Providing that the uaerean overlook these limitations, the program serves well those needing display capabilities for molecular and extended structures. Robert A. Jacobson Iowa State Unlverslty Ames. IA 50011 Desktop Molecular Modeller James C. Crabbeand John Appleyard, Oxford Unlversity Press Publisher Hardware ComponenS
Level and Subject:
cost:
IBM PC or compatible one 3.5-In. disk or two 5.25-In. disks and instructions College. Molecular Modeling $495 I
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Desktop Molecular Modeller is a molecular modeling, editing, and display package written by James C. Crabbe of the University of Reading and John Appleyard of Polyhedron Software Ltd. Published by Oxford University Press, it is available from Aldrich Chemical Co. for $495.00. The program runs on any IBM-compatible PC or PS/2 system with a minimum of 5l2K RAM. A Microsoft mouse and math coprocessor are supported but not required, although this reviewer would strongly suggest both. This package was evaluated on t h e e hardware configurations: an IBM PS/2 model 502 (80286 processor) running a t 12 MHz, no coprocessor and VGA graphics, an Epson Equity III+ (80286 processor) running at 12 MHz, 80287 coprocessor and EGA graphics, and a Honeywell80386 running a t 16 MHz, 80387 coprocessor and VGA graphics. The general user interface is friendly and easy to use, i.e. it took only minutes to get on-line and modeling. There were also several features that make this package very usable for the beginning chemist/madeller. The installation oroaram included with the ~ a c k a g ewas simpl; and straightforward enough for anyone to use. The on-line help via the F1 key was also useful. The help was clear and concise and was always there no matter where you were in the program. Another feature, whichmany programs lack, is the ability to escape from any command key. I was impressed that the escape key allowed me to escape from every command on whicb I tried it. These features increased the speed and ease of learning to use this program. The documentation was explicit and well written a t a level that was appropriate for the novice modeller: it was probably the best I've seen for this type of program. The attention to detail, especially in the appendi-
A164
ces, made the documentation actually a pleasure to read. For the more experienced user, much of the program operation is selfevident and can be skipped in the manual. The appendices were a welcome sight and documented the program's external file system better than most other programs I've used. Appendix B washy far the best single addition to the program documentation. The snecific formats. contents...ournose and comments abouc the'files that the program reads and writes opens up possibilities of using the programas agraphical interface to other, more sophisticated programs. For example, the fact that the program also reads and writes Cambridge Structural Data Base (CSD) files is an added plus since many chemists use the CSD. There are also several features which make this program useful as hoth a chemistry and a molecular modelling teaching tool. The menus and menu optionr were reaaonably complete. The locator mode is a very nice feature which enables the user to locate quickly and easily specific atoms or just to look around a molecule. The graphics had two strong points on hoth EGA and VGA. The double hufferine was averv nice feature and helped graphics display dramatically. The space-filled dirplsys were incredible. The draa,ing time w a , fast and the displays w r e sharp, crisp, and colorful. L'nfortunately that is about all the graphics had going for them. For the instructor, the oven&did nature of this program makes-it a prime candidate for use as a visual device to display output from other text-oriented chemistry programs an the IBM-PC (more on this later). With very little work and some BASIC or FORTRAN, one could write an interface to and from DTMM and other programs. This is simplified hy the detailed descriptions of data files in Appendix B. However, the overall program was not terribly impressive, especially when compared to similar software available on the PC (not to mention on VAX and mainframe systems). The graphics was one of the programs major drawbacks. They were slow and jerky and overall speed was substandard even on the 386/87 machine. Movement of any kind was jerky even in one degree increments. I also found the Please wait.. message came up too long and much too often. Also, the title screens a t startup are nice but became more trouble than they are worth very quickly. I understand that a title screen is necessary; however, two are too many. A mouse is very important for graphicsoriented molecular modelling. However, the mouse action in DTMM is backwards from every other program I have ever used. Having to hold down a mouse hutton in order to get the menu bar to move to my selection was uncomfortable. I often reverted to my "old mouse ways" and could not get anything to work. When Idid use the keyboard, I found that the program also has a tendency to eat the keyboard buffer. Once you get used to the program it is quite possible to issue commands faster than the program can resoond. The major complaint is that the molecule Pditor/builder ia crude at best. There are virtually nu molecule or fragment templates and very little in the way of drawing commands or utilities. The method to choose atom types to draw on the screen is an absolute horror. The user must cycle through the
