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Information Included

• Brief Description of the Software
• Availability on the Internet
• Local Directory on the CNSL CD

• AXES for DOS
  • E-mail: [email protected]
  • Powder data pre-processing and Fullprof (Rietveld) input file preparation program.
  • At ftp://ftp.physic.ut.ee/pub/pc/axes/

• Armel Le Bail's Homepage
  • E-mail: [email protected]
  • Including VRML, SDPD-D Structure Determination from Powder Diffraction, ARITVE Rietveld Software for Modelling Glassy Materials, STRUVIR/Struplo Software, 6-Connected 3D nets in VRML, ESPOIR Monte Carlo Structure Solution software and Crystallographic Software Museum
  • Real at http://sdpd.univ-lemans.fr/
  • Virtual on CD at /nexus/albweb/univ-lem/index.htm

• Balls and Sticks for Windows - Sung J. Kang & Tadashi C. Ozawa
  • E-mail: [email protected]
  • Includes functional demonstration versions for DOS and Windows95
  • At http://www.toycrate.org
  • Located in the /nexus/ballstic/ directory on the CD

• BGMN Fundamental Parameters Rietveld
  • E-mail: [email protected]
  • Includes functional demonstration versions for DOS and Windows95
  • At http://www.bgmn.de
  • Located in the /nexus/rietveld/bgmn/ccp14/ccp/web-mirr/bgmn/index.htm directory on the CD

• CAOS Single Crystal Suite
  • E-mail: [email protected]
  • At http://www.mlib.cnr.it/isc/caos/
  • Website located in the /nexus/caos/index.htm directory on the CD
  • Website located in the /nexus/caos/ftp/ Executables for PC/Windows/Linux on the CD

• Capilliary Loader Postscript Files - Feb 1996.
  • E-mail: [email protected]
  • Information on semi-automatic loading of powders into Capilliaries
  • At ftp://ftp.minerals.csiro.au/pub/xtallography/capilliary-loader
  • Located in the /nexus/cap-load directory on the CD

• CChem for BBC, PC-DOS and RISC-OS
  • E-mail: Kate Crennel - Fortran Friends: [email protected]
  • At http://bca.cryst.bbk.ac.uk/bca/ed/progs/cchem/index.htm
  • Website on CD at /nexus/cchem/index.htm

• Computational Crystallography Toolbox (CCTBX)
  • E-mail: Ralf W. Grosse-Kunstleve : [email protected]
  • At http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/cctbx/pub/cctbx/

• CCP14 (Collaborative Computational Project for Single Crystal and Powder Diffraction)
  • E-mail: [email protected]
  • Webpages and tutorials. Most of the mirrored programs are included in their separate areas on this CD.
  • Real at http://www.ccp14.ac.uk
  • On CD at /nexus/ccp14/web/index.htm

• CMPR, GSAS, EXPGUI, Portanble Logic - Brian Toby
  • E-mail: [email protected]
  • The Portable CMPR program site: Home Site | [On The CD]
  • GUI tools for GSAS Site: Home Site | [On The CD]
  • Intro to EXPGUI: Home Site | [On The CD]
  • The Portable LOGIC Site: Home Site | [On The CD]

  • Program Downloads: Home Site | [On The CD]

• Chime (including Protein Explorer Versions) (Like rasmol but shows molecules inside a web page)
  • E-mail: [email protected]
  • Software for Viewing PDF Protein and normal structure Files.
  • Protein Explorer Versions: http://www.umass.edu/microbio/chime/explorer/
  • Chime Resources at UMass: http://www.umass.edu/microbio/chime/

• Convert for Windows - CRI, New Zealand
  • E-mail: [email protected]
  • http://www.ceramics.irl.cri.nz/Convert.htm
  • Mass Powder XRD data interconversion
  • On CD at /nexus/conv-cri/convert.htm

