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Methods, Problems and Solutions

Available Single Crystal Structure Solution Software relevant to Chemical Crystallography

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

Additions and corrections welcome

Also refer to Available Single Crystal Suites relevant to Chemical Crystallography for Single Crystal Suites that link many of these programs together at the click of a button: E.g., Crystals, ORTEX, Platon/System S, WinGX, etc.

CAOS (Crystal Analysis Operating System) - Riccardo Spagna

Crisp within the Xtal Single Crystal Suite (GPL'd)
CROQUE (originally published under the name of Crunch - refer below to prior program called crunch) - David A. Langs, Robert H. Blessing and G. David Smith
  • Contact: langs@hwi.buffalo.edu
  • FTP SITE
  • A phase refinement program for high-resolution macromolecular structures. "The procedure is similar to the real/reciprocal space refinement loop incorporated in the half-baked algorithm described by Sheldrick [Sheldrick & Gould (1995). Acta Cryst. B51, 423-431.]"
  • Original at ftp://nexus.hwi.buffalo.edu/pub/CRUNCH/
  • No Auto-Mirror
CRUNCH - University of Nijmegen - R. de Gelder and R.A.G. de Graaff
Dirdif - University of Nijmegen - Paul T. Beurskens and R. de Gelder
PATSEE - Dr. M. Bolte, E. Gemmel
SAPI Direct Methods for Small Structures and Superstructures - Fan, Hai-fu & colleagues
  • Contact: fan@aphy.iphy.ac.cn
  • WEB SITE
  • Windows95, 98, NT and 2000
  • The name SAPI is an abbreviation of "Structure Analysis Programs with Intelligent control". It may also be read inversely as "Institute of Physics, Academia Sinica".
  • SAPI is written in Fortran for crystallographic computation and C++ for graphic operation.
  • SAPI is based on Multan and differs from it mainly by the ability of resolving phase ambiguities due to pseudo symmetry.
  • Features:
    • The program can automatically handle diffraction data from structures having pseudo-translational symmetry and lead directly to the correct solution in favorable cases. This is particularly useful for solving superstructures without relying on an assumed structure model.
    • The program can recognize pseudo-centrosymmetric solutions when dealing with non-centrosymmetric structures. In addition, the program can break the enantiomorphous ambiguity given the "atomic positions" of both enantiomorphs.
    • The program possesses the ability of intelligent control on the path of phase development according to the feature and complexity of the structure.
    • The program enables combination of Patterson and direct methods. Besides, subroutines are provided for automatic Patterson analysis of heavy-atom containing structures.
    • Sophisticated graphic interface is provided for data preparation, program control and for displaying and manipulating output results.

  • Detailed description at http://cryst.iphy.ac.cn/Project/cata_program/program.html#SAPI
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]

  • Download at http://cryst.iphy.ac.cn/Download/download.html
  • [ CCP14 UK Web Mirror] | [ Canadian CCP14 Mirror] | [ US CCP14 Mirror]
ShakePSD/DS*SYSTEM - Kenji Okada
SnB (Shake'n'Bake) - Charles M. Weeks and Russ Miller
Shelxs86/Shelxs97/Shelxd - George Sheldrick
Sir92/Sir97/Sir2000/Sir2002 - Sirware Structure Solution Software - Webmaster
Solver - Part of the NRCVAX suite - contact Peter White
XFPA - Frantisek Pavelcik
Xtal Single Crystal Suite - Xtal Suite (GPL'd - GNU Style)

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