From owner-chemistry@ccl.net Mon Jul 24 04:09:13 1995 Received: from gw.srcc.msu.su for qsar!qsar.chem.msu.su!baskin@gamma.srcc.msu.su by www.ccl.net (8.6.10/930601.1506) id EAA16969; Mon, 24 Jul 1995 04:07:55 -0400 Received: from srcc.UUCP (uusrcc@localhost) by gw.srcc.msu.su (8.6.12/8.6.12) with UUCP id LAA00297 for CHEMISTRY@ccl.net; Mon, 24 Jul 1995 11:57:19 +0400 Received: by gamma.srcc.msu.su; Mon, 24 Jul 1995 11:53:02 +0400 Received: by qsar.chem.msu.su (dMail for DOS v1.23, 15Jun94); Mon, 24 Jul 1995 11:52:43 +0400 To: CHEMISTRY@ccl.net Message-Id: Organization: Lab. of Org.Synth., MSU Date: Mon, 24 Jul 1995 11:52:43 +0400 (MSD) From: "Igor Baskin" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: Applicability range of QSAR models Lines: 27 Dear CCL'ers, Now we (three other authors and me) are finishing preparation of an article dealing with rigorous mathematical study of the problem of defining applicability range of QSAR/QSPR models. Most frequently this problem arises when (i) developing QSAR models for noncongeneric data sets, (ii) designing bioactive molecules based on QSAR models, (iii) comparing advantages and disadvantages of "knowledge-based" QSAR/SAR approaches (aimed at making predictions through understanding molecular mechanisms) vs "correlative" approaches (aimed at making predictions via applying formal statistical procedures without the need to understand molecular mechanisms). In this connection I am _very_ interested in collecting a whole spectrum of current opinions, approaches and ideas on this topic. Any suggestion or reference will be welcome and appreciated. All responses shall be summarized. -- ------------------------------------------------------------------------- Dr. Igor I. Baskin ! e-mail: baskin@qsar.chem.msu.su Institute of Organic Chemistry & ! phone : 7-095-939-3557 Chemistry Department, ! FAX : 7-095-939-0290 Moscow State University, ! Moscow, Russia ! -------------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Jul 24 09:24:18 1995 Received: from otto.mpimf-heidelberg.mpg.de for vkitzing@sunny.mpimf-heidelberg.mpg.de by www.ccl.net (8.6.10/930601.1506) id JAA20112; Mon, 24 Jul 1995 09:13:21 -0400 Received: from [192.109.43.34] (mac10.mpimf-heidelberg.mpg.de) by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA13042; Mon, 24 Jul 95 15:12:27 +0200 Date: Mon, 24 Jul 95 15:12:26 +0200 Message-Id: <9507241312.AA13042@otto.mpimf-heidelberg.mpg.de> To: toukie@zui.unizh.ch From: vkitzing@sunny.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Subject: Re: CCL:Question about charged micellar spheres Cc: CHEMISTRY@ccl.net (Computational Chemistry List) Dear Dr. Shapiro, > Suppose there are two sets of positively-charged spherical micelles >one "big" and one "small", and these micelles are capable of binding to a >surface. It stands to reason that when two such positively-charged micelles >bind to a surface they will not come right up against one another because >they will be repulsed by their mutual positively-charged surfaces. Now, if >the _density_ of charges on the surface of the spheres is the same (i.e., >both the big micelles and the small micelles have the same number of positive >charges per unit surface area), will two small micelles be able to sit closer >to one another than two large micelles, i.e., will there be greater repulsive >forces between two large micelles resulting in their sitting further away >from one another than between the two smaller micelles? The interaction of the micelles with the wall depends on the charge density of the wall, the diameter d of the micelles compared to the Debye-length lDH of the system, i.e., the ionic strength of the surounding electrolytes. As long as the Debye length lDH is small compared to the diameter d of the micelles, the concentration of the micelles at the wall (before contact) will be close to the bulk solution concentration. Any charge at the wall