• Convert for MS-Windows and the new Powder software (tutorials on CCP14 Site)
  • E-mail: [email protected]
  • Powder XRD data interconversion and User-friendly Unit-Cell Refinement by Nita Dragoe.
  • Powder can handle energy dispersive data. Merging of multiple XRD patterns, with correct calculation of ESDs.
  • At http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/zip/
  • On CD at /nexus/ndragoe/

• Crunch for UNIX Single Crystal Structure Solution Software
  • E-mail: [email protected]
  • On the web at http://www.bfsc.leidenuniv.nl/software/crunch/
  • Locally on CD-ROM at /nexus/crunch/software/crunch/index.htm

• CRUSH: the "Rigid Unit Mode" program - Martin Dove, Kenton Hammonds
  • E-mail: [email protected] and [email protected]
  • Obtainable over the internet at http://rock.esc.cam.ac.uk/mineral_sciences/crush/

• GUI WinCRYSTALS 2000 Single Crystal Suite/Single Crystal Refinement Software
  • E-mail: [email protected]
  • by D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper. (Chemical Crystallography Laboratory, Oxford University, UK)
  • On the web at http://www.xtl.ox.ac.uk/
  • Locally on CD-ROM at /nexus/crystals/web/index.htm

• Robin Shirley CRYSFIRE Powder Indexing Suite for DOS
  • E-mail: [email protected]
  • Real at: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/
  • Located in the CD at /nexus/crys/

• DBWS
  • Rietveld Powder X-ray Diffraction Software
  • Information on how to obtain DBWS-9411 http://www.physics.gatech.edu/downloads/young/DBWS.html
  • Not on CD

• Debvin Rietveld
  • E-mail: [email protected]
  • Original at ftp://ftp.cc.uniud.it/DEBVIN/.
  • Located in the /nexus/rietveld/debvin directory on the CD

• DICVOL91 (Louer) for DOS
  • Powder X-ray Diffraction Indexing software
  • Obtainable via Armel Le Bail site, Winplotr and Crysfire.

• DIRDIF Single Crystal Structure Software for DOS (refer to Louis Farrugia site for Dirdif for Windows)
  • E-mail: [email protected]
  • Single Crystal Structure Solution - Patterson and Fragment searching methods.
  • Website http://www-xtal.sci.kun.nl/xtal/dirdif/index.html
  • Website on CD at /nexus/dirdif/xtal/document/software/dirdif.htm
  • FTP Site: ftp://ftp.sci.kun.nl/pub/dirdif/
  • Website on CD at /nexus/dirdif/ftp/

• Discus (DIffuse SCattering and defect strUcture Simulation)
  • Including PDFFIT and KUPLOT and Tutorial on X-ray diffraction by Thomas Proffen and Reinhard Neder
  • E-mail: [email protected] and [email protected]
  • Real at http://www.pa.msu.edu/~proffen/
  • Real at http://www.pa.msu.edu/~proffen/teaching/teaching.html
  • Real at http://www.uni-wuerzburg.de/mineralogie/crystal/teaching/teaching.html
  • Thomas Proffen homepage on CD at /nexus/discus/~proffen/index.htm
  • Teaching Tutorial on CD at /nexus/discus/~proffen/teaching/teaching.htm
  • Discus on CD at /nexus/discus/~proffen/discus/discus.htm

• DRAWxtl for UNIX and PC (Larry Finger and Martin Kroeker)
  • E-mail: [email protected] and [email protected]
  • a program to display crystal structures for dissemination across the net using the Virtual Reality Modeling Language (VRML), and for publication using the Persistence of Vision Ray Tracer (POV-RAY) scene language.
  • At http://home.att.net/~larry.finger/drawxtl/index.html
  • Located in the /nexus/drawxtl/index.htm directory on the CD

• FULLPROF for DOS, Windows and Linux
  • E-mail: [email protected]
  • Rietveld Powder X-ray Diffraction Software - with Winplotr Graphics and Analysis Software - peak profiling, Rietveld Plots, interface to windicvol and creation of Fullprof files. GFOUR Fourier for Windows.
  • Fullprof / Winplotr website http://www-llb.cea.fr/fullweb/powder.htm
  • Located in the /nexus/rietveld/fullprof/fullweb/powder.htm directory on the CD

