SinCris

Crystallographic Software Database

Last updated 22.11.2007

S   [top]

SAL
Entered: Tue Jul 15 14:44:06 DFT 1997
Operating systems: Linux.
Type: Source, Binary.
Description: Scientific Applications on Linux references.
References:
http://SAL.KachinaTech.COM/
SAM
Entered: Mon Jan 6 13:16:39 NFT 1997
Operating systems: Unix.
Application fields: Biology.
Description: Sequence Alignment and Modeling System
References:
SAM: Sequence Alignment and Modeling System
SAPI
Entered: Tue Dec 11 17:45:44 NFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Multan-based program package. i. Random-starting multisolition direct methods ii.Automatic Patterson analysis for heavy-atom containing structures iii.Combination of Patterson and direct methods iv.Automatic detection and solution of superstructures v.Resoving enantiomorphous phase ambiguity vi.Solving heavy-atom substructures for proteins
References:
http://cryst.iphy.ac.cn/Project/cata_program/program.html#SAPI
SARA11
Entered: Mon Jun 9 8:48:57 DFT 2007
Operating systems: Windows
Type: Binary.
Languages: Fortran.
Distribution: Free Academic use
Application fields: Powder
Description: Refinement of various parameters of III-V and II-VI semiconductors (ZnS) and elemental (diamond) semiconductors. To refine parameters in the harmonic, anharmonic and charge transfer approximations. Refines individual thermal, scale, extinction parameters and the charge transfer from one atom to the other in ZnS type structures. Calculates the real and imaginary phase parts FA and FB of the structure factors. Includes Bijvoet differences in the analysis. Averages the Bijvoet equivalent reflections, etc., etc.
References:
http://www.saraxraygroup.net/
SASdata analysis from biological macromolecules
Entered: Thu May 9 8:48:57 DFT 2003
Operating systems: Unix, Windows
Distribution: Free
Application fields: Structure determination, biology
Description: All That SAS - a data analysis program suite freely available to the research community by Dmitri I. Svergun, Michel H.J. Koch, Vladimir V. Volkov, Michael B. Kozin, Marc Malfois, Peter V. Konarev, Maxim V. Petoukhov, Anna V. Sokolova
References:
http://www.embl-hamburg.de/ExternalInfo/Research/Sax/program.html
SAS-OMEGA
Entered: Tue Sep 15 8:48:57 DFT 1998
Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Program computes Hauptman's three-phase structure invariant estimate for SAS data [omega = ph(h)+ph(k)+ph(l)]. Program Prequires 6 distinct magnitudes [E(h),E(k),E(l),E(-h),E(-k), E(-l), where h+k+l=0] and chemical composition of the cell.
References:
ftp://ftp.lmcp.jussieu.fr/pub/sincris/software/structure/
SCANPS
Entered: Tue Jan 7 11:08:33 NFT 1997
Operating systems: , Irix.
Type: Binary.
Application fields: Biology.
Description: protein sequence database scanning using
References:
ftp://geoff.biop.ox.ac.uk
SCARESCROW
Entered: Mon Jan 6 13:17:11 NFT 1997
Operating systems: Unix.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: A graphics proram for the analysis and display
References:
SCARECROW information
SCAT771
Entered: Sun Jun 24 10:08:36 DFT 2007
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free Academic
Application fields: Powder
Description: Having a set of h k l values and powder intensities, apply Lp and multiplicity corrections for any point group, and convert the intensity data into corresponding structure factors. Calculate the structure factors for the supplied set of h k l values, correct the structure factors for anomalous dispersion effects for 10 different wavelengths, calculate the real and imaginary parts of the structure factors, calculate the sin(theta)/lambda values and the atomic scattering factors of all the atoms that you specify in the structure and much more. EExists as GUI version named scat771win.
References:
http://www.saraxraygroup.net/
SDP for Windows
Entered: Sun Apr 25 10:08:36 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Commercial
Application fields: Structure determination.
Description: Complete crystallographic software package for small molecule structures, including data reduction, structure solution and refinement, calculation of derived parameters, real-time interactive graphics, presentation graphics and preparation of text and tables for publication. Windows 3.1, Windows 95 and Windows 98.
References:
http://www.bafrenz.com
SDS
Entered: Mon Jan 6 13:17:13 NFT 1997
Operating systems: .
Application fields: Structure determination.
Description: Ordinary Structure Refinement Program
References:
SDS
SEQIO
Entered: Mon Jan 6 13:17:20 NFT 1997
Operating systems: .
Application fields: Biology.
Description: A Package for Reading and Writing Sequence Files
References:
SEQIO: A Package for Reading and Writing Sequence Files
SETOR
Entered: Mon Jan 6 13:17:51 NFT 1997
Operating systems: Irix.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality.
Description: High-quality rendering of raster images of macromolecules.
References:
Abstract of J. Mol. Graphics and Setor license
SEXIE
Entered: Mon Jan 6 13:18:00 NFT 1997
Operating systems: .
Application fields: Chemistry.
