This is an archive copy of the SinCris component of the IUCr web site dating from 2008. For current content please visit the RESOURCES section of https://www.iucr.org.

SinCris

Crystallographic Software Database

Last updated 07.10.2009

A	B	C	D	E	F	G	H	I
J	K	L	M	N	O	P	Q	R
S	T	U	V	W	X	Y	Z	0 - 9

Entered: Thu Jun 19 8:53:13 DFT 1997
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: absorption correction for cylinders (very handy for needle shaped crystals)
References: http://www.chem.tamu.edu/services/crystal/programs/

Entered: Wed May 13 9:46:06 DFT 1998
Operating systems: Windows.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: P. McArdle (1996). J. Appl. Cryst. 29,306
Description: Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and RENDER have been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.
References: http://www.ucg.ie/cryst/software.htm

Entered: Tue Jan 07 16:32:58 DFT 2003
Type: Binary.
Distribution: Free
Operating systems: Windows.
Application fields: Scattering.
Description: Brennan-Cowan X-ray absorption, reflection and dispersion calculation. Calculates f' and f'' based on theoretical work of Cromer and Liberman calculates Rayleigh and Compton cross-section based on McMaster.
References: http://www.crystal.vt.edu/crystal/software.html

Entered: Mon Jan 27 10:59:30 NFT 1997
Operating systems: Unix, Windows.
Languages: C.
Distribution: Free
Description: ACNUC is a retrieval system for the nucleotide sequence databases
References: Aacnuc.html

Entered: Tue Jun 26 12:29:38 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Characterization, Instrumentation.
Description: Solution including device control, the diffractogram evaluation, qualitative and quantitative phase analysis, indexing, lattice parameter refinement, crystal size evaluation, micro-stress analysis, profile analysis and pattern simulation.
References: http://www.RMSKempten.de/

Entered: Thu Mar 19 9:01:42 NFT 1998
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J.Appl.Cryst. 30, 6, 1160, 1997
Description: Superimposition of proteins coordinates accounting for inserti oins and deletions
References: http://www-mslmb.niddk.nih.gov/gerson/al3.f

Entered: Wed Oct 23 11:36:59 DFT 1996
Operating systems: Unix.
Application fields: Biology.
Description: Assisted Model Building with Energy Refinment.
References: AMBER

Entered: Fri Oct 25 15:24:44 DFT 1996
Operating systems: Irix.
Distribution: Free academic
Application fields: Biology.
Description: Analysis of NMR spectra. Tool for analysis and assignement of multidimensional spectra
References: NMR at the CCMR

Entered: Fri Oct 25 15:29:22 DFT 1996
Distribution: Free
Application fields: Biology.
Description: Protein analysis. Web on-line tool.
References: Mail Server

Entered: Mon Jan 3 14:07:45 NFT 2000
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: J. Non-Cryst. Solids, 183, 1995, 39-42
Description: Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates
References: http://www.cristal.org/aritve.html

Entered: Mon Feb 1 10:07:34 NFT 1999
Operating systems: Unix, HPUX, Irix, Linux.
Type: Source, Binary.
Languages: Fortran, csh.
Distribution: Free academic
Application fields: Biology, Structure, Structure determination.
Bibliography: Acta Cryst. (1993) D49, 129-147, Acta Cryst. (1997) D53, 448-455
Description: ARP/wARP 5.0 is used for automated building and refinement of protein structures. Real space pattern recognition, refinement and model update are combined with reciprocal space refinement to construct and improve protein models. ARP/wARP can also be used for ab initio structure solution of metalloproteins at high resolution.
References: http://www.embl-hamburg.de/ARP/

Entered: Thu Jul 09 12:29:38 DFT 2008
Operating systems: Windows.
Distribution: Free and commercial
Languages: C++.
Application fields: Biology, Chemistry, visualization.
Description: molecular modelling suite for Molecular Design, Molecular Dynamics and Quantum calculations.
References: http://www.agilemolecule.com/Ascalaph/index.html

Entered: Wed Jul 18 9:55:16 DFT 2007
Operating systems: Windows.
Type: Binary.
Language: Fortan.
Distribution: Free Academic Use
Application fields: For the generation and calculation of the X-ray atomic scattering factors of any atom/ion and graphical output in two formats. Exists as GUI version named asf88win.

References: http://www.saraxraygroup.net/

Entered: Thu Oct 21 9:55:16 DFT 1999
Operating systems: MacOS.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Display of atomic structures
References: http://www.shapesoftware.com/

Entered: Wed Sep 2 15:48:18 DFT 1998
Operating systems: Unix.
Type: Source.
Languages: Korn shell.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl.Cryst. (1998) 31, 491-495
Description: Automates many of the computational steps involved in using X-PLOR
References: ftp://ftp.hhmi.swmed.edu

Entered: Fri Apr 11 09:34:10 DFT 2003
Operating systems: Windows.
Distribution: Free Academic, Shareware
Application fields: Minerals, Powder.
Description: Program for X-ray powder diffraction data evaluation that is specially designed for peak-shape analysis and data preparation for Rietveld refinement in connection with the FULLPROF program. Details of published paper [H. Mndar, T. Vajakas, J. Felsche & R. Dinnebier (1996). J. Appl. Cryst. 29, 304]
References: EU: http://www.ccp14.ac.uk/ccp/web-mirrors/axes/~hugo/axes/, CA:: http://ccp14.sims.nrc.ca/ccp/web-mirrors/axes/~hugo/axes/, US: http://ccp14.semo.edu/ccp/web-mirrors/axes/~hugo/axes/, AU: http://ccp14.minerals.csiro.au/ccp/web-mirrors/axes/~hugo/axes/

Entered: Fri Oct 25 15:26:09 DFT 1996
Operating systems: Irix.
Distribution: Free academic
Application fields: Biology.
Description: Analysis of NMR spectra. Suite of programs for the processing of multidimensional spectra
References: NMR at the CCMR