  • Fullprof/Winplotr FTP site
    [ftp://charybde.saclay.cea.fr/pub/divers/fullprof.2k/] | [Fullprof / Winplotr Program On The CD]

• GSAS for DOS - Bob von Dreele and Alan Larsen
  • E-mail: [email protected]
  • Rietveld Powder X-ray Diffraction Software for DOS/Windows and Linux. Also check Brian Toby's site and area on the CD for a full GSAS and EXPGUI setup installer for Windows - and RPM for Linux.
  • At ftp://ftp.lanl.gov/public/gsas/
  • Located in the /nexus/rietveld/gsas directory on the CD

• GULP Web Page - Julian Gale
  • E-mail: [email protected]
  • General Utility Lattice Program (GULP) for simulation of bulk materials.
  • At http://www.ch.ic.ac.uk/gale/ and http://www.ch.ic.ac.uk/gale/Research/gulp.html
  • Located in the /nexus/gulp/index.htm and /nexus/gulp/research/gulp.htm directories on the CD

• ICSD
  • Demonstration version of Inorganic Crystal Structure Database
  • Via http://www.fiz-karlsruhe.de/fiz/products/cdrom.html

• ITO for DOS
  • Powder X-ray Diffraction Indexing software
  • Obtainable via Armel Le Bail site and Crysfire software by Robin Shirley.

• Jana2000 for Windows and UNIX - Vaclav Petricek & Michal Dusek
  • E-mail: [email protected]
  • JANA2000 is a system for solving and refining regular, modulated and composite structures from monocrystal diffraction data - including data reduction and calcuations such as Fourier, etc.
  • Website at http://www-xray.fzu.cz/jana/jana.html
  • Located on CD-ROM at /nexus/jana-sds/jana/jana.htm directory on the CD
  • At ftp://ftp.fzu.cz/pub/cryst/
  • Located in the /nexus/jana-sds/ftp directory on the CD

• Koalariet Rietveld and XFIT peak profiling for Win95
  • E-mail: [email protected]
  • Completely Original (Sep 97) Rietveld program - 1st version. Uses peak fitting algorithms of Coehlo and Cheary.
  • At http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
  • Located in the /nexus/rietveld/koalarie directory on the CD

• J. Ian Langford's LAPOD Unit Cell Refinement for DOS
  • E-mail: [email protected] and [email protected]
  • Refer update lapods by Cheng Dong and Ian Langford.
  • [LAPOD on the Web] |
  • [LAPOD On The CD]

• LMGP Suite for Windows (tutorials on CCP14 Site)
  • E-mail: [email protected]
  • OrientExpress, Poudrix, Indx, Celref, Chekcell, Equiv, Dispano, Wulff
  • [LMGP Suite on the Web] |
  • [LMGP suite on the CD]

• LHPM/Rietica for Win95 from ANSTO
  • E-mail: [email protected]
  • Rietveld Refinement Software (older versions are in sub-directories)
  • LHPM/Rietica has full GUI.
  • At ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld
  • Located in the /nexus/rietveld/lhpm/rietica directory on the CD

• Luca Lutterotti Rietvelds
  • E-mail: [email protected]
  • Rietquan Rietveld for Windows, MAUD Rietveld (Quant, Stress, Texture) for Java
  • At http://www.ing.unitn.it/~luttero/
  • Located in the /nexus/rietveld/luca/ directory on the CD

• Marching Cubes 3D Fourier Map Viewer for Crystals and WinGX single crystal suites
  • E-mail: [email protected]
  • At http://mysak.umbr.cas.cz/~husakm/Public/MarchingCubeELD/MarchingCubeELD.htm
  • Located in the /nexus/mcubes/marching.htm directory on the CD