Description: Calculation of Coordination Shells and Geometries
References:
ftp://xena.llnl.gov/ftp
SFAC331
Entered: Mon Jun 25 13:18:00 NFT 2007
Operating systems: Windows.
Distribution: Free Academic use
Type: binary.
Language: Fortran
Application fields: Powder
Description: For the generation and calculation of the X-ray structure factors and the real andimaginary parts of the structure factors of any crystalline system. Highly useful for beginners in the field. Exists as GUI versions named sfac331win and sfac331_mix for mixed structures..
Reference:
http://www.saraxraygroup.net/
SHADE
Entered: Wes Dec 26 13:18:00 NFT 2006
Operating systems: .
Distribution: Free GNU License
Type: server, source.
Application fields: structure, biology
Description: Estimates anisotropic displacement parameters for hydrogen atoms by combining a rigid-body analysis of the non-hydrogen-atom anisotropic displacement parameters (ADPs) with a contribution from internal atomic motion.
Bibliography:
JAC 2006, 39, 5, 757
Reference: http://shade.ki.ku.dk
SHADOW
Entered: Mon Jan 6 13:18:04 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Powder program. Peak fitting, see CCP14
References:
CCP14 Program Suite
SHAPE
Entered: Thu Oct 21 10:05:37 DFT 1999
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Drawing the external morphology (faces) of crystals and quasi-crystals. Also drawing of sections of crystals. The Professional edition (Windows only) includes two capabilities beyond those of the standard edition: quasi-crystals and sections/growth-zones.
References:
http://www.shapesoftware.com/
SHARP
Entered: Mon Jan 21 10:08:48 NFT 2002
Operating systems: Irix, Linux.
Distribution: Free academic
Application fields: Biology.
Description: A Statistical Heavy Atom Refinement and Phasing program
References:
http://www.globalphasing.com/sharp/
SHELX-97
Entered: Fri Jun 5 10:45:26 DFT 1998
Operating systems: Unix, Windows, VMS, .
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. See also SHELXS for PC versions.
References:
http://shelx.uni-ac.gwdg.de/SHELX/
SHELXS
Entered: Fri Jun 5 10:43:18 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: PC version (DOS and Windows) of the structure solution program SHELXS-86 by G. Sheldrick. Availability is restricted to registered users only. For registration as well as for versions for others systems. see SHELX-97.
References:
http://www.ucg.ie/cryst/shelx.htm
SIMPRO
Entered: Fri Mar 7 20:01:48 NFT 1997
Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials Science, Chemistry.
Bibliography: J.Ihringer, J. Appl. Cryst. 28, 618-619 (1995)
Description: Full Powder Pattern Fitting Program. Refinement of multible phases, of the wave vector components of a modulated structures, Lorentz polarisation...
References:
SIMPRO 1.2
SIMREF
Entered: Fri Mar 7 20:01:35 NFT 1997
Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials Science, Chemistry.
Bibliography: J.K. Maichle, J. Ihringer, W. Prandl, J. Appl. Cryst. 21, 22-27
Description: Simultaneous Rietveld Refinement with Multible Powder Datasets.
References:
SIMREF 2.4
SIR2002
Entered: Tue Sep 14 10:50:00 NFT 2004
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Structure.
Bibliography: J. Appl.Cryst. (2003), 36, 1103
Description: Ab initio resolution of macromolecular crystal structures.
References:
http://www.ic.cnr.it/
SIR97
Entered: Tue Sep 13 9:47:06 DFT 2004
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Evolution of SIR92. Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data.
References:
http://www.ic.cnr.it/
SITCOM
Entered: Thu Dec 28 9:27:12 DFT 2006
Operating systems: Linux.
Type: Binary.
Languages: C
Distribution: Free
Application fields: bilology, macromolecular cristallography
Bibliography:
JAC (2006), 39, 4, 618
Description: Facilitates the comparison of macromolecular substructures from different sources for validation purposes and to construct a consensus model containing sites from different substructures
References: http://schneider.group.ifom-ieo-campus.it/sitcom
SImPA
Entered: Wed Apr 2 9:27:12 DFT 1997
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Commercial
Application fields: Characterization, Diffraction, Graphics, visualization, virtual reality, Minerals, Materials Science, Powder.
Description: SImPA(Simplified Imaging Plate Analysis / version 1.3) provides the necessary tools to process a powder X-ray diffraction image recorded on a phosphor imaging plate for further analysis as follows: (1) Image display and manipulation, e.g. pixel intensity readout, image enhancement and enlargement; (2) Sample-to-plate distance calibration for the analysis of the X-ray diffraction image; (3) Imaging plate orientation correction; (4) Removal of spurious high intensity spots (e.g. Bragg spots from large single grains); (5) Azimuthal summation of pixel intensities for the construction of a high signal-to-background intensity profile as a function of the diffraction angle. SImPA offers an easy-to-use interface. A working version of SImPA (version 1.3) is available free of charge for evaluation.