will be screened by the ions in solution. If, however, lDH >> d, the micelles and the ions will compete with each other in screening the wall charges. On has to bear in mind that the binding of micelles to the wall may change the charge density in the wall. > If you could explain the answer to this problem in a >straightforward mathematical way, I would be most grateful. You may have a look at: David C. Grahame (1947). "The Electrical Double Layer and the Theory of Electrocapillarity." Chemical Reviews 41 441-501. Robert U. Muller and Alan Finkelstein (1972). "The effect of surface charge on th voltage-dependent conductance induced in thin lipid membranes by Monazomycin." The Journal of General Physiology 60 285-306. ------------------------------------------------------------------------- Eberhard von Kitzing Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29, D69120 Heidelberg, FRG Carl-Zuckmayer Str. 17, D69126 Heidelberg (privat) FAX : +49-6221-486 459 (work) Tel.: +49-6221-486 467 (work) Tel.: +49-6221-385 129 (home) internet: vkitzing@sunny.MPImF-Heidelberg.mpg.de From owner-chemistry@ccl.net Mon Jul 24 10:39:27 1995 Received: from chu.chem.nthu.edu.tw for lin@chu.chem.nthu.edu.tw by www.ccl.net (8.6.10/930601.1506) id KAA24115; Mon, 24 Jul 1995 10:38:37 -0400 Received: by chu.chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA20150; Mon, 24 Jul 1995 22:39:22 +0900 From: lin@chu.chem.nthu.edu.tw (Chiu-Ling Lin) Message-Id: <9507241339.AA20150@chu.chem.nthu.edu.tw> Subject: Parameter wanted ? To: CHEMISTRY@ccl.net Date: Mon, 24 Jul 95 22:39:21 TAIDT X-Mailer: ELM [version 2.4dev PL17] Does anybody have parameters of Li+,Na+,and K+ in Extend Huckel method ? Thanks in advance to all responders. From owner-chemistry@ccl.net Mon Jul 24 11:09:24 1995 Received: from duke.cs.duke.edu for markz@chem.duke.edu by www.ccl.net (8.6.10/930601.1506) id KAA24823; Mon, 24 Jul 1995 10:58:53 -0400 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.10G/4.1.3) id AA27614; Mon, 24 Jul 95 10:58:51 -0400 Received: from dna.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA10474; Mon, 24 Jul 95 10:58:49 -0400 Received: by dna.chem.duke.edu (5.64/2.12L/4.1) id AA09339; Mon, 24 Jul 95 10:58:49 -0400 Date: Mon, 24 Jul 1995 10:58:48 -0400 (EDT) From: "Mark A. Zottola" To: CHEMISTRY@ccl.net Subject: Jarvis-Patrick Clustering Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Is there a public domain code for doing jarvis patrick clustering? I already have written the code for creating the distance table, but I wouldn't mind a pointer to where JP code might live. I have already checked at GAMS and have not found it. I am open to any suggestions. Thanks! -Mark ****************************************************** * * * * * Mark A. Zottola * * markz@dna.chem.duke.edu * * Department of Chemistry * * Duke University * * Durham, NC 27704 * * * * * * The fault, dear Brutus, lies not with ourselves, * * but rather within our CPUs. * * (with apologies to Shakespeare * * * * * ****************************************************** From owner-chemistry@ccl.net Mon Jul 24 11:24:21 1995 Received: from beavis.bnpi.com for pavan@daffy.bnpi.com by www.ccl.net (8.6.10/930601.1506) id LAA25086; Mon, 24 Jul 1995 11:14:56 -0400 From: Received: from daffy.bnpi.com by beavis.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA19415; Mon, 24 Jul 1995 10:07:26 -0500 Received: by daffy.