Acquisition of Images

Entered: Mon Jan 6 13:37:43 NFT 1997
Operating systems: Irix.
Application fields: Graphics, visualization, virtual reality.
Description: Digitization software
References: Acquisition of (Physiological) Images

Entered: Tue Oct 22 16:13:37 DFT 1996
Distribution: Free
Application fields: Biology.
Description: A tool to format multiple sequences alignment
References: http://www.biochem.mpg.de/xray/cryst/cryst.html

Entered: Thu May 29 17:25:19 DFT 1997
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Topology, symmetry.
Description: Altwyk is a Stand-alone program which produces the general position and Wyckoff positions for any space group symbol listed in International Tables for Crystallography, Vol. A (1983). ALTWYK can currently process over 1,000 of them, probably covering all actual literature cases, but we are still implementing new odd symbols.
References: http://ylp.icpet.nrc.ca/altwyk

Entered: Tue Jan 7 11:08:12 NFT 1997
Operating systems: Unix, VMS.
Type: Source.
Languages: C.
Application fields: Biology.
Description: Automatic analysis of multiple protein sequence
References: ftp://geoff.biop.ox.ac.uk

Entered: Tue Jan 7 11:08:12 NFT 1997
Operating systems: Solaris, Irix.
Type: Source.
Languages: Fortran, C.
Application fields: Biology.
Description: Multiple protein sequence alignment and flexible pattern
References: ftp://geoff.biop.ox.ac.uk

Archive for MacOS

Entered: Mon Jan 6 13:41:43 NFT 1997
Operating systems: MacOS.
Application fields: .
Description: MacOs software
References: gopher://ftp.bio.indiana.edu:70/11/IUBio-Software Data/molbio/mac

Entered: Tue Jan 7 11:08:12 NFT 1997
Operating systems: Solaris, Irix.
Type: Source.
Languages: C.
Application fields: Biology.
Description: Multiple sequence alignment. Estimates the
References: ftp://geoff.biop.ox.ac.uk

AutoDep 2.0

Entered: Thu Oct 23 14:46:46 DFT 1997
Operating systems: Unix, MacOS, Windows, VMS.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: The PDB is pleased to announce the release of AutoDep 2.0. This is an improved version of our Web-based submission procedure, with many new features and extended validation added
References: http://www.sander.embl-heidelberg.de/rob/checkhelp/

Entered: Fri Jun 29 9:53:04 DFT 2001
Operating systems: Unix, HPUX, Irix, MacOS, Solaris, Windows, OSF1, Linux, .
Type: Source, Binary.
Languages: C++, C, Python.
Distribution: Free academic
Application fields: Biology, Chemistry, Databases, Graphics, visualization, virtual reality, Modelling, Structure, Structure determination.
Description: Suite of automated docking tools designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Of use for X-ray crystallography, structure-based drug design, lead optimization, virtual screening (HTS), combinatorial library design, protein-protein docking, chemical mechanism studies.
References: http://www.scripps.edu/pub/olson-web/doc/autodock/

Entered: Wed Sep 20 12:59:51 DFT 2000
Operating systems: Unix.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Program designed to interconvert a number of file formats currently used in molecular moldeling. rpm for Linux available at ftp site.
References: http://www.eyesopen.com/babel.html , ftp://laue.chem.ncsu.edu/pub/X-ray/babel/

Entered: Tue Jan 7 11:12:19 NFT 1997
Operating systems: Unix, Windows.
Distribution: Commercial
Application fields: Surface, Materials Science, Structure determination.
Description: Build and Analyze Lattices, Surfaces, And Clusters,
References: BALSAC pamphlet

Entered: Mon Mar 8 16:41:19 DFT 2004
Operating systems: Linux.
Type: Binary.
Distribution: Free
Application fields: Biology, Diffraction.
Bibliography: J. Appl. Cryst. (2004), 36, 4, 1101-1102
Description: Graphical user interface for processing of multiple superfine phi-sliced diffraction images for .mosaicity calculation
References:http://www.unmc.edu/Eppley/sbl/beamish/home.htm

Entered: Wed Jan 23 18:01 DFT 2003
Operating systems: Windows, Linux, OS/2
Type: Binary.
Distribution: Commercial
Application fields: Minerals, Powder.
Description: Rietveld refinement program. Fully automatic calculation which requires no user interaction. Automatic correction of strong and multiple preferred orientation with spherical harmonics. Common model for anisotropic peak broadening. Phase analysis of disordered layer silicates by implementation of advanced real structure models. Correction of microabsorption with the Brindley model. Easy-to-use model for refinement of site occupancy. Refinement of amorphous content with an internal standard. Special features for structure investigation and refinement. Related programs EFLECH/INDEX. Full demo available on site.
References: http://www.bgmn.de/

Entered: Fri Oct 25 15:40:42 DFT 1996
Distribution: Free
Application fields: Biology.
Description: In the Crystallography group at the University of Groningen, Netherlands a number of programs have been developed for the manipulation of Crystallographic data. These programs have been bundled in a package, known as the BIOMOL package.
References: the BIOMOL software

Entered: Mon Mar 16 17:58:00 NFT 1998
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl. Cryst. 30, 6, 1023 (1997)
Description: Collection of programs for macromolecular structure determination. Among others the suite contains the programs SFCHECK, MOLREP, CONTACT, LIBCHECK, MAKECIF, EMIN, MIR, SIR,TRAHALO
References: ftp://ftp.yorvic.york.ac.uk/pub/alexei/blanc/

Entered: Fri Oct 25 16:34:58 DFT 1996
Application fields: Biology.
Description: Sequence similarity measurement
References: NCBI BLAST Search

Entered: Fri Feb 21 19:14:36 NFT 1997
Operating systems: Unix, VMS.
Distribution: Free
Application fields: Biology.
Description: Blast output Browser
References: ftp://ftp-bimas.dcrt.nih.gov/pub/bob/

Entered: Thu May 22 9:23:35 DFT 1997
Operating systems: HPUX, Irix, Linux.
Type: Binary.
Languages: C.
Distribution: Free academic
Application fields: Modelling.
Description: Interactive protein modelling and display program
References: http://www.gbf-braunschweig.de/zwe/MSF/bragi_group/BragiE.html