• Marvin Webpage and Database of Published Interatomic Parameters
  • E-mail: [email protected] and [email protected]
  • Marvin Webpage - Minimisation and Relaxation of Vacancies and Interstitials for Neutral Surfaces Program
  • Database of Published Interatomic Parameters
  • At http://www.ri.ac.uk/Potentials/
  • At http://www.ri.ac.uk/DFRL/MARVIN/
  • Marvin located in the /nexus/marvin/DFRL/MARVIN/index.htm
  • Database of Published Interatomic Parameters on the CD - /nexus/marvin/potentia/index.htm directories on the CD

• ObjCryst++ and FOX
  • E-mail: Vincent Favre-Nicolin : [email protected]
  • (ObjCryst++ is a Crystallographic computing library, which provides high-level objects to create crystallographic programs. This library is optimized for the global optimization of crystal structures from diffraction data. A preliminary version of ObjCryst++ is already available with full documentation. FOX - Free Objects for Xtallography FOX is a program for the global optimization of crystal structures, mainly from powder diffraction patterns (neutrons, X-Ray). Components of the crystal structure can be described as atoms, molecules using a Z-Matrix description or polyhedras (for inorganic samples))
  • At http://objcryst.sourceforge.net/
  • Website on CD at /nexus/objcryst/web/index.htm
  • FTP download at http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/objcryst/
  • Download on CD at /nexus/objcryst/ftp/

• ORTEP III site (Michael N. Burnett and Carroll K. Johnson)
  • E-mail: [email protected]
  • Crystal structure drawing and calculation of corresponding powder pattern; plus "he Topology of Crystallographic Groups and Simple Crystal Structures ".
  • At http://www.ornl.gov/ortep/ortep.html

• Ortep-3 for Windows (GUI based version of ORTEP-III) (plus WinGX complete Single Crystal Suite) by Louis Farrugia
  • E-mail: [email protected]
  • Including WinGX single crystal suite - includes Fourier Map viewing, and a few 100 other good things.
  • Includes WinGX Single Crystal Suite - recommended.
  • At http://www.chem.gla.ac.uk/~louis/software/
  • Executable located (including links to WinGX) in the /nexus/farrugia/software/index.htm

• ORTEX - PC Software Suite for Single Crystallography - University College Galway, Ireland
  • E-mail: [email protected]
  • Ortex, Difabs, Rasmov Structure Animation, Absen, Draw, Modified Shelx 86, Shelx93 and Shelx97 - MS-Windows
  • Now including tutorial pages on its use.
  • At http://www.nuigalway.ie/cryst/software.htm

• PLATON for UNIX and source code (refer to the Louis Farrugia WinGX site for Platon for Windows)
  • E-mail: [email protected]
  • Updated often with new structure validation options and features.
  • At http://www.cryst.chem.uu.nl/platon/
  • Website on CD at /nexus/platon/web/index.htm
  • FTP download: ftp://xraysoft.chem.uu.nl/pub/
  • Platon source on CD at /nexus/platon/ftp/

• Powder Cell for DOS and for Windows
  • E-mail: [email protected] and [email protected]
  • Crystal structure drawing and calculation of corresponding powder pattern.
  • At http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
  • Website on CD at: /nexus/powdcell/web/a_v/v_1/powder/e_cell.htm directory on the CD

  • Download at ftp://ftp.bam.de/Powder_Cell/
  • Download on CD at: /nexus/powdcell/ftp/ directory on the CD

• PowderX Powder Diffraction Analysis with WinTreor Indexing.
  • E-mail: [email protected]
  • Contact the author, Cheng Dong on E-mail: [email protected] for the password for the ZIP file.
  • PowderX on the Web

• PSSP for DOS and Linux
  • E-mail: [email protected]
  • PSSP is "used to solve molecular crystal structures from X-ray powder diffraction data using the simulated annealing algorithm. The molecules can be rigid or flexible and the asymmetric unit can contain of one or more molecules."
  • At http://powder.physics.sunysb.edu/programPSSP/pssp.html
  • Located in the /nexus/pssp/pssp.htm directory on the CD