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA21224; Mon, 24 Jul 1995 10:07:25 -0500 Date: Mon, 24 Jul 1995 10:07:25 -0500 Message-Id: <9507241507.AA21224@daffy.bnpi.com> To: CHEMISTRY@ccl.net Subject: Help for Molecular Design Software Dear Netters, Could someone please tell me the molecular design/molecular modeling software available for PC's or MACs? Is there anything in the public domain? Thanks for your help pavan Please e.mail your replies to pavan@bnpi.com From owner-chemistry@ccl.net Mon Jul 24 12:09:33 1995 Received: from garvey-lab.chem.buffalo.edu for mlhall@garvey-lab.chem.buffalo.edu by www.ccl.net (8.6.10/930601.1506) id MAA26357; Mon, 24 Jul 1995 12:02:21 -0400 Received: by garvey-lab.chem.buffalo.edu (931110.SGI/930416.SGI) for chemistry@ccl.net id AA15011; Mon, 24 Jul 95 12:01:28 -0400 From: "Michael L Hall" Message-Id: <9507241201.ZM15009@garvey-lab.chem.buffalo.edu> Date: Mon, 24 Jul 1995 12:01:27 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: pc computational software Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Two programs available for a pc include Hyperchem and Alchemy. Options include: Hyperchem- vibrational frequency, molecular dynamics, semi-empirical and molecular mechanics calculations. Alchemy- raw molecular mechanics minimization From owner-chemistry@ccl.net Mon Jul 24 12:24:22 1995 Received: from wugate.wustl.edu for david@wucmd.wustl.edu by www.ccl.net (8.6.10/930601.1506) id MAA26407; Mon, 24 Jul 1995 12:06:29 -0400 Received: from wucmd (wucmd.wustl.edu [128.252.137.1]) by wugate.wustl.edu (8.6.12/8.6.11) with SMTP id LAA14732 for <@wugate.wustl.edu:CHEMISTRY@ccl.net>; Mon, 24 Jul 1995 11:06:27 -0500 Received: by wucmd (931110.SGI/911001.SGI) for @wugate.wustl.edu:CHEMISTRY@ccl.net id AA16221; Mon, 24 Jul 95 11:04:49 -0500 Date: Mon, 24 Jul 1995 11:04:48 -0500 (CDT) From: David Chalmers X-Sender: david@wucmd To: CHEMISTRY@ccl.net Subject: Parameters for sulfonamides, Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I am looking for molecular mechanics parameters for sulfonamides. So far my literatures searches have had no success. Does anybody have parameters that they would be prepared to give me or can anybondy direct me towards an appropriate reference? I will post a summary to the group. David -------------------------------------------------------------------------------- David Chalmers david@wucmd.wustl.edu Department of Mol. Biol. and Pharmacol. Washington University School of Medicine Campus Box 8103, 660 S. Euclid Ave Lab: +1 314 362 2515 St Louis, MO 63110, USA Fax: +1 314 362 7058 ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Jul 24 13:54:23 1995 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by www.ccl.net (8.6.10/930601.1506) id NAA28881; Mon, 24 Jul 1995 13:47:54 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA01112; Mon, 24 Jul 95 10:47:37 -0700 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma001108; Mon Jul 24 10:47:24 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA23684; Mon, 24 Jul 95 10:47:33 -0700 From: "Wayne Huang" Message-Id: <9507241047.ZM23682@mazda.wavefun.com> Date: Mon, 24 Jul 1995 10:47:33 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Computational Chemistry Workshop Cc: workshop@wavefun.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Announcing the upcoming fall quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide molecular modeling demostration, hands-on experience using a wide selection of experiments, as well as ample of time to explore your own chemistry. Visualization and animation techniques will also be presented for both educational and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods; _/ _/ o Assessment of range and performance of their _/ _/ applications; _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results; _/ _/ o Visualization and animation of structures and _/ _/ reactions. _/ _/ _/ _/ Schedule: September Workshop: Sept. 6-8, 1995 _/ _/ October Workshop: Oct. 11-13, 1995 _/ _/ November Workshop: Nov. 8-10, 1995 _/ _/ _/ _/ Instructors: Lecture Section - Prof. Warren J. Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Textbooks: o "Short Course in Modern Electronic Structure _/ _/ Theory", Warren Hehre, 1995. _/ _/ o "Chemistry with Computation", Warren Hehre and _/ _/ Wayne Huang, 1995. _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Lonnie Burke, Alan Shusterman, William Pietro _/ _/ Warren Hehre, 1993. _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ o "CD-ROM: Visualization of Chemical Structures _/ _/ Reactions", Thomas Hehre, Lonnie Burke, _/ _/ Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, four computational _/ _/ textbooks and animated CD-ROM, all breakfasts and _/ _/ lunches. _/ _/ _/ _/ Information: Workshop Web Page:http://wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ This workshop is also available on site upon request, although the format could be varied. Please contact us for more information. We have been providing these monthly workshops in house and on-site around the world for the past three years. Special thanks to participants and people who have helped to organize and support the workshops in the past. "What I hear I forget; What I see I remember; What I do I know." -- Chinese Proverb -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | /--- ----\ /---/ ---\ ----- /---/ /| / | | Computational Chemist | \ / / / / / / / / / / | / | | Wavefunction, Inc. | \ /---/ /---/ /---/ / /---/ / | / | | huang@wavefun.com |---/ / / / / \ / / / / |/ | +---------------------------------------------------------------------+ | Wavefunction, Inc., 18401 Von Karman, Suite 370, Irvine, Ca 92715 | | Telephone: (714)955-2120 Fax: (714)955-2118 http://wavefun.com | +---------------------------------------------------------------------+ From owner-chemistry@ccl.net Mon Jul 24 15:24:25 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id PAA01588; Mon, 24 Jul 1995 15:13:58 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id PAA09201 for chemistry@ccl.net; Mon, 24 Jul 1995 15:13:54 -0400 Date: Mon, 24 Jul 1995 15:13:54 -0400 From: "E. Lewars" Message-Id: <199507241913.PAA09201@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: PROGRAMS FOR PC AND MAC The subject of modelling programs for personal computers was considered on the Net a few months ago; to learn how to check the archives try MAILSERV@ccl.net and send a message: help search ======== From owner-chemistry@ccl.net Mon Jul 24 15:28:02 1995 Received: from hsc.usc.edu for masayuki@hsc.usc.edu by www.ccl.net (8.6.10/930601.1506) id PAA01772; Mon, 24 Jul 1995 15:21:58 -0400 Received: (masayuki@localhost) by hsc.usc.edu (8.6.12/8.6.4) id MAA10458 for chemistry@ccl.net; Mon, 24 Jul 1995 12:21:58 -0700 Date: Mon, 24 Jul 95 12:21:57 PDT From: Masayuki Yuki To: chemistry@ccl.net Subject: ftp Out from HP Workstation Message-ID: Dear Netters: I was trying to ftp a ca. 10 MB coordinate file generated by AMBER 4.0 from the HP 9000/712 workstation with HP-UX 9.05 to SGI Indigo Elan, and it does not work. We can transfer a coordinate file from SGI to HP. There seems to be a major problem which prevent me from ftping a large file out of the HP workstation. I am suspecting that there could be a bug in the ftp protocol in HP-UX 9.05. I would appreciate it if anyone can help me out of this problem. A software patch available through Internet might work. Thank you very much in advance. Sincerely, Masayuki Yuki email: masayuki@hsc.usc.edu Dept. of Pharmaceutical Sciences School of Pharmacy University of Southern California From owner-chemistry@ccl.net Mon Jul 24 15:39:29 1995 Received: from cobra.uni.edu for Jim.Macmillan@uni.edu by www.ccl.net (8.6.10/930601.1506) id PAA01887; Mon, 24 Jul 1995 15:24:39 -0400 From: Received: from macmillan.chem.uni.edu (macmillan.chem.uni.edu) by uni.edu (PMDF V5.0-4 #7576) id <01HT926MPVLC8X0CXQ@uni.edu> for chemistry@ccl.net; Mon, 24 Jul 1995 14:24:30 -0500 (CDT) Date: Mon, 24 Jul 1995 14:14:58 -0500 Subject: ISIS Draw FTP site To: in@"chemistry@ccl.net" Reply-to: macmillan@uni.edu Message-id: <01HT92ENV83A8X0CXQ@uni.edu> MIME-version: 1.0 X-Mailer: Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7Bit CCL; A while back I saw a refernce to an FTP site for ISIS Draw. I did not save the address and now I suddenly need it. Can someone