Shape Software - latest versions and prices 20 May 95
ATOMS is a program for three-dimensional representation
of all types of atomic
structures, including crystals, polymers and molecules.
The standard display mode can show ball-and-stick, wire-frame, interpenetrating atoms (space-filling) or coordination polyhedra, or combinations thereof. The new thermal ellipsoid mode makes drawings in the stype of ORTEP. Drawing features include shading, front-to-back fading, stereopairs and perspective. Supports multiple structure fragments, isolation of molecules, full use of symmetry, several boundary options, importation of files. Windows and Mac versions have completely graphical user interface; DOS version has interactive keyboard user interface.
**Windows V3.1. ($395) Requires 80386 or later processor, 4MB total memory.
**Macintosh V3.1. ($395) Includes 68K and PowerMac editions.
Requires about 2.2MB available memory, color Quickdraw.
**DOS V2.3. ($395) Includes both 16- and 32-bit editions to run on almost
any PC-compatible. Thermal ellipsoids are only in the 32-bit edition.
**Libraries for ATOMS:
13 Basic Inorganic Structures ($40).
25 Silicate Structures ($60).
120+ Mineral Structures - includes all structures in two preceeding
libraries ($120).
SHAPE is a program for drawing external morphology of
crystals, and also sections
of crystals (Windows and DOS versions). It will draw any single crystal and most
twins and epitaxial intergrowths. You enter the crystal axis lengths and
angles, the symbol for the crystal class, and one face of each form (symmetry
equivalent set). The crystal can be rotated, scaled, twinned, etc. A stereonet
can be displayed with the crystal, or stereopairs may be drawn automatically.
Screen display and hard copy of even complex, interpenetrating intergrowths may
be made in final finished form, with no extraneous lines.
**Windows V5.0, Professional Edition ($295) includes sections/growth-zones and
quasi-crystals.
**Windows V5.0, Standard Edition ($195) lacks these things but is otherwise the
same.
**DOS V4.2, Professional Edition ($295) includes sections/growth-zones and
quasi-crystals.
**DOS V4.2, Standard Edition ($195) lacks these things but is otherwise the
same.
**Macintosh V4.2 ($245). Similar to Windows Standard Edition. Includes 68K and
PowerMac editions.
**Library of over 700 crystals for SHAPE, based on crystal models designed by P.
Groth ($100). Includes book with all drawings.
Details from:
Shape Software
521 Hidden Valley Road, Kingsport, TN 37663, USA
Phone (615) 239-4771
Fax (615) 239-6360
or (615) 239-3003
Email [email protected]
Sorry, no home yet on the world wide web.
Ball & Stick: 3D visualisation of molecular models (Mac only) Mol2Mol:
conversion of 25 molecular file formats with simple graphical display, (PC
Windows) Contact: Cherwell Scientific Publishing Ltd, The Magdalen Centre,
Oxford Science Park, OXFORD, OX4 4GA, UK tel: +44 (01865) 784800
fax: +44 (01865) 784801 email: [email protected]
Ca.R.Ine Crystallography (Version 3 Sept. 1994 program and documentation is available in English or French) for Windows or Macs. Interactive software shows rotations, projections, Bravais lattices, Space Groups, coordination polyhedra, visualisation of point defects, etc Multiple window can be opened showing X-ray powder diffraction, reciprocal lattices, electron diffraction patterns and stereographic projections. A demo (specify English or French) is available in exchange for testing and comments. Please send a 3.5" floppy disk, with your return address and packaging to: Cyrille Boudias, CaRine Crystallography, 17 Rue du moulin du roy, 60300 SENLIS, France tel: +33 44.53.29.48 email: [email protected]
Chemistry in Britain: published an advertising supplement on computer aided chemistry on all types of computers in their March 1995 issue, including databases, modelling, spreadsheets, chemical drawing etc. from the following companies:
SYNOPSYS tel: 0113 245 3339 TRIPOS tel: +44 344 300 144
BIOSYM tel: 01256 817577 FRASER WILLIAMS tel: 01625 871126
JANDEL Scientific tel: 0800 89 4982 CAS tel: 0800 89 6626
PERKIN ELMER (no phone given) multi-media microspectroscopy
HAMPDEN DATA SERVICES tel: 0181 441 7495
mc2 tel: 0171 794 7898 Kekul� for Windows and Macs
No prices were given; some of these packages appeared too complex for
student use in an undergraduate teaching environment, but may be useful in
research.CRYSTALS 'Crystals' together with SIR92 forms a unified X-ray crystallography package, including full graphics with colour PostScript output. It has both menu and command-line input, extensive documentation and 2 data sets for complete worked examples. It runs on a PC or clone, which requires an Intel 486DX processor, 8Mb memory, and 10Mb available hard disk.
Details from:
Dr D. Watkin, Chemical Crystallography Laboratory,9 Parks Road,
OXFORD OX1 3PD, England
email:[email protected]
updated 20 June 1995
DTMM DeskTop Molecular Modeller for PCs with optional structure libraries, about 100 structures per library for biochemistry, organic and inorganic chemistry. Also has utilities and symmetry operators to generate crystals and lattices of inorganic materials. Simpler (and cheaper) version for secondary schools. Contact: Oxford Electronic Publishing, Oxford University Press, Walton Street, OXFORD OX2 6DP, UK +44 (01865) 56767Engineering Materials Software Series, including 'Atomic packing and Crystal Structure', for PCs, Acorn, and BBC micro. Contact: Institute of Materials, Marketing Department, 1 Carlton House Terrace, LONDON SW1Y 5DB, UK tel: +44 (0171) 834 4071 fax: +44 (0171) 839 2078
P.C.Convolute graphically demonstrates the convolution operation. A demo version can be downloaded via anonymous ftp from 131.151.4.11 (file name /pub/pc_conv.zip). Academics can get a full version from Dr.Kurt Kosbar, 117 Electrical Engineering Building, University of Missouri - Rolla, Rolla, Missouri, USA 65401 tel: (314) 341-4894 e-mail: [email protected]
PhysDemos, from the Physics Dept. University of Glasgow, includes !Lattices a description of common lattices, and !Bucky several display forms of the molecule C60 which can be interactively rotated. From the UK Higher Education National Software Archive, HENSA, email: [email protected]
Symmetry A program from Birkbeck College providing a self-paced tutorial (with self-assessment) on 'Symmetry in Point Groups and Lattices' as applied to crystallography. Runs on a PC with MS-Windows.
Space Groups for Windows: a new PC package for Windows has details for all 230 space groups, helps to teach students about space groups, design solid state materials, visualise symmetry operations and Wyckoff positions with 3-D graphics and build crystals interactively. From: Atomic Softek, 201 Jackson St.W. Suite 604, Hamilton, Ontario, Canada L8P 1M2 email: [email protected]
XR95 Steffen Weber Software: a set of PC programs which do not need Windows.
Polyhedra: displays polyhedra derived from crystallographic point groups Periodic table viewer with database. Dual method tiling generator for quasi - crystal symmetries 5,8,10,12. Vector-space viewer, allows visualisation of geometrical relationships in 3,4,5,6 dimensional space Display of 3D diffraction patterns useful for the understanding of the concept of reciprocal space.Steffen has given a copy of these programs to the BCA for educational use, we will be sending them to HENSA shortly, and will make copies on receipt of a blank PC disk and stamped, addressed return packaging. Contact [email protected] for further details.Last updated 2 May 1995