• Rasmol - Windows, Apple Mac and UNIX
  • E-mail: [email protected]
  • Software for Viewing PDF Protein and normal structure Files.
  • RasMol Home Page: http://www.umass.edu/microbio/rasmol/
  • RasMol Frequently Asked Questions: http://www.umass.edu/microbio/rasmol/faq_ras.htm

• RIETAN-2000 Rietveld for Windows and UNIX (GPL'd)
  • E-mail: [email protected]
  • Rietveld Powder X-ray Diffraction Software
  • At http://homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispersive.html
  • Located on CD-ROM at /nexus/rietveld/fatriet/angle_di.htm

• SnB (Shake-and-Bake) Webpage
  • E-mail: [email protected]
  • Direct methods structure solving of big structures.
  • SnB site on the Web: http://www.hwi.buffalo.edu/SnB/
  • SnB On The CD: /nexus/snb/index.htm

• Shelx Webpage
  • E-mail: [email protected]
  • Direct methods and structure refinement software
  • Shelx website: http://shelx.uni-ac.gwdg.de/SHELX/index.html

• SIMPRO - DOS
  • E-mail: [email protected]
  • Powder Structure Refinement including Incommensurate/Modulated Structures
  • At http://www.uni-tuebingen.de/uni/pki

• SIMREF - DOS
  • E-mail: [email protected]
  • Simultaneous Rietveld Refinement with Multiple Powder Datasets, including Incommensurate/Modulated Structures
  • At http://www.uni-tuebingen.de/uni/pki/

• MEED - DOS
  • E-mail: [email protected]
  • Maximum-Entropy Programm MEED, MEEDCAB und MEND
  • At http://www.uni-tuebingen.de/uni/pki/

• Sirware - Webpage with registration forms and Manuals.
  • E-mail: [email protected]
  • Expo, Sir97 and old Sir92, Sirpow, Extra, Sir2002, Quanto
  • At http://www.ic.cnr.it
  • Located in the /nexus/sirware/index.htm directory on the CD

• Space Group Explorer (SPE) for Windows
  • E-mail: [email protected]
  • "This program gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC. "
  • Further Information from http://www.calidris-em.com/archive.htm

• SGINfo
  • Source Code and DOS Executable
  • A comprehensive Collection of ANSI C Routines for the Handling of Space Group Symmetry
  • At http://www.csb.yale.edu/sginfo/
  • Located in the /nexus/s-group/sginfo/sginfo/index.htm directory on the CD

• Stefan Krumm Powder XRD and Clay Analysis software for Windows
  • E-mail: [email protected]
  • New virtual crystallographic calculators - slit systems, etc
  • WINFIT - Powder X-ray Diffraction profile fitting, size strain analysis.
  • THETA - d-spacings to/from 2-thetas.
  • REGRESS - Simple regression and correlation analysis; supports Windows clipboard and wmf-files for graphics exchange
  • CNTRIFGE - Calculates settling times for grain-size separation by centrifuge methods
  • ATERBURG - Program for calculation of settling times, grain diameters, falling heights
  • QFAC - calculation of the broadening descriptor "Q" (Reynolds, 1989) for mixed layer clays; separation of mixed-layer and crystallite size, broadening, identification of mixed layer species
  • WINSTRUC - calculation of 00l X-ray patterns, structure factors and LP-factors for discrete clay minerals (simulation of different instruments,
  • Real at http://www.geol.uni-erlangen.de/html/software/soft.html
  • Software via Web on CD at /nexus/krumm/web-mirr/ccp/krumm/html/software/soft.htm
  • Software via FTP Site on CD (website does not link 100%) at /nexus/krumm/ccp/ccp14/ftp-mirr/krumm/Software/

• Steffan Weber's Crystallographic DOS Software for Quasicrystals and related software.
  • E-mail: [email protected]
  • Includes, Polyhedra, Tiling, VSV, Periodic Table, Koqua, 2D-plot, Stereographs, Fourier, XRShape, Structure Viewer, RSDP, Plane-Groups, XRDIFF, QREFGEN.
  • Real at http://www.jcrystal.com/