Entered: Tue Jun 28 10:23:35 DFT 2005
Operating systems: Windows.
Type: Source.
Languages: Delphi.
Distribution: Free
Application fields: Powder, structures, graphics
Description: Bremen Rietveld Analysis and Structure Suite. Quantitative, qualitative and structural analyses based on powder diffraction data and crystallographic structure models. Structure model plots and crystal chemical calculations. Crystallite size and microstrain determination. Provide a common platform for tasks which are often designated stand-alone programs.
References: http://www.brass.uni-bremen.de/BRASSdownloadindex.html

Entered: Wesn Sept 17 16:33:04 DFT 2003
Operating systems: Web
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: diffraction, teaching.
Bibliography: Acta Cryst. v. A50, p.579-585 (1994).
Description: Calculates multiple Bragg diffraction of x-rays by perfect crystals. Simulates up to 12-wave dynamical Bragg diffraction of x-rays from plate shaped crystals including the cases of x-ray waves grazing along the plate surface and the Bragg angles being close to 90 degrees.
References: http://sergey.gmca.aps.anl.gov/BRL.html

Entered: Fri Oct 9 8:33:04 DFT 1998
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Characterization.
Bibliography: J. Appl. Cryst. 28 (1995) 244.
Description: A simple integral-breadth-type program for analyzing diffraction line broadening. The program calculates domain size and strain from input integral breadths of at least two physically broadened diffraction-line profiles according to the Warren-Averbach approach. More details in J. Appl. Cryst. 28 (1995) 244.
References: http://www.boulder.nist.gov/div853/balzar/breadth.htm

Entered: Sat Feb 20 12:00:10 NFT 1999
Distribution: Free
Application fields: Chemistry.
Description: Program for detecting missing symmetry elements in crystal structures. [J. R. Hester & S. R. Hall (1996). J. Appl. Cryst. 29, 474-478].
References: http://www.crystal.uwa.edu.au/xtal/gx3.6/info.html

Entered: Fri Mar 7 20:02:08 NFT 1997
Operating systems: Irix, OSF1.
Application fields: Biology.
Bibliography: http://Lagrange.mrc-lmb.cam.ac.uk/buster/BusterHome.phtml

Entered: Mon Oct 25 14:02:38 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Visualisation , transformation and analysis of crystallographic coordinates. Allows for both crystallographic and non-crystallographic transformations, with such modifications as bond lengths, angles and torsions, as well as reorientations of molecules within the unit cell.
References: /sincris-top/logiciel/baxmap/index.html

bca-spreadsheets

Entered: Fri Feb 4 12:25:06 NFT 2000
Operating systems: Windows.
Type: Binary.
Languages: Excel Microsoft.
Distribution: Free
Application fields: Diffraction, Minerals, Materials Science, Powder.
Description: series of Crystallographic Spreadsheets in EXCEL format collated by David Taylor and the Industrial group of the BCA (British Crystallographic Association). Includes calculations relating to thin films, pattern and peak position correction, manual search match sheet, X-ray penetration, size/strain calculation.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/bca-spreadsheets/

Entered: Wed Nov 26 11:11:24 NFT 1997
Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Mathematics.
Description: Benchmark of a large number of publicly-available FFT implementations, both in C and in Fortran, and measures their performance and accuracy over a wide range of transform sizes.
References: http://theory.lcs.mit.edu/~benchfft/

Better User Group Software

Entered: Mon Jan 6 13:31:02 NFT 1997
Operating systems: Unix, Windows, VMS, .
Distribution: Free
Description: New Opportunities for Better User Group Software at
References: http://www.esrf.fr/computing/nobugs/nobugs_top.html

Biological software EBI

Entered: Mon Jan 6 13:39:22 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Biology.
Description: Archive for biological software EBI
References: The EBI Molecular Biology Software Archive

Bond Valence Wizard

Entered: Wed Oct 29 13:39:20 NFT 2002
Operating systems: Windows .
Distribution: Free
Type: Binary
Language: Delphi
Application fields: Modeling Structure
Bibliography: J.Struct.Chem.(1998) 39(4),575
Description: Stand-alone program which predicts bond lengths by the Bond Valence Method. Complex structures up to 6480 different atomic positions are acceptable. Uses GUI and user-extendible database for unit length parameters which bases on I.D.Brown's tables.
References: http://orlov.ch/bondval/

Biological software JHU

Entered: Mon Jan 6 13:39:20 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Biology.
Description: Archive for biological software at JHU.
References: Archives for Biological Software and Databases Around the World

Entered: Tue Jan 5 7:41:12 NFT 1999
Operating systems: Unix.
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: Biology.
Description: Bioperl is an association of developers of public domain Perl tools for computational molecular biology
References: http://bio.perl.org/

Entered: Tue Sep 1 10:54:13 DFT 1998
Operating systems: Unix.
Distribution: Free
Application fields: Chemistry.
Description: Chemical Computing. 2D structure editor and display and much more.
References: http://www2.ccc.uni-erlangen.de/cactvs/index.html

Entered: Wed Jul 18 10:17:56 DFT 2007
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Application fields: Powder.
Distribution: Free Academic Use
Description: To refine parameters in the harmonic approximation. refines individual thermal, scale, extinction parameters in caf2 type structures
References:: http://www.saraxraygroup.net/

Entered: Wed Jul 18 10:17:56 DFT 2007
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free Academic Use
Application fields: Powder.
Description: To refine parameters in the anharmonic approximation. refines individual thermal, scale, extinction parameters in caf2 type structures
References:: http://www.saraxraygroup.net/

Entered: Wed May 24 10:17:56 DFT 2000
Operating systems: Unix.
Type: Source.
Languages: Tcl/Tk.
Distribution: Free
Bibliography: J. Appl. Cryst. (2000). 33, 992
Description: Crystallographic calculator to work with vectors defined either in real or in reciprocal three-dimensional space, expressed either in Cartesian or in crystallographic (fractional) coordinates. Unit cells can be defined also either in real or in reciprocal space.
References: mailto:sacha@lcm3b.u-nancy.fr

