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Collaborative Computational Project Number 14

for Single Crystal and Powder Diffraction


Tutorials and Examples

The CCP14 Homepage is at http://www.ccp14.ac.uk
[General Information about the Collaborative Computational Projects (CCPs). CCP14 is part of the EPSRC Research Computing Initiative]
"The Collaborative Computational Projects (CCPs), assist universities in developing, maintaining and distributing computer programs and promoting the best computational methods."

Free Compilers and Software Toolkits
Information on various freely available compilers and GUI toolkits and runthroughs on installing the software. This includes Ming32 C/C++ Fortran for Windows 32, Cygwin 32 C/C++ for Windows 32, GNU GCC/G++ for UNIX

CAOS Single Crystal Refinement Suite
The CAOS single crystal refinement suite for Windows and UNIX is based around a script command system. At present CAOS is being closely linked with the Sir97 direct methods software but the examples given show CAOS running stand-alone.

CMPR Toolkit
Includes Manual Powder Indexing and Peak Profiling - by Brian Toby (Windows and UNIX)

CRUNCH Direct Methods single crystal structure solution software
CRUNCH by R. de Gelder and R.A.G. de Graaff is a direct methods structure solution program optimised for equal atom structures, though now with improved handling of heavy atom structures. CRUNCH has a reputation for handling difficult structures that can fail to solve with other software. CRUNCH is the program that solved the C28H37O6N problem posted by John Huffman on the sci.techniques.xtallography newsgroup in April 1994 (under the topic of Subject: Want to solve a structure?). It only runs on UNIX (including LINUX) but is very easy to install and get running.

CRYSFIRE Powder Indexing System
The sequel to Crys2run, Powder Indexing System for DOS/Windows by Robin Shirley. Can convert XFIT and WinFIT peak profiling files and presently links to 8 different indexing programs: ITO, DICVOL, TREOR, TAUP, KOHL, FJZN, LZON and LOSH.

CRYSTALS 2000 for Windows Single Crystal Suite
GUI WinCRYSTALS 2000 Single Crystal Refinement suite for both simple and complicated structure refinement. Includes a guided refinement option that takes the user through the common refinement options. D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper. (Chemical Crystallography Laboratory, Oxford University)

Patterson methods and difference direct methods structure solution software. Is the program of first choice for solving on heavy atom problems.

ESPOIR GPL'd Monte Carlo Powder Diffraction Structure Solution Software by Armel Le Bail. Binaries for Windows and Linux. GPL'd source code.

EXPO Software from the Sirware Group. Automated, menu driven Crystal structure solution from Powder Diffraction Data for Win95/NT, VMS and UNIX

Fullprof Rietveld and Winplotr
Rietveld and Graphics/utilities including peakfind, peak profiling, WinDicvol, WinTreor, Supercell indexing and more

GSAS General Structure Analysis System
Bob von Dreele and Allen Larson's GSAS and GSAS resources, hints and tutorials

LHPM-Rietica Rietveld
GUI Rietveld for Windows95/NT by Brett Hunter

LMGP suite for Windows by Jean Laugier and Bernard Bochu
Crystallography and Powder Diffraction Software. OrientExpress LAUE crystal orientation software, Chekcell graphical powder indexing help tool, Equiv Spacegroup software, indx spacegroup softawre, celref graphical unit cell refinement software, poudrix powder pattern calculation software, Dispano Anomalous Scattering factor display software, Wulff Map generating software.

MarchingCubes for Windows
GUI based 3D Fourier Contour Map Viewer by Michal Husak

MAUD for Java Rietveld
GUI Rietveld written in Java that runs on UNIX, Mac and Windows by Luca Lutterotti

Oscail X - Windows Software for Crystallography and Molecular Modelling
Single Crystal Suite for Windows by Patric McArdle based around Shelx. Includes spacegroup assignment, molecular graphics and photo realistic rendering of structures and movies. Ortex of old.

PLATON/PLUTON/System S for UNIX and Windows
Platon is a Crystallographic (Shelx compatible) toolkit for UNIX and Windows by Ton Spek. Must have utilities in Platon include ADDSYM to find missing symmetry. Generating CSD QUEST queries to check if structure has already been published (and checking for related structures). Plus much more. The UNIX version includes System S, a wrapper around various structure solution programs (Shelx, Sir, Dirdif, Crunch) and Shelx refinement software; creating a powerful general use Crystallographic solution and refinement system.

Powder v 2.00 for Windows
Powder Diffraction Pattern Analysis, Indexing, Unit Cell Refinement and Data Interconversion (Nita Dragoe) for Windows

Powder Cell for Windows
Structure Visualisation/Manipulation/Phase Transformation and Powder Pattern Calculation by Werner Kraus and Gert Nolze

PowderX for Windows
Powder Diffractogram analysis - background stripping, peak find, indexing using Treor - by Cheng Dong

From the Sirware Group, automated, menu driven Single Crystal structure solution for Win95/NT, VMS and UNIX as well as structure refinement (incorporating the CAOS software).

SnB (Shake'n'Bake) v2.1 for UNIX
SnB (Shake'n'Bake) is a dual-space direct-methods program with a similar reputation to Crunch for solving difficult structural problems and is freely available for academic use - by C.M. Weeks, R. Miller, et. al. Included is the installation details for getting SnB working on Linux.

Robust peak profiling (by Coelho and Cheary) for Win95/98 (and sort of runs on NT). Very high stability software due to use of Marqardt algorithm. No limit on number of peaks that can be profiled at one time and can visualise 150 files at once. (though default interface is based around only 32 files being open at once)

XND Rietveld (under Construction)
Rietveld program by Jean-Francois Berar. Functionality includes: real-time(changing temperature) refinement, incommensurate struture refinement, anharmonic refinement and ability to model parasitic lines such as CukBeta, Tungsten.

WinGX Single Crystal Suite
WinGX single crystal suite by Loius Farrugia links to a wide variety of crystallographic utilities. SXGRAPH, Spacegroup assignment, structure solution with links to Shelxs, Dirdif, Sir, Patsee. Refinement using Shelxl. Powderful contour Mapping facilities. Molecular graphics with Cameron, Ortep-3, GUI WinSTRUPLO, Platon for Windows, Rasmol. Photorealistic rendering of structures via Rastep/Render and Povray. Large variety of structure checking and validation options, CIF checking, etc. Useful for both single crystal and powder diffraction.

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