Journal of Chemical Education
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entire periodic table with the space bar or cursor keys until reaching the atom of choice. These problems were enough to discourage my students from using this program. T h e energy minimization routine in DTMM was evaluated hv comnsrine this program to Alchemy I1 &om ~ripos"software on the three molecules deserihed in the tutorial (acetic acid, naphthalene, and cyclohexane). Energy minimization with DTMM is slow. Alchemy performed five iterations for every one in DTMM, bath programs t w k approximately the same number of iterations to minimize the structures. Nor was I fond of the window in the lower corner of the screen which is used to monitor the progress of the minimization. Although the learning curve is substantially higher for Alchemy, the graphics on Alchemy are very smooth: real time rotations, translations, and zooms are commonplace and very fast. Graphics in DTMM were simply not comparable except for space-filling displays. The two programs were equal on this point. However, the DTMM Slideshow is one of the best programs for the PC I have seen in a long time. This stand-alone program supplied with DTMM allows the user to save screen images to be displayed a t a later time. The file format used is also compatible with several desk to^ Oubliabina Oackaees. If one is willing to invest the timi lo create a slideshow (simolv because DTMM is aa slow). theresultsarefantsstir. Making theslid&i; extremely tedious lrut simple, and the satisfactionis well worthit.Thirprogramis truly a major plus to the package. Overall the program is usable, especially for those less experienced with computer aided molecular modelling. I t serves as an easily learned introduction to molecular graphics and energyminimization; however, this is not a package to useif you want to do science. The price of this package is within range of other, better programs. DTMM is just not worth the money. Douglas A. Smith University of Toledo Toledo. OH 43606
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Chemlcal Demonstrations: A Handbook for Teachers of Chemlstry, Volume 3 Bassam 2. Shakhashlri, The University of Wisconsin Press, Madlson, WI. 1989. xx 401 pp. Figs. and tables. 21.5 X 28 cm. $25.00 (20% discount-$20 plus $2.50 shipping and handling-to Instructors who Order directly and enclose payment: Volumes 1 and 2 are available at $20 each: $54.75 for all 3 volumes).
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In this, the third volume in a continuing series of definitive source hooks "aimed at providing teachers of science at all educational levels with detailed instructions and background information for using chemical demonstrations in the classroom and in public lecturer," Profearor Shakhashiri and hircollaborators [Jerrv A. Bell. Glen E.Ilireen, Frederick H: ~ueigens,Rbnald I. Perkins, Rodney Schreiner, Earle S. Scott, Da-
vid B. Shaw, and Worth E. Vaughan, the last two of whom are new to the series) have maintained the exacting standards set in the first two volumes. (See my reviews in J. Chern. Educ. 1985,62, A31; 1986,63, A209.) The wealth of crucial details that often spell the difference between success and failure and the scope, accuracy, conception, and price of this series distinguish it from most other collectionsof demonstrations and render it without peer. The volume is enriched by the inclusion of historical background. References as early as 1664 (Robert Boyle's The Ezperinentol History of Colours) and as late as 1988 are provided. This well-planned, attractive, and oversized volume contains 84 demonstrations, including 147 procedures, all tested at the University of Wisconsin-Madison and elsewhere, ranging in length from 1% pages ("Canned Heat: Alcohol Gels," pp 36k361) to 1Z2Apages YBuffering Action and Capacity," pp 173-185). They are grouped into two chapters-Chapter 8, "Acids and Bases," 32 demonstrations, 195 pp, and Chapter 9, "Liquids, Solutions, and Colloids," 52 demonstrations, 196 pp, each prefaced with detailed 27-page introductions featuring much valuable background material. Shakhashiri's excellent 5-page introductory discussion of pedagogical principles, effective ~resentatianof chemical demonstrations; and practical advice on how to use the book is reprinted from Volume 1. Each demonstration is divided into seven sections-(1) a brief description; (2) materials; (3) procedure, including a new subsection-"Presentatian"; (4) hazards; (5) disposal; (6) discussion (often elaborate); and (7) references. Perennial favorites are included, hut often with elahorate and ingenious variations, e.g., a multiple ammonia fountain involving three flasksand a separatory funnel (pp 9295) and the familiar reaction of copper with nitric acid (Getman, F. H. The Life of Ira Rernsen; Journal of Chemical Education: Easton, PA, 1940; pp 9-10) transformed into a "Coin-Operated