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LIST OF CRYSTALLOGRAPHIC PROGRAMS FOR MICROCOMPUTERS This list was originally for PC clones, but since both Macs and Archimedes are becoming more popular I thought the scope of the list should be widened. There are two parts, crystallographic, and general programs. Are the general programs useful? or shall I leave them out in the next update of this list? I am considering asking one of the Bulletin Boards on the Joint Academic Network to mount this list for more convenient access for you. Please let me know where you think it would be most accessible for you. Please help me to keep the list up to date for crystallographers by supplying news of new programs or comments on the ones listed. They may be good word processing or graphics packages, or teaching programs, for research, or just amusement. Anyone know of an Escher type drawing program for example? Please send me the information suggested below, together with anything extra which you think important, either by e-mail to KMC@isise.rl.ac.uk tel. (0235) 446397 or by snail-mail to Kate Crennell, Rutherford Appleton Laboratory, ISIS Facility, Chilton, Didcot, Oxon OX11 0QX, England -------------------------------------------------------------------- MICRO PROGRAMS LIST Program Name: Program Type or Function: What computer it runs on: Contact Address for details: Cost to academics: Your Opinion of the program: Contributed by: -------------------------------------------------------------------- MICROS PROGRAMS LIST September 93 K.M.Crennell This list was compiled from the most recent information I have received. Help me to improve it by sending further program details, and any opinions, good or bad, you have of these ones listed. The ? following the 'Opinion' indicates programs whose details came from advertisements. CRYSTALLOGRAPHIC INTEREST ALCHEMY II: molecular modelling for the Desktop IBM PC or compatible Computer:IBM PC AT,XT, PS/2 minimum 512Kbyte memory, hard disk, EGA graphics board, IBM or Microsoft mouse and driver MAC version coming soon Details: The Sales Office, Evans & Sutherland Computer Ltd, Suite F, Centennial Court, Easthampstead Road, Bracknell, Berks RG12 1NN Cost to academics: 300 pounds (excluding VAT) Opinion:Recommended by Dr. B.J.Sutton, King's College, London 'We use it extensively for teaching Biochemistry and Biophysics courses, and in my opinion it is considerably better than DTMM, It has at least all the functions of DTMM, but is much easier to use. ATOMS: atomic structure display software, includes molecules, polymers and crystals, and an optional library of silicate structures. Allows various polyhedral representations, includes symmetry operations, optionally plots the unit cell position. Direct Postscript printer output and EPS files, later versions can read files in the Cambridge Crystallographic Data Centre Format Computer: IBM PC/XT/AT, PS/2 and clones, Mac Details:Shape Software, 521 Hidden Valley road, Kingsport, TN 37663 USA Cost: $395 + $60 for the silicate structures. Opinion: Recommended by Dr.D.Waters, Earth Sciences, Oxford who published a review in Terra Nova 1991. He was impressed by the flexible control over the image, both on-screen and hardcopy, and found it much easier to use than the mainframe/workstation program SHAKAL. Particularly useful for inorganic materials and minerals. AUTOSCRIBE publish scientific software and computer based training programs on various topics of interest to chemists, including analytical science, laboratory resource planning, spectroscopy, chromatography, synthesis, organic nomenclature, NMR techniques 'Introduction to Crystallography' for an Apple II Computers: depends on the program as does cost Details: Autoscribe Ltd, 7 Hawkes Close, Wokingham, Berks RG11 2SZ tel (0734) 787917 Opinion: J Chem Ed Vol 63(9) A233 (1986) BALL & STICK, 3D molecular graphics package designed for Apple Mac, uses pull down menus and mouse, has flexible data import, presentation quality output to PostScript or other Mac packages e.g.QuickDraw. Five plot styles include dotted