CAMEL JOCKEY

Entered: Fri Oct 25 16:43:42 DFT 1996
Distribution: Free
Application fields: Scattering.
Description: absorption correction programs
References: ftp://ftp.unige.ch/pub/soft/crystal/camel/camel.html

Entered: Fri Jun 11 17:01:05 DFT 1999
Operating systems: HPUX, Windows, VMS.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.
References: http://www.isc.mlib.cnr.it/caos/ , http://www.ccp14.ac.uk/ccp/web-mirrors/caos/caos/

Entered: Tue Jul 1 12:33:51 DFT 1997
Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: Fortran.
Application fields: Mathematics.
Description: CCSL (Cambridge Crystallographic Subroutine Library) is a library of fortran subroutines from which you can easily build your own programs. Both the CCSL library and a few fortran programs that have been built using this library including FOURPL and FOURTK, least squares-programs, etc, are available free of charge from the author Jane Brown (brown@ill.fr). The library is strict f77 and has been installed in both VMS and UNIX machines
References: mailto:brown@ill.fr

Entered: Fri Nov 15 17:24:22 NFT 1996
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Powder programs of all sorts
References: CCP14 Program Suite

CCP14 Solutions

Entered: Wed Jun 7 9:55:46 DFT 2000
Operating systems: Unix, MacOS, Windows, .
Type: Source, Binary.
Distribution: Free
Application fields: computation, all fields.
Description: Advices to solve problems in a variety of fields such as molecular modelling, unix, fortran and all fields related to crystallography.
References: http://www.ccp14.ac.uk/solution/

Entered: Fri Oct 31 9:02:04 NFT 1997
Distribution: Free
Application fields: Biology.
Description: Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.
References: http://www.dl.ac.uk/CCP/CCP4/main.html , ftp://ccp4a.dl.ac.uk/pub/ccp4/ , ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ , ftp://pfweis.kek.jp/mirror/ccp4/ccp4

Entered: Sat Apr 8 18:04:24 DFT 2000
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction, Minerals, Mathematics, Materials Science, Powder, Structure, Scattering, Structure determination, Topology, symmetry.
Description: The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography.
References: http://www.ill.fr/dif/ccsl/

Entered: Mon Jan 21 12:08:33 NFT 2002
Operating systems: Unix.
Type: Source.
Languages: C++, Python.
Application fields: Mathematics, Topology, symmetry.
Description: The Computational Crystallography Toolbox (cctbx) is a reusable scientific software library for: - the development of crystallographic structure determination programs. - the integration of existing crystallographic programs through helper scripts. - hands-on teaching crystallographic concepts. The cctbx is designed with an open and flexible architecture to promote extendability and easy incorporation into other software environments.
References: http://cctbx.sourceforge.net/

Entered: Tue Jan 7 11:20:06 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Powder, Minerals, Chemistry.
Description: Powder XRD Software. Unit-cell
References: ftp://ftp.minerals.csiro.au/pub/xtallography/david-hay-XRD-software/

CELLTR, HKLTR, COORDTR

Entered: Fri May 15 18:24:28 DFT 1998
Operating systems: Unix, Windows, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J.A.C. (1998) 31, 110-111
Description: Transformation of cell data, Miller indices and atomic coordinates and their estimated standard deviation. Copies available by the Managing Editoe, IUCr Office, 5 Abbey square, Chester CH1 2HU, England, ref: TH0013
References: mailto:ihsuh@hanbat.chungnam.ac.kr

CGI programing

Entered: Tue Jan 7 11:18:58 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Teaching.
Description: Crystallographic computing tutorial about CGI
References: CGI Programming

Entered: Tue Mar 11 8:27:34 NFT 1997
Operating systems: Unix, VMS, .
Distribution: Free academic
Application fields: Biology.
Bibliography: http://yuri.harvard.edu/charmm/ch-paper.html
Description: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations.
References: http://yuri.harvard.edu/charmm/charmm.html

Entered: Mon Oct 18 9:31:34 DFT 1999
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Chemical structure plug-in that allows to include dynamic chemical structures in your Web pages. Requires ISIS/Draw
References: http://www.mdli.com/chemscape/chime/default.html

Entered: Wed Sep 29 16:39:58 DFT 1999
Operating systems: Unix, Irix, Solaris, OSF1, Linux.
Type: Source.
Languages: Fortran, csh.
Distribution: Free
Application fields: Biology, Diffraction, Structure determination, MAD crystallography.
Bibliography: http://www.embl-hamburg.de/~Gwyndaf/Thesis/Thesis.html
Description: To calculate anomalous scattering factors from X-ray fluorescence data measured from protein samples. Calculates the f'' and f' contributions to anomalous scattering and determines X-ray energies where f'' is maximum and f' is minimum, i.e. energies appropriate for collection of multiple wavelength diffraction (MAD) data.
References: http://lagrange.mrc-lmb.cam.ac.uk/doc/gwyndaf/Chooch.html

Entered: Fri Nov 15 17:24:48 NFT 1996
Distribution: Free
Description: Crystallographic Information Files, a complete
References: (IUCr) Crystallographic Information File

Entered: Thu Jun 19 8:49:13 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure.
Description: Converts CIF files to assorted tables, SHELXL-93 input files, experimental write up etc.
References: http://www.chem.tamu.edu/services/crystal/programs/cif2.zip

Entered: Fri Mar 7 20:02:10 NFT 1997
Type: Source.
Languages: C++.
Distribution: Free
Application fields: Structure determination.
Bibliography: http://www.iucr.org/journals/jac
Description: Software library that provides simple and convenient access to CIF dictionaries and data files. J. Appl. Cryst. (1997), 30, 79-83
References: http://ndbserver.rutgers.edu/mmcif/software/CIFLIB , http://ndbserver.nibh.go.jp/NDB/mmcif/software/CIFLIB/ , http://ndbserver.ebi.ac.uk:5700/NDB/mmcif/software/

