LIST OF CRYSTALLOGRAPHIC PROGRAMS FOR MICROCOMPUTERS
LIST OF CRYSTALLOGRAPHIC PROGRAMS FOR MICROCOMPUTERS
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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
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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:
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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 .