• Tim Holland and Simon Redfern Software - UNITCELL
  • E-mail: [email protected] and [email protected]
  • Unit Cell Refinement
  • Obtainable on the web at http://www.esc.cam.ac.uk/astaff/holland/
  • Located in the CD at /nexus/holland/

• Valist (bond valence software) for Windows by Andrew Wills, I.D. Brown
  • E-mail: [email protected]
  • Can open common file formats.
  • At ftp://ftp.ill.fr/pub/dif/valist/
  • Located in the /nexus/valist directory on the CD

• Variable Count Time (VCT) Information for DOS - Hill and Madsen
  • E-mail: [email protected]
  • Includes XRDTIME.EXE for Determining VCT Counting Time Strategies.
  • At http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/
  • Located in the /nexus/vct directory on the CD

• WinGX and GUI WinORTEP by Louis Farrugia
  • E-mail: [email protected]
  • Includes WinGX Single Crystal Suite - recommended.
  • At http://www.chem.gla.ac.uk/~louis/software/
  • Executable located (including links to WinGX) at /nexus/farrugia/software/index.htm

• WinMPROF Rietveld
  • E-mail: [email protected]
  • At http://lpec.univ-lemans.fr/WinMProf/
  • Located in the /nexus/rietveld/mprof/WinMProf/index.htm directory on the CD

• Wulff Net Postscript File
  • E-mail: [email protected]
  • At ftp://ftp.minerals.csiro.au/pub/xtallography/ps_wulff
  • Located in the /nexus/wulff_ps directory on the CD

• Koalariet Rietveld and XFIT peak profiling for Win95
  • E-mail: [email protected]
  • Completely Original (Sep 97) Rietveld program - 1st version. Uses peak fitting algorithms of Coehlo and Cheary.
  • At http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
  • Located in the /nexus/rietveld/koalarie directory on the CD

• XFIT for Windows 3.1, X-ray Line Profile Fitting Program, plus FOURYA
  • E-mail: [email protected]
  • Includes FOURYA for Windows for Line Profile Fourier Analysis
  • Updated version is a part of Koalariet/XFit for Win95
  • Fundamental Parameters approach of Bob Cheary and Alan Coehlo
  • At http://www.ccp14.ac.uk/ccp/ccp14/ccp14-by-program/xfit-koalariet/xfit-win3.11/
  • Located in the /nexus/xfit directory on the CD

• XLAT for DOS
  • E-mail: [email protected]
  • Powder X-ray Diffraction Unit Cell Refinement software
  • At http://www-structure.llnl.gov/
  • Located in the /nexus/xlat directory on the CD

• XND - DOS and UNIX
  • E-mail: [email protected]
  • Rietveld Refinement Program for Real Time Powder Diffraction Patterns including Incommensurate/Modulated Structures
  • Software at ftp://ftp.polycnrs-gre.fr/pub/xnd/
  • Located in the /nexus/rietveld/xnd directory on the CD
  • HTML/English manual at http://www-cristallo.polycnrs-gre.fr/xnd/xnd.html
  • Located in the /nexus/rietveld/xnd/html/xnd.htm directory on the CD

• Xtalview for Linux - Real Space Refinement software for Protein Crystallography - Duncan E. McRee
  • At http://www.scripps.edu/pub/dem-web/

• The Xtal Single Crystal Suite - Xtal Suite
  • E-mail: [email protected]
  • From the University of Western Australia
  • Homesite at http://xtal.crystal.uwa.edu.au/
  • Located in the /nexus/xtal/ directory on the CD

• ZEFSA GPL'd Source Code
  • E-mail: [email protected]
  • "ZEFSA II (GPL'd - GNU Public Licence Distribution) performs real-space structure solution of zeolites from powder data using Simulated Annealing and Parallel Tempering."
  • At http://www.mwdeem.rice.edu/zefsaII/
  • Located in the /nexus/zefsa/index.htm directory on the CD

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Crystallography Software | Utility Software

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