Entered: Thu Nov 22 17:25:25 NFT 2007
Operating systems: Windows, MacOS, Linux.
Distribution: Free
LanguageEM>: Java
Application fields: Structures, Biology.
Bibliography: J. Appl. Cryst. (2007), 40, 5, 966
Description: Tool for the analysis of X-ray fibre diffraction patterns and diffraction simulation from atomic structural models
References: l.c.serpell@sussex.ac.uk

Entered: Fri Nov 15 17:25:25 NFT 1996
Operating systems: Unix, VMS.
Distribution: Free
Application fields: Biology.
Description: Multiple alignement program
References: Clustal W on-line help

Entered: Fri Sep 25 9:34:19 DFT 1998
Operating systems: Unix, Irix, Windows, Linux.
Languages: Fortran, Tcl/Tk, Tix.
Distribution: Free
Application fields: Diffraction, Materials Science, Powder.
Description: Multipurpose program that can be used for displaying diffraction data, manual indexing and peak fitting and other nifty stuff. CMPR is designed to be expanded by the users.
References: http://rrdjazz.nist.gov/~toby/cmpr.html

Entered: Fri Jan 11 12:47:49 DFT 2008
Operating systems: Unix, HPUX, Irix, Cray, AIX, Solaris, Windows, OSF1, Linux.
Type: Source.
Languages: C.
Distribution: Free academic
Bibliography: Acta Cryst. (1998) D54, 905-921
Description: Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data..
References: http://cns.csb.yale.edu/v1.1/

Entered: Tue May 23 9:25:55 DFT 2000
Operating systems: Irix, Linux.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: Based on X-PLOR¨ and CNS. Offers functionality that can significantly increase the speed of the structure solution process. Integrates X-ray diffraction and NMR spectroscopic data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional molecular structures.
References: http://www.msi.com/life/products/cnx/index.html

Entered: Tue Jan 7 18:45:00 NFT 2003
Operating Systems: Linux
Type: Source
Language: Tcl/Tk
Distribution: Free
Bibliography: J. Appl.Cryst. 35, 5, 644 (2002)
Description: An automated comparison of orientations defined as a list or several lists of corresponding Eulerian angles can be performed using the interactive program COMPANG. When calculating the closeness of orientations, this program allows one to take into account the symmetry operations of the space group as well as non-crystallographic symmetry. The similarity of orientations can be considered at a given accuracy, thus allowing a user to identify the groups of close orientations, i.e. their clusters. The size of such clusters can be used as a criterion to choose the correct orientation in difficult cases of molecular replacement.
References: sacha@lcm3b.uhp-nancy.fr

Entered: Thu Jun 19 8:55:11 DFT 1997
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: reads a SHELXL-PLUS file (with bond distances) and outputs a pair-wise statistical comparison of bond lengths.
References: http://www.chem.tamu.edu/services/crystal/programs/

Entered: Wed May 24 10:12:16 DFT 2000
Operating systems: Irix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Bibliography: J. Appl. Cryst. (2000). 33, 990-991
Description: Allows protein electron density isosurfaces to be rendered in triangulated form suitable for input into the popular MOLSCRIPT and Raster3d packages. This method of display leads to more easily interpretable pictures and can dispense with the need for stereo-pair presentation.
References: http://www.bioresi.com.au/conscript

Entered: Fri Jun 5 12:27:21 DFT 1998
Operating systems: Unix, Windows.
Type: Source.
Languages: Tcl/Tk.
Distribution: Free
Application fields: Biology, Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 402-410
Description: Converts the rotation description from any molecular-replacement system to any other.
References: mailto://sacha@igbmc.u-strasbg.fr

Entered: Fri Nov 15 17:26:12 NFT 1996
Application fields: Biology.
Description: Generation of 3D coordinates
References: 3D Coordinates for Chemical Structures

Entered: Thu Jan 4 15:28:59 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy, Graphics, visualization, virtual reality.
Description: Processing of electron microscope images both from inorganic and from biological specimens. The functions avaliable include quasioptical filtering, correction for the CTF, crystallographic symmetry averaging, and others.
References: http://www.calidris-em.com/crisp.htm

Entered: Fri Nov 15 17:36:00 NFT 1996
Application fields: Chemistry, Structure determination.
Description: Calculation of rigid unit mode spectrum for framework crystal
References: CRUSH: The rigid unit mode program

Entered: Mon Sep 7 9:48:52 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Powder.
Description: Powder Indexing Suite for DOS/Windows (linking/incorporating DICVOL, ITO and TREOR) is now available on the CCP14 site.
References: http://www.ccp14.ac.uk/tutorial/crys/index.html

CRYSCOMP-CRYSDRAW

Entered: Fri Nov 15 17:27:34 NFT 1996
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure determination, Minerals.
Description: Set of two programs for crystallographic computing and drawing
References: /sincris-top/logiciel/prg-cryscomp.html

Entered: Thu Oct 21 10:03:02 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Structure determination.
Description: Conversion utility. Include simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; computation of bond lengths and angles; and transformation of (hkl) index data, such as diffraction data.
References: http://www.shapesoftware.com/

Entered: Wed Jul 21 9:33:37 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Powder.
Description: A Powder-indexing wizard in the form of a family of DOS scripts and programs for running indexing programs automatically. Provides links to a number of indexing programs. Replaces Crys2run
References: http://www.ccp14.ac.uk/tutorial/crys/index.html

CRYSTAL PALACE

Entered: Fri Nov 15 17:36:00 NFT 1996
Operating systems: Windows, Unix.
Application fields: Scattering, Materials Science, Minerals, Chemistry.
Description: Plot program of Laue patterns for crystal orientation
References: /sincris-top/logiciel/prg-cryspalace.html