spheres. Bundled with Hypercard stack MovieMaker for animation. Computer: Apple Mac with at least 1MB RAM, includes Mac Plus and all subsequent releases Details: Cherwell Scientific Publishing, The Magdalen Centre, Oxford Science Park, OXFORD, OX4 4GA tel +44 (0)865 784800 fax +44 (0)865 784801 Cost: In UK 249 pounds +VAT + p&p academic and bulk discounts available Opinion: Needs a colour (or grey level) screen to do it justice. Better for organic molecules than minerals. CHEMMOD II MOLECULAR MODELLING, structure building with the usual variety of displays, allows interactive manipulation of 3D models, has Newton Raphson force field minimiser. Computers: Apple Mac II with either A/Os or A/UX operating system Archimedes RISC OS PC clone, MS/DOS maths co-processor, EGA or VGA graphics Details: Fraser Williams (Scientific Systems), London House, London Road South, Poynton, Cheshire SK12 1YP tel (0625) 871126 Cost: for Mac 1,000 pounds, for PC 500 pounds exclusive of VAT Archimedes ? prices on application to supplier Opinion: ? details from publisher's glossy ChemWindow V2.0 drawing program for chemical structures Computers: IBM PC with Microsoft Windows, or Mac Plus or greater Details: Cherwell Scientific (see under BALL & STICK above) Cost: to academics 199 pounds Opinion: ? CRYSTALS, a complete menu driven package for interactive X-ray Crystallography. Has sophisticatd crystallographically orientated graphics (with thermal ellipsoids and mouse driven control, including labelling), and hardcopy to a file in POSTSCRIPT format. Computer: IBM PC 386/387 or 486 with 8Mbyte memory and 20 Mb free hard disk Details: Dr.D.Watkin, Dept Chemical Crystallography, University of Oxford, Cost: Currently free to academics in exchange for testing and error reporting (See June 91 'Crystallography News' page 58) Opinion: Contains almost all the features in SHELXL93, plus many others, with a menu interface suitable for teaching beginners. CRYSTAL STRUCTURE and LATTICE ENERGY for secondary schools and 'A' level Computer: BBC micros and RM380z and 480Z Details: Science Education Group, University of York, York YO1 5DD Cost: 11.21 pounds Opinion: School Science Review Vol 67(240) 660-1 (1986) DATALYST II: Chemical database management for a PC. Uses dBase III + IV file format for non-structural data linked to structures drawn with their Molecular Presentation Graphics(MPG) program, a chemical diagram editor. Computer:IBM PC XT, AT or PS/2 640Kb RAM DOS 3.1 or higher Mouse required also a version for Microsoft Windows 3.0 Details: Hawk Scientific Systems Inc (Sorry no further details, can anyone supply them for me?) Cost: Single User 590 pounds (August 1990) DIFFRACT 1.3: Plots electron diffraction patterns (SAD,CBED, Kikuchi patterns) diffractometer traces, steroegrams, 2-D, 3-D structure projections Computer: Macintosh (Plus-FX) Details: Microdev. Software, 3120 NW John Olson Ave, Hillsboro Oregon 97124 U.S.A Cost to academics: US$ 499 Opinion: Very versatile. Works for all crystal systems. Diffraction part works well; will also take account of double diffraction. If atomic coordinates (or GEPs) are entered, it takes account of systematic absences of space group. Can calculate structure factors, angles between planes and directions, d spacings etc. Stereographic projections plot plane normals, or zone directions, but cannot plot e.g. plane normals with a zone axis at the centre. Has a occasional problems with the 'print' command and the 2 and 3-D structure projections. Contributed by: P.E.Champness, Dept Geology, The University, MANCHESTER M13 9PL DESK TOP MOLECULAR MODELLER:(DTMM) molecule drawing program allows synthesis of new compounds, rotation of molecules etc. Also the DTMM Structure Library, about 100 structures in each disc. Biochemistry, Organic, and Inorganic Chemistry available now. Extra utilities with version 2.0: PROTIN, converts data from the Brookhaven Protein Data bank to DTMM Symmetry Operator Program, applies space groups and symmetry operators to generate crystals and lattices of inorganic materials. Computer: IBM PCs XT, AT or PS/2 with 512K RAM optional