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CCP14

Methods, Problems and Solutions

Available Software for Crystal Structure Drawing and Visualisation

The CCP14 Homepage is at http://www.ccp14.ac.uk
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Known Freely Available Software:

Additions/Corrections/Changes Welcome

2
  • ATOMS Windows and Mac
    • Eric Dowty (dowty@shapesoftware.com)
    • GUI Interface.
    • Commercial program.
    • Can import a wide variety of file formats.
    • Can handle drawing polyhedra and ball and stick atom drawings
    • Can output variety of graphical output formats; VRML, etc.
    • Home web site at http://www.shapesoftware.com
    • [CCP14 UK Web Mirror]

  • Crystal Maker - Mac
    • Ball and stick; polyhedral structures.
    • GUI, intuitive interface.
    • Export video and QTVR
    • Commercial. Demonstration version is downloadable.
    • Home web site at http://www.crystalmaker.com/
  • Diamond for MS-Window
    • (webmanager@crystalimpact.com)
    • GUI Interface.
    • Commercial program - downloadable demo version.
    • Can import a wide variety of file formats.
    • Can handle drawing polyhedra and ball and stick atom drawings
    • Can output variety of graphical output formats; VRML, etc.
    • Home web site at http://www.crystalimpact.com/diamond/Default.htm
    • [CCP14 UK Web Mirror]
  • GRETEP (Grenoble Thermal Ellipsoids Plotting Program) for MS-Window
    • Jean Laugier and Bernard Bochu (jean.laugier2@wanadoo.fr)
    • GUI Interface. Powerful Custom atom labelling using Windows fonts - saving this information into the Gretep file to be reloaded at a later date; Click and drag structure rotation and translation; Editing of the structure, cell, spacegroup information via a GUI Menu. Can open Shelx, Powder Cell and Lazy Pulverix files; Perform Mean Plane Determination; Custom Addition and Deletion of Bonds via point and click; Point and click edit atomic positions, cell and spacegroup; Point and click enabling/disabling of symmetry operators to examine effects of spacegroup symmetry Click and drag structure rotation and translation; Putting in a custom number of molecules, atoms and bonds - and saving this information into the Gretep file to be reloaded at a later date; Export fully scalable Windows Meta Files for importation into other software; Change atoms from isotropic to anisotropic and visa versa; Relocate the centre of rotation by clicking on a selected atom; Handles organic, organometallic and inorganic/ionic structures. Gretep can be passed a structure file via a command line so can be spawned by other software;
    • Can import Shelx, CIF, LazyPulvarix and Powder Cell files
    • Download at http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
    • [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

    • Tutorials page on Gretep: CCP14 Based GRETEP Tutorials
  • JAMM (Java Molecule Modeler) - Indiana University Molecular Structure Center Java Applets
    • John N. Huffman (huffman@indiana.edu)
    • Home web site at http://www.iumsc.indiana.edu
    • Includes:
      • Reciprocal Net web site
      • Java for Crystallography and Mineralogy
      • IUMSC FTP site information:
  • Mercury
    • Cambridge Crystallographic Data Centre (support@ccdc.cam.ac.uk)
    • PC Windows, Linux Intel, Solaris Sparc and SG IRIX
    • Home web site at http://www.ccdc.cam.ac.uk/prods/mercury/index.html
    • Includes:
      • full range of structure display styles, view directions, colours and structure manipulations
      • location and display of hydrogen bonding and other short contacts
      • ability to build and visualise a network of contacts
      • packing diagrams of single and multiple cell contents
      • measurement and display of geometrical parameters
      • display of centroids, least-squares mean planes and Miller planes
      • ability to generate and display slices through a crystal in any direction
  • VEGA Windows, AmigaOS and UNIX/Linux
    • Giulio Vistoli & Alessandro Pedretti (giulio.vistoli@unimi.it)
    • VEGA was developed to create a bridge between most of the molecular software packages, like Quanta/CHARMm, Insight II, MoPac, BioDock, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules.

      The most important features implemented in VEGA are:

      • Several file formats supported for input and output.
      • Multiple files load for assemblies creation.
      • Atomic charge attribution.
      • Force field attribution.
      • Calculation of molecular surfaces.
      • Calculation of ligand-receptor interaction energy.
      • Evaluation of logP and lipole.
      • Dynamic trajectory analysis.
      • Molecule solvatation.
    • Home web site at http://users.unimi.it/~ddl/

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