Collaborative Computational Project Number 14

(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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What's New


Archive of the CCP14 website development
Friday 20th June VESTA, a new 3D visualisation software for structural models and electron/nuclear densities has just been released. VESTA runs on Windows, Mac OS X and Linux and it is free for non-commercial use. It supports a multitude of file formats for input and output, though no direct Pov-Ray output. Further information and to download can be found at this website.
Friday 10th May 2008 Andrew Wills has released an updated version of VaList. It is a tool for Bond Valence Calculation and Listing. Running Windows it performs the calculations using bond information generated by FullProf (*.out), GSAS (Disang), the ICSD (*.cgi) and in CIF form. Notable features include the ability to refine the occupancies and oxidation states of mixed sites. Please visit the website
Tuesday 11th March 2008 Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF.
The GSAS homepage has been updated to include a rigid body sub menu.
Wednesday 27th February 2008
  • Sorry about disruption to services. There was a power failure the night of 26/02/08
  • Alexey Nikitin has released the Ascalaph program series for quantum chemistry and molecular modeling. Follow this link Ascalph for more information. Alexey's releases are listed under CCP14 program repository
    Thursday 10th January 2008 Services are running as normal.
    Sunday 6th January 2008 Please be aware that the CCP14 server will be closed down for a number of hours whilst we carry out maintenance. Hopefully this should be no more than 24 hours. However, the CCP14 wiki site will be removed. An alternative will be sought in the near future.
    Tuesday 13th November 2007  A new version of GSAS has been released for Windows, Mac OSX 10.4, and Fedora Core 5. Please go to the GSAS home page to download the latest versions - GSAS. To see the new changes made please refer to GSASnews.Please contact Bob von Dreele with any bugs, errors and features you find with the latest edition
    Friday 28th September 2007  A new version of GSAS has been released for Windows, Mac OSX 10.4, Red Hat Enterprise and Fedora Core 5. Please go to the GSAS home page to download the latest versions - GSAS. To see the new changes made please refer to GSASnews
    Wednesday 8th August 2007  Two projects have been recently updated: SARAh and diffpy
    • SARAh for magnetic structure analysis can now be downloaded from the website http://www.chem.ucl.ac.uk/people/wills/index.html.
      SARAh contains two programs: SARAh Representational Analysis to calculate allowed magnetic structures, and the result is then used in SARAh Refine which plugs into GSAS and Fullprof to refine the magnetic diffraction data. Please contact Andrew Wills for further information. A brief summary of the project is listed under downloads.

    • The CCP14 web page on Pair Distribution Function software has been updated to reflect that the Billinge group have released two new programs; PDFfit2 and PDFgui to replace PDFfit. Please refer to their new website at http://www.diffpy.org/ for further details.

    Wednesday 18th July 2007  The following new links and updates have been added
    Thursday 5th July 2007 
    • The new version of GSAS is available for the Mac OSX 10.4 Intel - from the CCP14 GSAS homepage.
      To view the most recent GSAS news follow this link GSAS news. This GSAS version for Mac OSX 10.4 Intel is beta, please email Bob von Dreele with any problems found with the software.
    • Installation instructions are provided at the CCP14 GSAS homepage. The X11 packages will have to be installed beforehand and it is recommended to install Brian Toby's GSAS+EXPGUI Mac OSX 10.4 Intel version first. Then install the new Mac OSX 10.4 Intel gsaskit to replace the GSAS executables. Both programs can be downloaded from the CCP14 GSAS homepage. A summary of changes and requirements are listed at this link gsasMacOSX10_4Intel

    Monday 18th June 2007 
    • The launch of WikiCCP14!!
      It is still very much at an early stage, but is now up and running. Please feel free to make your contributions, in particular for tutorials, examples and installation instructions for crystallographic software.
      We weclome any contribution to help those in the field of crystallography. WikiCCP14
    • A new version of GSAS is available for both Windows and Linux - GSAS homepage.
      To view the new changes refer to the web page, GSAS updates

    Monday 11th June 2007 
    • The launch of the WikiCCP14!!
      It is still very much at an early stage, and please wait until it is up and running. Please make your contributions, in particular for tutorials, examples and installation instructions for crystallographic software, though any contribution to help those in the field of crystallography is most welcome. WikiCCP14
    • The Reverse Monte-Carlo suite of programs has moved to ISIS and CCP14 provides links to this new project, RMC. This suite of programs is geared towards modelling the structures of disordered materials from many experimental techniques. The contact for this project is Matt Tucker

    Thursday 3rd May 2007 
    • A new version of GSAS is available for Windows and Fedora-5 (Linux). New version for Mac OSX and Red Hat Enterprise will follow soon... GSAS
    • GSAS updates are:
      • A new record in the .EXP file has been defined: HSTnn NFOBS the number of observed reflections for each phase in a histogram.
      • REFLIST now can prepare a hkl file suitable for the protein software CNS.

    Thursday 26th April 2007 
    • The BCA spring meeting was held last week at the University of Kent, Canterbury. At the meeting Sir Roger Penrose delivered a fine Bragg lecture entitled "Quasi-Crystals and Non-local Assembly: A Quantum-Theory foundations issue?" Explaining the origins and showing experimental realisations of his tiling, building up his arguments to discuss some fundamental tenets of Quantum theory.
    • The GSAS homepage at CCP14 has been given a revamp www.ccp14.ac.uk/solution/gsas/

    Monday 2nd April 2007 
    • The Chemical Database Service has been given a stay of execution to the end of this month (April) CDS database

    • The following redirections are in place and CCP14 mirrors removed:-

    Wednesday 28th March 2007 
    • Please be aware the Chemical Database Service will terminate 31st March! CDS database

    • A new link - Outside World - has been added. This contains links to other crystallographic services including the ICSD

    Wednesday 14th March 2007  The following has been updated
    Friday 9th  March 2007
    Further Improvements and tidying of the website. Please feel free to email me, willb@ri.ac.uk, with any views or suggestions you would like to see for the CCP14 website.
    Friday 16th  February 2007
    • Bob Von Dreele has uploaded the latest version of GSAS for both Windows and Linux. The Linux version now matches the Windows version. Click on the links to either read about the new changes here or to download
    • Jose Espeso has kindly supplied a format conversion program from XY to GSAS for Mac OS, Linux and Windows called XY2GSAS. Feel free to email the author espesoji@unican.es for any help or to report problems.
    • Reminder: a good general purpose X-ray conversion program is Mark Bowden's ConvX especially useful for converting Bruker RAW data into GSAS, XY, etc - Windows only.

    Wednesday 7th  February 2007
    UCL undergraduate students taking Jeremy's course wishing to download Rietica, please click on this link . The UK-1 link on the original Rietica website http://www.rietica.org/download.htm has been redirected.
    Thursday 1st  February 2007
    The front webpage will be changed shortly to reflect the new logo for the CCP14 website.
    Friday 26th  January 2007
    The following links have been added to the Crystallography Databases link on the home page.
    • Jeremy Cockcroft's Hypertext Book of Space Groups  
    • An EPSRC funded project at Durham University providing a web resource for structures with Z ' > 1 Z '> 1

    Complete History of CCP14 What's New back to 21st March 1997