maths co-processor, HPGL compatible plotter PostScript files with version 2.0 Details: Oxford Electronic Publishing tel (0865) 56767 ext 4278 Oxford University Press, Walton Street, Oxford OX2 6DP Cost: Version 2.0 295 pounds +VAT site license available Also a cheaper (100 pounds) version for schools PROTIN 60pounds, Symmetry Operator program 150pounds Opinion: (version 1) useful program, data formats could be simpler, mainly for organic molecules, probably better for teaching than research ENGINEERING MATERIALS SOFTWARE SERIES: a collection of programs for the teaching of various topics in materials science, including 'Atomic Packing and Crystal Structure', 'Point and Space Groups', 'Dislocations','3D viewing of Polymeric and Small molecules' Educational level roughly 1st year University/ 'A' level Computer: IBM PC and BBC micro 'Atomic Packing' also on Archimedes Details: The Institute of Materials, tel (071) 976 1338 Cost: about 75pounds per program in March 92 (PC versions, others cheaper) Opinion: Good for teaching or individual study, not for research ISIP, IBM-SIEMENS INTERFACE PROGRAM: controls the data collection of a Siemens D500 powder diffractometer. Computer: IBM PC/XT/AT with 'Scientific Solutions' Lab Tender card Details: Dr. K.D.Rogers or D.W.Lane, Royal Military College of Science, Shrivenham, Swindon, Wilts SN6 8LA tel (0793) 785399 Cost to Academics: public domain Reference: J.Powder Diffraction (1987) vol2 no 4 227-229 Library of Physical Chemistry Software. written to accompany P.W.Atkins textbook on 'Physical Chemistry' as a teaching aide. Computer: IBM PCs and BBC microcomputers Details: Oxford Electronic Publishing tel (0865) 56767 ext 4278 Opinion: ? METAL and IONIC STRUCTURES plots of the 3 crystal structues and unit cell types relating to metals, and features of 3 ionic compounds using ball and stick and space filling models. For secondary level Computer: PC, various models of BBC micro, Archimedes, RM nimbus Details: AVP, School Hill Centre, Chepstow, NP6 5PH tel: 0291 625439 MOLDRAW a program for graphical manipulation of molecules on a PC (see J.Appl. Cryst 21, 75 1988 Ugliengo, Borzani, Viterbo) Details: P.Ugleingo, Dipartimento di Chimica Inorganica, Universita, Via P,Gloria 7, I-10125 Torino, Italy email Ugliengo@it.unito.ch Cost: small handling charge to academics MOLECULAR STRUCTURES IN BIOLOGY: a reference tool on compact disc for exploring molecular structures. It contains mixed text, data and images including computer generated pictures of the structures in the Brookhaven Protein Data Bank, a central index, and list of references. The editorial board is Dr.C.K.Prout, Dr.R.Diamond, Dr.T.Koetzle and Prof J.S.Richardson Computer: IBM PS/2 model 70 or 80 or compatible, 6Mbytes RAM 70Mbyte hard disc. Microsoft PS/2 mouse. OS/2 operating system 1.2 Details: Oxford University Press (see DTMM above) Cost: (provisional) 1,500 pounds Opinion: ? details from the supplier NEMESIS: interactive molecular modelling on the Apple Mac and IBM PC Computer: Apple Mac II, IIx, IIcx, IIci, SE/30 IBM PC details coming Details: Oxford Molecular, Terrapin House, South Parks Road, Oxford OX1 3UB tel (0865) 272940 Academic Cost: 250pounds individual license, cheaper for UK academics if purchased through CHEST. Opinion: ? Information from supplier 'Oxford Molecular was founded in June 1989 as part of the University of Oxford, with the aim of commercialising academic software in the molecular sciences. Academics placing their code through the company benefit directly from sales royalties and research grants.' Thus they hope to make software cheaply available to academics and at the same time share algorithms with industry for a beneficial effect on the whole computational chemistry software market. PCPDFWIN search and retreival program for the International Center for Diffraction Data database on CD-ROM PERIODIC PRECIPITATION - a microcomputer analysis of Transport and Reaction Processes in Diffusion Media, with software development. Has simulation programs. accompanies the book of the same name sold by Pergammon Press Computer: IBM PC clones Details: of software from The Carnation Press, PO Box 101, State College, Pennsylvania, USA 16804 Opinion:? notes from publisher's glossy PSIGEN - chemical structure diagram creation, manipulation and display with an output option allowing incorporation into documents. Computer: IBM PC, PS/2 and clones Apple Mac version coming Details: Hampden Data Services, Foxcombe Court, Wyndyke Furlong, Abingdon Business Park, Abingdon, Oxon OX14 1DZ Opinion ? SHAPE crystal morphology software, will draw any single crystal, and most twins and epitaxial intergrowths Computer: IBM PC/XT/AT, PS/2 (DOS), Macintosh, Apple II Details: Shape Software, 521 Hidden Valley road, Kingsport, TN 37663 USA Opinion: ? SHELXL93 a PC version of SHELX-92, a Fortran77 program for the refinement of crystal structures from X-ray or neutron diffraction data, designed for single crystal data from small structures ( 1-1000 unique atoms) at atomic resolution Details: Prof G.Sheldrick, Institut fuer Anorg. Chemie, Tammannstrasse 4, D-37077, Goettingen, Germany FAX: +49 551 393373 email: gsheldr@shelx.uni-ac.gwdg.de Cost: to commercial firms a site license is DM 4999 currently free to non-profit making institutions TEXCAM: simulates diffraction patterns as produced by a cylindrical, thin film texture camera. Computer: IBM PC/XT/AT or compatible Details: Dr. K.D.Rogers, Royal Military College of Science, Shrivenham, Swindon, Wilts SN6 8LA tel (0793) 785399 Cost: Public domain Reference: J.Appl. Cryst. (1990) Vol 23 Aug edition XTAL3.2 A portable software package for all small molecule and macromolecular crystallographic calculations. Computer: A special version is available for IBM/PC computers with minimum specifications: IBM AT or compatible; 536 Kb memory available to the user; maths co-processor; MS-DOS or MS-OS/2; MS Fortran-77 version 5.0; 20Mb disc storage. Details: Prof. S.R. Hall, Crystallography, University of Western Australia, Nedlands 6009, Australia. Fax: (61 9) 380 11 18 E-mail: syd@crystal.uwa.edu.au Academic Industrial Cost: Initial distribution package (2 years) $1250.- $2500.- Maintenance agreement (2 years) $ 500.- $1000.- Aditional documentation: Reference Manual $50.- User's Guide $20.- SOFTWARE DIRECTORY and Information Computers in Teaching Initiative CTICHEM@UK.AC.Liverpool 1992 Directory of Chemistry Software price 20pounds +5 pounds postage edited by W.Warr, P.Willet, G.M.Downs publisher: Cherwell Scientific (for details see BALL & STICK above) GENERAL INTEREST PROGRAMS 1. Control Of Substances Hazardous to Health (COSHH) programs CamHealth - a COSHH management system for employers, including a hazards database, records of work activities and employees monitoring and safety training. (Details from AutoScribe address above) Opinion: ? COSHH Companion- a training program explaining the COSHH regulations (Details from Autoscribe) Opinion: ? HAZDATA a database with classification of hazards, toxicity data, safety precautions, occupational exposure limits, monitoring requirements etc. Computer: IBM PC clone with about 4 Mbytes disc storage Details: National Chemical Emergency Centre (HAZDATA),B7.22, Harwell Laboratory, Oxon OX11 0RA tel. (0235) 432919 Opinion: More chemicals in the database than that of SafeChem, but difficult to extract their reports from the standalone PC and edit in our local details. When I saw a demo some years ago it could not display formulae with subscripts, nor search on formula, and fuzzy searches on name had to start from the beginning of the name. Cost: about 800 pounds in 1989 SAFECHEM II - a chemical hazard information program adapted for UK legislation, including a database of the 1000 most commonly used chemicals, ability to add your own new materials, a report generator for fact sheets with first aid details, toxicity information, precautions for use etc., and a laboratory recording scheme for management of hazardous materials Computer: IBM PC preferably with hard disc Details: Sergeant Safety Supplies Ltd, P.O.Box 78, Kegworth, Derby tel (0509) 672656 DE7 2XT Opinion: Easier to use, with better reporting features