CRYSTALVIEW

Entered: Fri Nov 15 17:38:51 NFT 1996
Operating systems: Windows, MacOS.
Distribution: Free
Application fields: Teaching, Graphics, visualization, virtual reality, Topology, symmetry.
Description: Unit cell and stereoprojection drawing
References: /sincris-top/logiciel/prg-crystalview.html

Entered: Fri Nov 15 17:38:51 NFT 1996
Operating systems: Windows.
Application fields: Structure determination.
Description: Crystal Structure Determination package (CSD) is a
References: http://imr.chem.binghamton.edu/zavalij/CSD.html

Entered: Mon Jul 6 8:56:19 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Minerals, Structure determination.
Description: Reads a Cambridge Structural Database DAT file and extracts the structures as SHELX refcode.RES files(Non-interactive).
References: http://www.missouri.edu/~chemlb/

Entered: Tue Apr 22 12:04:58 DFT 1997
Operating systems: Unix, MacOS, Windows, VMS, .
Description: CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser
References: http://www.csir.org/

Entered: Wed jul 18 9:29:59 NFT 2007
Operating systems: Windows.
Type: Binary.
Language: Fortran.
Distribution: Free Academic Use
Application fields: Characterization, Powder.
Description: Applicable to cubic systems only (!). Many indexing programs for a general crystallographic system are freely available nowadays. Many of them do the indexation only. This program (at present only for cubic systems), does many useful additional tasks.

BR> References: http://www.saraxraygroup.net/

Entered: Fri Mar 6 9:29:59 NFT 1998
Operating systems: HPUX.
Distribution: Commercial
Application fields: Characterization, Electron microscopy.
Description: Many-beam dynamical calculation (Schäublin and Stadelmann, 1987) of CTEM and CBED contrast of some defects (dislocations, planar faults, interfaces) in cubic, tetragonal and hexagonal crystals.
References: http://cimewww.epfl.ch/CIOL/html/cufour.html

Entered: Fri Nov 15 17:39:08 NFT 1996
Application fields: Structure determination, Chemistry, Graphics, visualization, virtual reality.
Description: ICSD display software
References: Crystal Visualizer

Ca.R.Ine Crystallography

Entered: Mon Aug 30 10:09:03 DFT 2004
Operating systems: MacOS, Windows, Linux.
Type: Binary.
Language: C++
Distribution: Commercial
Application fields: Modelling, Materials Science, Powder, Scattering, Topology, symmetry, Teaching.
Description: Interactive representation of direct and reciprocal lattice network, stereographic representations and X-Ray diffraction diagrams. MacOS versions limited to 68xx.
References: http://pro.wanadoo.fr/carine.crystallography/

Entered: Wed Jun 18 12:05:59 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Refinement of lattice parameters for all symmetries.
References: ftp://ftp.minerals.csiro.au/pub/xtallography/david-hay-XRD-software

Entered: Tue Jul 20 10:08:17 DFT 1999
Operating systems: Irix, AIX.
Distribution: Commercial
Application fields: Biology.
Description: Molecular simulation package from Molecular Simulations. Easy-to-use simulation and modeling environment, offering a broad range of scientific application modules.
References: http://www.msi.com/solutions/products/cerius2/index.html

Entered: Fri May 19 10:21:31 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure, Structure determination.
Description: Performs a "Best Solution" based on the ratio of Observed to Calculated peaks for a particular cell/spacegroup combination. It can thus highlight interesting cells that may not have a high FOM, but on the basis of parsimony of excess reflections.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ , http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/ , ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/

Entered: Thu Sep 18 8:41:29 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality, Modelling.
Description: Welcome to the Chem-Ray Homepage. Chem-Ray is a molecular graphics program written for Windows-95. A demo version of Chem-Ray is available for downloading. The full version of Chem-Ray is available from by the Molecular Structure Corporation
References: http://www.chem.sunysb.edu/msl/chemray/ , http://www.msc.com/

Entered: Tue Sep 1 11:55:20 DFT 1998
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: Molecular modeling with a full feature set and easy-to-use tools. Build models using click-and-drag operations. Open files created in all industry-leading modeling formats. Display orbitals and structures calculated in Chem3D Ultra or Chem3D Pro. Save your work as GIF, EPS, PICT, WMF, Cartesian coordinate, or Chem3D native file format. Add 3-D structures to your reports, graphs, or presentations.
References: http://store.camsoft.com/store/

Entered: Fri Oct 25 16:52:53 DFT 1996
Distribution: Free
Application fields: Chemistry.
Description: A UK based software database for chemistry
References: Chemdex

Entered: Tue Sep 1 12:04:21 DFT 1998
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality.
Description: Drawing of chemical structures and reaction mechanisms.
References: http://store.camsoft.com/store/

Entered: Fri Nov 15 17:22:51 NFT 1996
Distribution: Commercial
Application fields: Chemistry.
Description: The CS ChemOffice suite includes CS ChemDraw(tm), the
References: Welcome to CambridgeSoft!

Entered: Thu Sep 17 8:40:54 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality.
Description: Drawing of molecular structures. Extended DREIDING molecular mechanics force fields geometries, includes hydrogen bonding, calculates anumber of physical parameters.
References: http://home.ici.net/~hfevans/chempen3d.htm

Entered: Tue Apr 17 9:44:36 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure, Teaching.
Description: All-purpose chemical drawing and graphics software. Use templates or free-hand. Click and draw molecules, ions, stereobonds, text, polygons, arrows, etc. Automatic calculation of MW and formula. See estimates of density, refractive index, molar volume, etc. Includes a molecular mechanics 3D optimizer for organic compounds, and a 3D viewer.
References: http://www.acdlabs.com/download/chemsk.html

Chemistry 4-D Draw

Entered: Fri Nov 15 17:22:44 NFT 1996
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry.
Description: chemistry drawing programm
References: ChemInnovation Software

Chemistry Dept Texas

Entered: Thu Jun 19 8:58:04 DFT 1997
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: A number of utilities for structure determination around SHELX and other programs.
References: http://www.chem.tamu.edu/services/crystal/programs/

