenced stereo and regiose= lectivity of addition to a double bond. The tool that worked in our case was to do semi empirical/ ab initio cal= culations, view the results graphically, and then interpret them qualitatively in a ma= nner intuitive to an organic chemist. This approach is one championed by such as Warren Hehre and Leo Paquette and they have both published a number of elegant studies. =20 =20 Regards John Liebeschuetz Proteus Molecular Design= Ltd ********** From: Steve Bowlus To: "bartberg@chem.ufl.edu"@SNDZEH.dnet.sandoz.com Cc: BOWLUS@sandoz.com Subject: reactivity I would be interested to see a summary of your responses. My $.02: In addition to HOMO/LUMO coefficients (broken down at whatever=20 level) is the ESP a (good?) index of reactivity? This seems to be quite=20 generally computable, and certainly there are examples of this being used= =20 in some cases. I don't know whether the use is general or, if not, it=20 would be applicable to your problems. sb ********** From: "A.V.Sokolov" To: CHEMISTRY@ccl.net Subject: CCL:TS compared with PMO; Prediction of reactive sites. Hullo, chemists! I have some comments on the topic. To study validity of PMO calculations (pi-aproximation) I compared its results with directly calculated activation energies, NOT WITH EXPERIMENTAL DATA. Using MNDO I got the following radical reactions TS (and so activation energies): CH2=3DCXY + HOO, CH3, CH3O, CCl3, CF3 and some substituted peroxy and alkyl radicals, where X is H, CH3, Cl, -COOCH3, -O-COCH3 or C6H5. Having compared these act. energies with "charge transfer" energies of PMO methods I dare state now that Frontier MO approximation is good for nothing (in my case it fails completely). So, FIRST: using PMO use full summing over set of MOs (or subset, in pi-approximation). Then, if you don't want to deal with a great deal of MOs, either: 1. project occupied shell on AOs of your reactive center and brood upon the coefficients and H{_i_i} of localized MO (when center is non-conjugated projection will give MO nearly 99% localized on it) or 2. I can propose an additive scheme of PMO sums evaluation. (you need to calculate some sums beforehand to parametrizate your compounds. Each reagent gets 2 parameters, you can use them instead of FMO coefficients). I've tested it on my set of reactions. BUT: all said doesn't mean that you will correctly predict results of direct calculations (in my case there were also strong influence of steric effect). ________________________________ Bye for now. Respectfully yours, A. Sokolov, Dept. of Phys.Chem., Yaroslavl Polytech. Inst., Russia """"""""""""""""""""""""""""""""""""""""""""""""""""""" ********** From bartberg@server.chem.ufl.edu Wed Jun 14 21:30:01 1995 Received: from server.chem.ufl.edu for bartberg@server.chem.ufl.edu by www.ccl.net (8.6.10/930601.1506) id VAA10708; Wed, 14 Jun 1995 21:29:48 -0400 Received: (from bartberg@localhost) by server.chem.ufl.edu (8.6.10/8.6.9) id UAA27593; Wed, 14 Jun 1995 20:42:35 -0400 Date: Wed, 14 Jun 1995 20:42:33 -0400 (EDT) From: "Michael D. Bartberger" To: Computational Chemistry List Subject: ESP derived charges Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all: Of the various methods used to obtain electrostatic potential - derived charges (CHelpG, Merz-Kollman-Singh, etc) is there a method that is "favored" over others for the routine calculation of such charges? I am interested in looking at polarity / charge separation effects in some organic radical cyclization / ring opening reactions and would appreciate any insight, advice, references, and success / horror stories :) pertaining to the calculation of such quantites (not at all limited to radicals!) and rationale for the use of a given method over another. Comparison / correlation of such computed values with some experimental observables (rate studies as a function of substitution, results of Hammett studies (!) ) would be icing on the cake. I will post a summary of responses if there is interest. Thanks very much! Best regards, Michael ________________________________________________________________________________ Michael D. Bartberger bartberg@chem.ufl.edu TEL: (904) 392-3580 Department of Chemistry bartberg@qtp.ufl.edu FAX: (904) 846-0296 University of Florida Gainesville, FL 32611 USA ________________________________________________________________________________