Commission on Crystallographic Computing

Compcomm Newsletter No 7. November 2006

(version updated 6th to 9th June 2008)

(Seventh issue with the theme of "Understanding Crystal Structures")

(This issue's editors - Simon Parsons and Lachlan Cranswick)

Downloading the Newsletter

Click to download Compcomm Newsletter No 7 as an Adobe Acrobat PDF file (9.7 Meg) (version updated 6th to 9th June 2008)

Articles/features in this issue

  • IUCr Commission on Crystallographic Computing
  • Advert for the Seventh Canadian Powder Diffraction Workshop
  • Understanding Crystal Structures:

    • Multipurpose crystallochemical analysis with the program package TOPOS - Vladislav A. Blatov
    • The XPac Program for Comparing Molecular Packings - Thomas Gelbrich
    • The Pixel module of the OPiX computer program package: affordable calculation of intermolecular interaction energies for large organic molecules and crystals - Angelo Gavezzotti
    • Quantifying the Similarity of Crystal Structures - René de Gelder
    • Topological analysis of crystal structures - Oleg V. Dolomanov
    • On the Detection of Solvent Accessible Voids in Crystal Structures with PLATON/SOLV - Anthony (Ton) L. Spek
  • Other Articles :

    • The charge flipping algorithm: a powerful and universal tool for the a priori solution of crystal structures in any dimension - Gervais Chapuis and Lukas Palatinus
    • cctbx news - Ralf W. Grosse-Kunstleve, Peter H. Zwart, Pavel V. Afonine, Thomas R. Ioerger and Paul D. Adams
    • An integrated three-dimensional visualization system VESTA using wxWidgets - Koichi Momma and Fujio Izumi
    • Visual Graphic Library VGLIB5 for Crystallographic Programs on Windows PCs - Kenji Okada, Ploenpit Boochatum, Keiichi Noguchi and Kenji Okuyama
    • Notes on the calculation of the derivatives for least-squares crystal structure refinement - Riccardo Spagna (version updated 6th to 9th June 2008)
  • Calls for contributions to Newsletter No. 8

Call for Contributions to the Next CompComm Newsletter

The eigth issue of the Compcomm Newsletter is expected to appear around November of 2007 with the primary theme to be determined. If no-one is else is co-opted, the newsletter will be edited by Lachlan Cranswick.

Contributions would be also greatly appreciated on matters of general interest to the crystallographic computing community, e.g. meeting reports, future meetings, developments in software, algorithms, coding, historical articles, programming languages, techniques and other news.

Please send articles and suggestions directly to the editor.

Lachlan M. D. Cranswick
CNBC, National Research Council of Canada,
Building 459, Station 18,
Chalk River Laboratories,
Chalk River, Ontario,
Canada, K0J 1J0

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