please send me the address to macmillan@uni.edu Thankyou in advance. Jim Macmillan Department of Chemistry University of Northern Iowa From owner-chemistry@ccl.net Mon Jul 24 15:42:23 1995 Received: from audumla.students.wisc.edu for patterson@chem.wisc.edu by www.ccl.net (8.6.10/930601.1506) id PAA01874; Mon, 24 Jul 1995 15:24:28 -0400 Received: from [144.92.91.188] by audumla.students.wisc.edu; id OAA25965; 8.6.9W/42; Mon, 24 Jul 1995 14:24:22 -0500 Message-Id: <199507241924.OAA25965@audumla.students.wisc.edu> Date: Mon, 24 Jul 1995 14:24:40 -0600 To: chemistry@ccl.net From: patterson@chem.wisc.edu (Eric V. Patterson) Subject: SUMMARY: G94 warning against LANL1DZ A short time ago, I posted a question about the warning in the G94 manual against using the LANL1DZ basis set. I received several helpful responses. The responders all pretty much said the same thing. The short answer is: LANL1DZ only treats the valence shell electrons specifically. LANL2DZ also treats the (n-1)s and (n-1)p electrons specifically. So, LANL2DZ has a smaller ECP than LANL1DZ, and is more flexible ("better", "reliable"). The note in the G94 manual has been included at the request Jeff Hay. References to check would be: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 1985, p. 270, and the next two articles following that one. My thanks to all those who helped clear this up for me: Ole Swang oles@kjemi.uio.no Andreas Ehlers ehlers@iodine.chem.vu.nl Mike Frisch frisch@lorentzian.com Jason Perry jkp@anny.psgvb.com H. Tang tang@kitten.chem.uh.edu ============================================================================== From the desk of: Eric Patterson voice: (608) 262-0599 Department of Chemistry FAX: (608) 262-0381 University of Wisconsin - Madison email: patterson@chem.wisc.edu 1101 University Ave. Madison, WI 53706 ============================================================================ == From owner-chemistry@ccl.net Mon Jul 24 16:09:22 1995 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.6.10/930601.1506) id QAA03132; Mon, 24 Jul 1995 16:03:27 -0400 Received: from zeus.cooper.edu by magnum.cooper.edu with SMTP id AA04484 (5.65c/IDA-1.4.4 for ); Mon, 24 Jul 1995 16:05:33 -0400 Received: by zeus.cooper.edu id AA05452 (5.67b/IDA-1.5); Mon, 24 Jul 1995 10:55:50 -0400 From: TOPPER ROBERT Message-Id: <199507241455.AA05452@zeus.cooper.edu> Subject: mass spec prediction: summary To: CHEMISTRY@ccl.net, topper@cooper.edu Date: Mon, 24 Jul 1995 10:55:50 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 4056 Hi all, here is a summary of responses I got from my inquiry about software to help interpret mass spectra. A summary is given below. Many thanks to those who wrote in with suggestions! In the end, we contacted Trinity Software, who gave us an upgrade from MassSpec 1.0 to MassSpec EXT 3.0.1 for the Macintosh at a very reasonable price. It is a nice program, it runs well under System 7.1 on a Quadra 660AV, and we are quite happy with it. Note however that it lacks the ability to directly interface with programs like ChemDraw and ChemIntosh, so that will probably be a downside as far as some are concerned. However, it is easy to draw structures and the mass-spec options are easily tunable (C13 peaks can be suppressed, cleavage of rings can be suppressed, etc.) Trinity Software can be contacted at 1-800-352-1282. best wishes, robert ************************************************************************ Prof. Robert Q. Topper email: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 School of Engineering WWW: watch this space, coming soon! The Cooper Union FAX: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU ************************************************************************ The Cooper Union for the Advancement of Science and Art, established by Peter Cooper in 1859, is a private institution of higher learning where all students receive full-tuition