Crystallographic Software Database
Last updated
22.11.2005
A
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ABSCYL
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/
ABSEN
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
ABSORB
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
ACNUC
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
ADM
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/
ALIGN
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
ALTWYCK
Entered: Thu Dec 18 12:15:01 NFT 1997
Operating systems: Unix, Windows, VMS, .
Distribution: Free
Application fields: Topology, symmetry.
Description: Stand-alone program which aims at producing the general
position and
Wyckoff positions for any Hermann-Mauguin space group
symbol listed in International
Tables for Crystallography, Vol. A (1983).
References: http://ylp.icpet.nrc.ca/altwyk/
AMBER
Entered: Wed Oct 23 11:36:59 DFT 1996
Operating systems: Unix.
Application fields: Biology.
Description: Assisted Model Building with Energy Refinment.
References: AMBER
ANSIG
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
ANTHEPROT
Entered: Fri Oct 25 15:29:22 DFT 1996
Distribution: Free
Application fields: Biology.
Description: Protein analysis. Web on-line tool.
References: Mail Server
ARITVE
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
ARP/wARP
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/
ATOMS
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/
AUTO_XPL
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
AXES
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/
AZARA
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
Alscript
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
Altwyk
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
Amas
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
AmiraMol
Entered: Mon Sep 3 11:50:52 DFT 2001
Operating systems: Unix, HPUX, Irix, Solaris, Windows, Linux.
Type: Binary.
Languages: C++.
Application fields: Graphics, visualization, virtual reality.
Description: Object-oriented interactive system for 3D data visualization.
Combines Amira's strong capabilities for 3D data visualization
like
hardware accelerated volume rendering with specific tools
for molecular
visualization and data analysis.
References: http://www.amiravis.com/mol
Amps
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
Argus Labs
Entered: Tue Dec 11 17:31:30 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: support for rendering surfaces, 3D interactive molecule
builder, build and
optimize structures for the entire periodic table.
Features computational methods for
spectroscopy, geometry optimizations,
energies, and properties.
References: http://www.planaria-software.com
Assp
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/
AutoDock
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/
B [Top]
BABEL
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/
BALSAC
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
BEAM-ish
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
BGMN
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/
BIOMOL
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
BLANC
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/
BLAST
Entered: Fri Oct 25 16:34:58 DFT 1996
Application fields: Biology.
Description: Sequence similarity measurement
References: NCBI BLAST
Search
BOB
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/
BRAGI
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
BRASS
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
BRL
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
BREADTH
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
BUNYIP
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
BUSTER
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
Baxmap
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/
BenchFFT
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://www-sphys.unil.ch/ic/SoftPro/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
Bioperl
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/
C [Top]
CACTVS
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
CALCRYS
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
CAOS
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/
CCL
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
CCP14
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/
CCP4
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
CCSL
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/
CCTBX
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/
CELLSIZE
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
CHARMM
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
CHIME
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
CHOOCH
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
CIF
Entered: Fri Nov 15 17:24:48 NFT 1996
Distribution: Free
Description: Crystallographic Information Files, a complete
References: (IUCr)
Crystallographic Information File
CIF2
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
CIFLIB
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/
CLUSTAL W
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
CMPR
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
CNS
Entered: Tue Jul 6 12:47:49 DFT 1999
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: Suite, called Crystallography & NMR System (CNS),
developed for macromolecular structure determination by
X-ray
crystallographyor solution nuclear magnetic resonance
(NMR) spectroscopy.
Web and line interfaces.
References: http://atb.csb.yale.edu/cns_solve/
CNSsolve
Entered: Fri Feb 4 12:34:58 NFT 2000
Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, OSF1,
Linux.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: Macromolecular structure determination by X-ray
crystallography or solution nuclear magnetic resonance
(NMR) spectroscopy.
References: http://cns.csb.yale.edu/v1.0/
CNX
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
COMPANG
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
COMPDIS
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/
CONSCRIPT
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
CONVROT
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
CORINA
Entered: Fri Nov 15 17:26:12 NFT 1996
Application fields: Biology.
Description: Generation of 3D coordinates
References: 3D
Coordinates for Chemical Structures
CRISP
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
CRUSH
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
CRYS
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
CRYSCON
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/
CRYSFIRE
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
CSD
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
CSD2RES
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/
CSIR
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/
CUFOUR
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
CVIS
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/
Celsiz
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
Cerius2
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
Chekcell
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/
Chem-Ray
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/
Chem3D
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/
ChemDex
Entered: Fri Oct 25 16:52:53 DFT 1996
Distribution: Free
Application fields: Chemistry.
Description: A UK based software database for chemistry
References: Chemdex
ChemDraw
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/
ChemOffice
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!
ChemPen3D
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
ChemSketch
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
ChemWeb
Entered: Fri Nov 15 17:23:04 NFT 1996
Operating systems: Windows, MacOS.
Distribution:
Application fields: Chemistry.
Description: ChemWeb is a free chemistry drawing program for Web
publishing.
References:
/sincris-top/logiciel/prg-chemweb.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
Chi90s
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/
CifSieve
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
Cn3D
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
Contour
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
Convert
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
Converte
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/
ConvX
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/
CoreSearch
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
Crunch
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/
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/
Crystalff
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