Chemistry Engines

Entered: Fri Oct 25 16:55:29 DFT 1996
Application fields: Biology.
Description: WWW user interface for file conversion. PDB, MDL, MOL2, XYZ, Alchemy, CHARMm) into images (GIF, PS, RGB, RAS, BMP, PPM, molfiles (PDB, MOL2) into VRML files
References: Jozsef's Chemistry Engines

Entered: Wed Jun 4 9:58:26 DFT 1997
Operating systems: Unix, .
Type: Source.
Distribution: Free
Application fields: Instrumentation, Structure determination.
Description: Little utility program to scan a CAD4 data file for reflections which are suitable for making psi scan data for an absorption correction. The new twist is that if a reflection passes some preliminary criteria (on theta and net intensity), but the chi value is too low, the program then calculates the chi values for the non-Friedel pair symmetry equivalents for that reflection.
References: ftp://laue.chem.ncsu.edu/pub/X-ray/chi90s/

Entered: Tue Apr 6 11:57:33 DFT 1999
Operating systems: Unix, Linux.
Type: Source.
Languages: Fortran, Perl, C.
Distribution: Free
Application fields: Databases.
Bibliography: J. Appl. Cryst. (1998). 31, 965-968
Description: Eases the task of adding a CIF file input interface to existing Fortran or C programs. It generates a customized input function from user-specified variable names in a DDL dictionary. This function can be then be linked into C or Fortran programs. Bison, Flex, Perl and C must already be installed.
References: ftp://anbf2.kek.jp/pub/cif/cifsieve_1.21.tar.gz

ClustalW interface

Entered: Fri Feb 21 17:42:02 NFT 1997
Operating systems: MacOS, Solaris, Irix, Unix.
Distribution: Free
Description: graphical interface for ClustalW. Uses the NCBI toolkit.
References: ftp://ftp-igbmc.u-strasbg.fr dans le dossier /pub/ClustalX

Entered: Fri May 9 16:10:26 DFT 1997
Operating systems: Irix, MacOS, Solaris, Windows, OSF1, Linux, VMS.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: Cn3D is a new structure viewer that is based on the Entrez data model. It is a client-server application - meaning you can immediately fetch structures you wish to see over the Internet in a single session.
References: http://www.ncbi.nlm.nih.gov/Structure/cn3d.html

ConInspector

Entered: Fri Nov 15 17:25:25 NFT 1996
Operating systems: Unix, Windows, VMS.
Application fields: Biology.
Description: Advanced consensus definition and recognition
References: AG BIODV: Software Development for Molecular Biology

Entered: Fri May 1 10:45:45 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Materials Science.
Description: wafer mapping, texture mapping and reciprocal space mapping in an easy-to-use and easy-to-understand form.
References: http://www.bede.com/contour.html

Entered: Fri Nov 15 17:26:05 NFT 1996
Operating systems: Windows.
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: User Friendly Powder XRD Data Inter-Conversion Software
References: Crystallography World Wide - List of PC (and Mac) Rietveld and Related Powder Diffraction Software - User Friendly Powder XRD Data Inter-Conversion Software

Entered: Mon Apr 2 16:38:58 DFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure.
Description: Converts fractional coordinates to cartesian coordinates and cartesian coordinates to fractional coordinates for all crystal systems. Calculates d values from SHELX hkl data file.
References: http://www.geocities.com/mehmet_kabak , http://www.ankara.edu.tr/faculties/science/physics_eng/

Entered: Thu Feb 26 10:38:58 DFT 2004
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure.
Description: For converting between different X-ray powder diffraction file formats.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/convx/

Entered: Fri Nov 15 17:27:34 NFT 1996
Operating systems: Unix.
Application fields: Biology.
Description: To identify and delimitate consensus elements
References: AG BIODV: Software Development for Molecular Biology

Entered: Thu Apr 3 10:03:33 NFT 2003
Operating systems: Unix.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Direct methods method using Karle-Hauptmann matrices instead of triplet relation for solving difficult structures.
References: http://chemb0b.leidenuniv.nl/~rag

Crystal Diffract

Entered: Mon Apr11 8:04:53 DFT 2005
Operating systems: MacOS
Type: Binary.
Distribution: Commercial
Application fields: Diffraction, Powder, Mineralogy
Description: To simulate x-ray and neutron powder diffraction patterns from CrystalMaker binary files - or directly from CrystalMaker via a menu command. Detailed measurement, indexing and manipulation of diffraction patterns is possible in real time, with extensive control over diffraction parameters.
References: http://www.crystalmaker.com/products.html/

CrystalExplorer

Entered: Thur June06 8:04:53 DFT 2007
Operating systems: Windows, Linux, MacOS
Type: Binary.
Distribution: Free for Academic Use
Application fields: Visualization
Description: Visualization of molecular crystal structures using Hirshfeld surfaces
References: http://hirshfeldsurface.net/CrystalExplorer

Crystal Maker

Entered: Mon Apr11 8:04:53 DFT 2005
Operating systems: Windows, MacOS
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization
Description: fully-interactive visualization and analysis of crystal and molecular structures.
References: http://www.crystalmaker.com/

Crystal Monitor

Entered: Thu Oct 7 18:04:53 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: C++, Microsoft SQL.
Distribution: Commercial
Application fields: Databases, Instrumentation.
Description: Relational database application that captures and organizes all aspects of a crystlalization trial, from base chemicals through the collection and analysis of trial observations. Includes speech recognition for crystallization results input. Results are presented as pictographs, or can be captured as digital images via a camera interface.
References: http://www.emeraldbiostructures.com/monitor.htm

Crystal Office

Entered: Wed Sep 23 15:13:41 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality, Topology, symmetry, Teaching.
Description: Allows to interactively build crystals with 3-D graphics and space group position/symmetry tables: build a crystal from scratch, modify the atomic coordinates for crystals, replace the space group of a crystal with new groups, add symmetrical polyhedrons
References: http://www.atomicsoftek.com/