scholarships. ************************************************************************ The original posting: Hello all, I'm writing on behalf of a colleague who does quite a bit of mass spectroscopy. He would like to acquire a program which, given a molecular formula, can "predict" the mass spectrum. He'd prefer it if it ran on a Mac, but we also have MS/DOS/Windows and UNIX machines available. Does anyone have any recommendations? We are aware of the existence of MassSpec 3.0 (Trinity Software) for Macintosh, but would welcome any comments on the code's usability, usefulness, etc.. we have a very old version (1.0) of MassSpec, but it doesn't run under system 7 and it's pretty clunky under system 6. ************************************************************************ Responses: From Jim.Macmillan@uni.edu Wed Jul 12 18:43:40 1995 I bought ChemWindows at the ACS meeting last spring and at the time I got MS Palate. It allows you to take a structure you have drawen with ChemWindows and see the fragments and masses as you bisect the molecule. It is a simple package but useful, I think. I don't do a lot of MS work but it seems to be useful. Jim Macmillan Department of Chemistry University of Northern Iowa macmillan@uni.edu From MARTIN@cmda.abbott.com Wed Jul 12 18:44:41 1995 ChemIntosh does this I am told. @@@@@@@@@@@ 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 yvonne.martin@abbott.com From cye@chem.QueensU.CA Wed Jul 12 19:41:59 1995 I haven't used it but MacSpec (Spire Software) is available through the American Chemican Chemical Society, cat # 2325-4-154. Good luck, Ray Bowers. From wallyr@netcom.netcom.com Wed Jul 12 20:05:17 1995 I don't do MS, but have heard about a couple of Mac (or Win) programs from SoftShell that might do the trick. They're at 970-242-7502. Wally ======================================================================== Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 From owner-chemistry@ccl.net Mon Jul 24 16:24:36 1995 Received: from aero.org for mark_hanning-lee@qmail2.aero.org by www.ccl.net (8.6.10/930601.1506) id QAA03354; Mon, 24 Jul 1995 16:18:48 -0400 Received: from qmail2.aero.org ([130.221.132.47]) by aero.org with SMTP id <111106-1>; Mon, 24 Jul 1995 13:18:09 -0700 Message-ID: Date: Mon, 24 Jul 1995 14:17:46 -0700 From: "Mark Hanning-Lee" Subject: URL for IsisDraw To: "Compchem List" X-Mailer: Mail*Link SMTP-QM 3.0.2 I have downloaded IsisDraw by accessing the following URL: http://www.mdli.com Mark Mark A. Hanning-Lee | Tel: (310) 336 2835 The Aerospace Corporation | FAX: (310) 336 7680 PO Box 92957, M5-754 | Los Angeles CA 90009, USA | Email: mark_hanning-lee@qmail2.aero.org From owner-chemistry@ccl.net Mon Jul 24 16:26:34 1995 Received: from distortion.eng.umd.edu for gotthard@Glue.umd.edu by www.ccl.net (8.6.10/930601.1506) id QAA03307; Mon, 24 Jul 1995 16:14:49 -0400 Received: from mineral.umd.edu (mineral.umd.edu [128.8.176.76]) by distortion.eng.umd.edu (8.6.10/8.6.4) with ESMTP id QAA13421 for ; Mon, 24 Jul 1995 16:13:39 -0400 Received: (gotthard@localhost) by mineral.umd.edu (8.6.9/8.6.4) id QAA16540; Mon, 24 Jul 1995 16:14:45 -0400 Newsgroups: sci.chem,sci.physics Date: Mon, 24 Jul 1995 16:14:36 -0400 (EDT) From: Gotthard Saghi-Szabo X-Sender: gotthard@mineral.umd.edu To: chemistry@ccl.net Subject: ANNOUNCEMENT: GAMESS Users List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII GAMESS Users List ================= The GAMESS Users List is a Majordomo based list, which allows GAMESS users from around the world to exchange information and experience. It has been created to promote contact between researchers involved in GAMESS based computations. Subscribe : ---------- Send mail to Majordomo@Glue.umd.edu with no Subject:, in the body write subscribe gamess-users Unsubscribe: ----------- Send mail to Majordomo@Glue.umd.edu with no Subject:, in the body write unsubscribe gamess-users WWW : ----- http://mineral.umd.edu/gamess-users/ Archive: ------- http://mineral.umd.edu/gamess-users/archive/ Gotthard Saghi-Szabo -- mailto:gotthard@Glue.umd.edu http://mineral.umd.edu/~gotthard/ From owner-chemistry@ccl.net Mon Jul 24 17:24:28 1995 Received: from kalypso.iqm.unicamp.br for vazquez@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id RAA04622; Mon, 24 Jul 1995 17:13:05 -0400 Received: (from vazquez@localhost) by kalypso.iqm.unicamp.br (8.6.10/8.6.9) id RAA24195 for chemistry@ccl.net; Mon, 24 Jul 1995 17:58:43 -0300 From: Pedro A M Vazquez Message-Id: <199507242058.RAA24195@kalypso.iqm.unicamp.br> Subject: Re: CCL:ISIS Draw FTP site To: chemistry@ccl.net Date: Mon, 24 Jul 1995 17:58:39 -0300 (EST) Organization: Instituto de Quimica Unicamp X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 479 Hello: Please try http://www.ch.ic.ac.uk:80/mdl/isis ftp://ftp.demon.co.uk/pub/ibmpc/windows/isis http://www-dsed.llnl.gov/files/programs/PC Pedro Jim.Macmillan@uni.edu said: > CCL; > >A while back I saw a refernce to an FTP site for ISIS Draw. I did not save the >address and now I suddenly need it. Can someone please send me the address to > > macmillan@uni.edu > > Thankyou in advance. > > Jim Macmillan > Department of Chemistry > University of Northern Iowa From owner-chemistry@ccl.net Mon Jul 24 21:39:32 1995 Received: from PAPALOTL.PQUIM.UNAM.MX for zacarias@PAPALOTL.PQUIM.UNAM.MX by www.ccl.net (8.6.10/930601.1506) id VAA08290; Mon, 24 Jul 1995 21:37:09 -0400 Received: by PAPALOTL.PQUIM.UNAM.MX (931110.SGI/911001.SGI) for chemistry@ccl.net id AA19107; Mon, 24 Jul 95 19:32:37 -0600 From: "Angelica Garcia Zacarias" Message-Id: <9507241932.ZM19105@PAPALOTL.PQUIM.UNAM.MX> Date: Mon, 24 Jul 1995 19:32:37 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Pdn clusters information Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear CCL's: Does someone there have information on experimental data of Pd2, Pd3, Pd4 clusters? I have been looking extensively, but I only found for Pd2 S. S. Lin, B. Strauss and A. Kant, J. Chem. Phys. 51, 2282 (1969) Thanks in advance. Angelica Zacarias -- _________________________________________________ Claudia Angelica Garcia Zacarias Quimica Inorganica. Fisica y Quimica Teorica DEPg., Facultad de Quimica, UNAM Mexico, D.F. 04510 Tel/Fax: (525) 622 3724; Tel: (525) 622 3776 e-mail: zacarias@papalotl.pquim.unam.mx zac@servidor.unam.mx _________________________________________________ Solo con nuestras flores nos alegramos Solo con nuestros cantos florece nuestra tristeza Nezahualcoyotl _________________________________________________ From owner-chemistry@ccl.net Mon Jul 24 22:09:27 1995 Received: from PAPALOTL.PQUIM.UNAM.MX for zacarias@PAPALOTL.PQUIM.UNAM.MX by www.ccl.net (8.6.10/930601.1506) id VAA08581; Mon, 24 Jul 1995 21:56:16 -0400 Received: by PAPALOTL.PQUIM.UNAM.MX (931110.SGI/911001.SGI) for chemistry@ccl.net id AA19161; Mon, 24 Jul 95 19:51:45 -0600 From: "Angelica Garcia Zacarias" Message-Id: <9507241951.ZM19159@PAPALOTL.PQUIM.UNAM.MX> Date: Mon, 24 Jul 1995 19:51:44 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Pdn clusters information Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear CCL's: Does someone there have information on experimental data of Pd2, Pd3, Pd4 clusters? I have been looking extensively, but I only found for Pd2 S. S. Lin, B. Strauss and A. Kant, J. Chem. Phys. 51, 2282 (1969) Thanks in advance. Angelica Zacarias -- _________________________________________________ Claudia Angelica Garcia Zacarias Quimica Inorganica. Fisica y Quimica Teorica DEPg., Facultad de Quimica, UNAM Mexico, D.F. 04510 Tel/Fax: (525) 622 3724; Tel: (525) 622 3776 e-mail: zacarias@papalotl.pquim.unam.mx zac@servidor.unam.mx _________________________________________________ Solo con nuestras flores nos alegramos Solo con nuestros cantos florece nuestra tristeza Nezahualcoyotl _________________________________________________