Red, White, and Blue Demonstration: Fountain Effect'' replete with Tinkertoys (pp 83-91). Unusual, important demonstrations involve indicators, amphateric elements, differences between acid strength and concentration, acidity in nonaqueous solvents, crystab, polymers, ion exchange, osmosis, and depression af the freezing point and elevation of the bailing point. Many involve environmental concerns such as acid rain and industrial pollution (e.g., "Acidic Properties of Combustion Products of Sulfur, Nitrogen, and Chlorinated Polymers," pp 116 124; "Acid-Neutralizing Capacity of Lake Beds," pp 125-127; and "Clean Air with the Cottrell Precipitator," pp 341-344). For convenience, the volumes are cross-referenced; this volume contains nine references to demonstrations in earlier volumes. The book is virtually free of errors; the most serious that I could find were minor, e.g., saure for Saure (p 5); dihydrogen phosphate, hydrogen phosphate, and hydrogen carbonate (pp 103, 104, and 176). (According to IUPAC Inorganic Nomenclature Rule 6.2, the anion of "acid" salts should he one word); and Barrington, New York for Barrington, New Jersey (p 386). Those of us who regularly use demonstrations in our lectures can rejoice that Professor Shakhashiri's work as NSF Assistant Director for Sci-
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ence and Eneineerine Education has not prevented him from continuing to present us with new volumes in this much needed and well-conceived scrips. George B. Kauffman CaliforniaState University. Fresno Fresno, CA 93740 ~~~~~
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Chemlcal Analysis. Volume 108, Planar Chromatography In the Llfe Sclences Joseph C. Touchstone. Editor. J. D. Wine fordner and I. M. Kolthoff, Series Editors. Wiley: New York, NY, 1990. x 190 pp. Figs. and tables. 16 X 23.5 cm. $59.95.
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The Chemistry of Heterocyclic Compounds. Isoqulnollnes: Part Two F. G. Kathawala, Gsry M. Coppola and Herbeti F. Schuster, Editors. Edward C. Tap lor, Series Editor. Wiley: New York, NY. 1990. viii 541 pp. Tables. 16 X 24.2 cm. $175.00.
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mathematical treatment is presented in boxed sections, which can he omitted on first reading. The hook provides an introduction to the solid state for all interested scientists.
The Biology and Chemistry of Polyamhas: Proceedings of an Argentlne-Japanese Joint Semlnar Buenos Alres, Argentina Aprll 9-12, 1989 Sara H. Goldernberg and Israel D. Algrarr aii. Karen M, Wllliarns, Technical Editor. Oxford University Press: New York, NY. 1990. xiii 244 pp. Flgs. and tables. 15.6 X 23 cm. $60.00 PB.
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This volume derives from an Argentine Japanese Joint Seminar held in Buenos Aires, from April 9-12,1989. The contributions presented here show the current focus of research in aspects of the biology and chemistry of polyamines. Topics for presentation included the involvement of polyamines in metabolic regulation, mammalian cell growth and differentiation. the role of polyamines m microorganisms and viruses. and the design of pulgaminc analuguer.
Monographs Electrophlllc Aromatic Substnution Roger Taylor. Wiley: New York, NY, 1990. xvi 513 pp. Figs.and tables. 15.5 X 23.7 cm. $190.00.
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This book covers all electrophilic aromatic substitutions, one of the 10 or so major classes of organic reactions. It provides comprehensive coverage and critical evaluation of all aspects of the topic, namely mechanisms, classes of reactions, orientation of suhstituents, and reactivity data. References are provided for all significant papers published in the area.
Are You Reading This Journal on Borrowed Time? Surveys show that every issue of the Journal of Chemlcal EducaNon is read by many nonsubscribers. If you normally borrow a colleague's copy or read the Journal in the library, consider that
only $28 a year ($34 foreign)
lnternallonal Unlon of Crystallography Teltts on Crystallography. 1, The Solid State: From Superconduclors to Superalloys Andre Guinierand Rdrni Julllen. Translated from French bv W. J. Duffin. Oxford University Press: ~ e York, w NY, 1989. viii 271 pp. Figs. and tables. 16 X 24 cm. $29.95.
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In this volume, a translation of a French work, the authors show how the mamoscopic properties of solids--electrical, magnetic, thermal, and mechanical--can he understood in terms of such models. The approach is descriptive, and provides the nonspecialist with an up-to-date account of the science of materials. For those who wish to study the subject in more depth, a detailed Volume 67
will bring you your own personal copy every month. You will b e free to read interesting review articles and to gather excltlng Ideas for your classroom at your convenience, when you have the time, not when your colleague or a librarian dictate.
Subscribe to the Journal of Chemical Education Today! use me handy form on the Reader's Inquiry Card-we are sure your colleague won't mind "lending" it to you.
Number 6
June 1990
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