Crystal Packing Visualization

Entered: Mon Jan 6 13:32:29 NFT 1997
Operating systems: .
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML Crystal Packing Visualization
References: UBC Protein Crystallography

Crystal Studio

Entered: Wed Jun 23 16:22:38 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Commercial
Application fields: Electron microscopy, Graphics, visualization, virtual reality, Minerals, Structure.
Description: Software package for crystallography.Creates photo-realistic 3D crystal structures. Plots interactive powder XRD patterns, zone axis electron diffraction patterns and stereographic projections. Free demonstration version available
References: http://www.crystalsoftcorp.com/CrystalStudio

CrystalDesigner

Entered: Fri Dec 17 7:43:53 NFT 1999
Operating systems: MacOS.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure, Teaching.
Description: Tool for building, studying and visualising all kinds of crystal structures.
References: http://www.crystaldesigner.no/

CrystalDiffract

Entered: Fri Jun 13 21:30:43 DFT 2003
Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Diffraction, Teaching.
Bibliography: http://www.crystalmaker.co.uk/crystaldiffract/index.html
Description: Simulates, displays and manipulates X-ray and neutron powder diffraction patterns. Reads binary files and displays powder patterns as "films" or graphs. Structural and experimental parameters can be edited in real time, using the interactive parameter controls - ideal for seeing the effects of structural phase transitions!
References: http://www.crystalmaker.com/crystaldiffract/

CrystalExplorer

Entered: Tue Nov 22 21:33:11 DFT 2005
Operating systems: Windows, Linux, MacOS.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization.
Description: Designed principally to calculate, display and colour the Hirshfeld surface for a chosen molecule, or cluster or atoms, within a crystal.
References: http://www.theochem.uwa.edu.au/crystal_explorer

CrystalMaker

Entered: Fri Jun 13 21:33:11 DFT 2003
Operating systems: MacOS.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality, Powder.
Description: Crystal and molecular structures visualization. featuring real-time rotation and manipulation with photo-realistic graphics and powerful measurement tools. Allows manipulation, creation of new phases, defects... Simulates X-Ray and Neutron powder patterns.Demo may be useful as a viewer application for CIF, PDB, ICSD, CSSR and many
other data formats.
References: http://www.crystalmaker.com/crystalmaker/

Entered: Wed Jun 20 17:34:46 DFT 2001
Operating systems: Unix, MacOS, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Scattering.
Bibliography: J. Synchr. Rad. (2001), 8, 1109-1112
Description: Alternative utility to ATOMS containing most of the features of this standard program for converting crystallographic data to FEFF input.
References: http://www.lure.u-psud.fr/LogicScient/Crystalff/default.htm

Crystallographic Tool

Entered: Tue Jan 7 11:12:06 NFT 1997
Operating systems: Unix, Windows, .
Distribution: Free
Application fields: Topology, symmetry.
Description: Symmetry Equivalent Positions Generator CGI-bin
References: UBC Protein Crystallography

Crystallographic Toolbox

Entered: Thu May 3 12:12:07 DFT 2001
Operating systems: Irix, Windows, OSF1, Linux.
Type: Source, Binary.
Languages: C++, Python.
Distribution: Free
Application fields: Topology, symmetry.
Description: Collection of fundamental procedures for Computational Crystallography. Currently includes a unit cell toolbox, a space group toolbox (sgtbx) and an element toolbox for the handling of scattering factors and other element properties.
References: http://cctbx.sourceforge.net/

Crystallographica

Entered: Mon Jan 28 9:38:36 NFT 2008
Operating systems: Windows.

Type: Source, Binary
Distribution: Free
Application fields: Diffraction, Graphics, Powder, Teaching.

Bibliography: J. Appl. Cryst. (1997) 30 418-419
Description: Toolkit aimed at all scientists whose work involves crystallography. Combining an easy-to-use Microsoft Windows interface with a powerful and flexible crystallographic engine, it can serve as a ‘friendly crystallographer’ for the non-specialist, but has more than enough power to satisfy the most demanding professional. Ideal for teaching too!.
References: http://www.crystallographica.com

Crystallographica Search-Match

Entered: Mon Jan 28 9:38:36 NFT 2008
Operating systems: Windows. Type: Source, Binary
Distribution: Commercial
Application fields: powder, database, characterisation.
Description: Search match program for use with the International Centre for Diffraction Data's PDF databases: search algorithm for multi-phase identification, search using raw data, peak data or a combination of the two, Boolean PDF card retrieval and display, interface to Crystallographica, peak search and background subtraction tools, powder pattern simulation.
References: http://www.crystallographica.com

Entered: Fri Oct 1 12:11:54 DFT 1999
Operating systems: Irix, MacOS, Windows, Linux.
Type: Binary.
Distribution: Free
Application fields: Structure.
Description: The Crystals system consists of Crystals and Cameron and specially recompiled versions of SIR92 and SHELXS. SIR and SHELXS provide the direct methods. Crystals and Cameron provide everything else including absorption correctionsdata reduction , powerful atomic and structural parameter editor, hydrogen atom placement, graphical model of the structure, sophisticated refinement with constraints and restraints, various weighting schemes for Fobs, analysis of residuals, fourier maps and contour plots, publication tables and cifs colour thermal ellipsoid plots
References: http://www.xtl.ox.ac.uk/crystals.html

Entered: Mon Mar 22 11:52:02 NFT 1999
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Characterization.
Description: Liebau classification of silicates,ring statistics for tetrahedral networks, interactive graphical display
References: http://www.is.informatik.uni-kiel.de/~hjk/crystana.html

Entered: Fri Dec 18 19:38:04 NFT 1998
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Databases.
Bibliography: J. Appl. Cryst. (1992) 25, 663.
Description: A utility program for converting Cambridge Structural Database atom coordinate files to SHELX format.
References: ftp://cic.chem.wisc.edu/csdshl

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Copyright IUCr and UPMC, Paris, France, Please send your comments and your suggestions to Yves Epelboin,Yves.Epelboin@lmcp.jussieu.fr