than HAZDATA but not enough chemicals in the database for our environment where users bring samples for analysis on ISIS our spallation neutron source. Cost: in 1989 3000 pounds, may be rented more cheaply 2. GRAPHICS and CURVE FITTING AXUM All the usual graph types, 1,2 3Dplots, statistical analysis, data editor, built-in programming language, history log of operations import ASCII files or from other packages, export PIC, HPGL, Encapsulated PostScript Computer: IBM PC or clone, DOS 3.0 or higher Details: TriMetrix Inc, 444 NE Ravenna Blvd, Suite 210, Seattle, WA 98115 U.S.A tel: 1-800-548-5653 Fax: 206 522 9159 Cost: $500. + shipping costs academic discount available DADiSP 3.0 Uses a graphics worksheet to display 1,2,3,4D graphics in multiple windows, includes Fourier transforms, peak analysis, statistical and matrix operations Computer: IBM PCs and SUN, DEC, HP etc. workstations running X-windows Details: Adept Scientific Micro Systems Ltd, 6 Business Centre West, Avenue One, Letchworth, SG6 2HB tel: (0462) 480055 fax (0462) 480213 Cost: varies with computer between 1000 and 3000 pounds EASYPLOT II graph plotting and data analysis, xy plots, contour maps poler plots, 3D fishnet surfaces, 3D scatter plots, bar charts Computer: IBM PC Details: Cherwell Scientific (see BALL & STICK above) Cost: 250 pounds GRAFTOOL 1,2,3D graph plotting, intelligent cursor to read our data points, curve fitting, unlimited zoom and rotation, multiple axes in linear log or probability scales, scientific spreadsheet compatible with Microsoft Word, dotmatrix, lasr, inkjet, PostScript output Computer: IBM PC with DOS 3.0 or higher Details: Adept Scientific Micro Systems (see DADiSP above) Coast: 395 pounds little discount for academics or quantity INTERACTER a FORTRAN callable library of graphics routines for graph plotting and display of 2 and 3 dimensional data and surfaces Computer: IBM PC, Archimedes, and larger computers running UNIX, PRIMOS VAX/VMS Details: Interactive Software Services, Polyhedron Software Ltd Magdalen House, Standlake, Witney, Oxon OX8 7RN Cost: varies depending on system, about 100 pounds for smallest Opinion: Makes your graphics portable across mainframes and micros, but expensive for mainframes when compared with the CHEST deal on UNIRAS GINO-F The mainframe subroutine library and associated programs GINOGRAF, GINOSURF, VIEWGRAF, VIEWSURF, HERSHEY+ Computer:IBM PC or Archimedes Details: Bradley Associates Ltd,Manhatten House, Crowthorne, Berks RG11 7AT tel (0344(779381 Cost: with educational discount, excluding VAT, 1320 pounds Opinion: ? I have seen a poor demo on the Archimedes. 'Interacter' above is much better value for money P-GKS an implementation of GKS, the ISO standard for 2D graphics programming callable from FORTRAN, other versions coming. Computer: IBM PC clones running under MS/DOS Details: Roy Middleton, Edinburgh University Computing Service. tel (031) 667 1081 ext 2632 e-mail R.L.Middleton@UK.AC.Edinburgh Opinion: ? PGPLOT a Fortran subroutine package for drawing simple scientific graphs on various display devices, available via anonymous FTP Computer: VAX/VMS, UNIX, PC running MSDOS Details: Tim Pearson, Astromony Dept, Caltech 105-24, Pasadena, CA 91125, USA tel +1 818 356-4980 email BITNET: TJP@citdeimo INTERNET: TJP@deimos.caltech.edu Cost: in the Public Domain TABLECURVE: Curve fitting software with data manipulation facilities and graphical output with zooming and several types of axes including log Computer: IBM PC 640K memory, hard disc and one floppy required maths co-processor optional Details: Jandel Scientific, Schimmelbuschstrasse 25, D-4006 Erkrath 2 Germany tel. 0 2104 /36098 3. NUMERICAL LIBRARIES NUMERICAL RECIPES in FORTRAN (or C, Pascal, BASIC) which accompany the books of the same name published by Cambridge University Press Computer: PC or Mac Details: Science Publicity Department, Cambridge University Press, The Edinburgh Building, Cambridge, CB2 1BR, England Cost:varies with the language, about 25 pounds
Please send your comments and your suggestions to Yves Epelboin, epelboin@lmcp.jussieu.fr .