References:
http://www.physics.uottawa.ca/~lpsd/simpa/simpa.htm , mailto:serge@physics.uottawa.ca
SF2CNS
Entered: Tue Jan 7 16:36:00 NFT 2003
Operating Systems: All
Languages: Fortran
Type: Source
Distribution: Free
Description: general purpose program to calculate CNS-formatted maps easily
References:
sacha@lcm3b.uhp-nancy.fr
SPACER
Entered: Thu Jun 26 14:43:56 DFT 1997
Operating systems: Windows.
Languages: Turbo-Pascal.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 187-181
Description: A program to display space-group information for a conventional and nonconventional coordinate system
References:
mailto: kstroz@us.edu.pl
SPASM
Entered: Mon Jan 21 12:27:30 NFT 2002
Operating systems: Unix.
Type: Source.
Languages: Perl.
Application fields: Biology.
Bibliography: JAC (2002) 35,1, 137-139
Description: Tool for pattern recognition in protein structures at the level of assemblies of individual residues. See DEJAVU for the same at the level of fold. Exist as server (cgi-bin at http adresse) and program (ftp adresse).
References:
http://portray.bmc.uu.se/spasm , ftp://xray.bmc.uu.se/pub/gerard/spasm
SPE
Entered: Mon Jan 6 13:20:20 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Topology, symmetry.
Description: Gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC.
References:
mailto:max@softhard.sk
SPEC
Entered: Mon Jan 6 13:20:20 NFT 1997
Operating systems: Unix.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: tools for acquiring, analyzing and plotting data
References:
CSS home page
SPGR4D
Entered: Fri Mar 7 20:02:10 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: http://www.iucr.org/journals/jac
Description: acomputer program to derive (3 1)-dimensional symmetry operations from two-line symbols J. Appl. Cryst. (1997), 30, 73-78
References:
mailto://fan@aphy01.iphy.ac.cn
SR5
Entered: Mon Jan 6 13:20:26 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Rietveld program
References:
FTP://ftp.minerals.csiro.au/pub/xtallography/sr5
SSM
Entered: Mon May 12 9:20:26 NFT 2003
Operating systems: Linux, SunOS, OSF
Distribution: Free academic
Application fields: Biology.
Description: Interactive service for comparing protein structures in 3D. Allows for: comparison of two structures, examination of a structure for similarity with the whole PDB or SCOP archives, best Ca-alignment of compared structures, download and visualization of best-superposed structures using RasMol (Unix/Linux platforms) or RasTop (MS Windows machines), linking the results to other services - OCA, SCOP, GeneCensus, FSSP, 3Dee, CATH, PDBSum, SWISS-PROT and ProtoMap.
References:
http://www.ebi.ac.uk/msd-srv/ssm/
STAMP
Entered: Mon Jan 6 13:20:26 NFT 1997
Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: Alignement and analysis of protein 3-D structures
References:
/sincris-top/logiciel/prg-stamp.html
STNET
Entered: Tue May 6 9:42:33 DFT 1997
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals, Powder, Structure, Structure determination.
Description: Drawing of Wulf nets. Part of the CCP4 suite
References:
http://www.dl.ac.uk/CCP/CCP4/main.html
STOE IPDS
Entered: Wed May 6 12:50:07 DFT 1998
Operating systems: Windows.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: Collection of software, from STOE, for measuring and evaluating intensities of twinned or grown-together crystals on the IPDS. Collection of images, multi-frames search, graphical representation, output (ShelX format) ...
References:
http://www.stoe.com/ipdssoft.htm
STR3DI
Entered: Wes Feb 2 14:25:04 NFT 2005
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Molecular modeller for organic chemists. Allows measure of every geometric parameter, examination of each atom, bond, bond length, bond angle, torsional angle, and their accompanying stereo-electronic effects, in any organic molecule.
References:
http://www.exorga.com/
STRATEGY
Entered: Tue Dec 16 17:57:36 NFT 1997
Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology, Instrumentation, Structure determination.
Bibliography: J. Appl. Cryst. (1997) 30, 551-554
Description: Program to aid in data collection strategy. You can run it after indexing the first frame using DENZO. Given the space group, it determines the spindle angle to start the data collection at.
References:
http://www.crystal.chem.ruu.nl/software/strategy.html
STRUCTURE TIDY
Entered: Mon Nov 16 18:23:35 NFT 1998
Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Crystal structure data.
Bibliography: J.Appl.Cryst. 20, 139 - 143 (1987).
Description: Crystal structure data for inorganic compounds may be standardized to avoid the confusion often encountered when comparing crystal structure data. Differing structure data of the same or an isotypic compound may be due to a different cell choice, a different unit cell origin, a rotation and/or inversion of the coordinate system and a different choice of the representative xyz triplets of the Wyckoff positions. More more details see Acta Cryst.A40, 169-183(1984), Acta Cryst.A41, 142-151(1985) and J.Alloys and Comp.197, 291-301(1993).
References:
http://www.cryst.chem.uu.nl/platon/pl000415.html
STRUVIR
Entered: Mon Jan 6 13:20:31 NFT 1997
Operating systems: VMS, Windows, Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Chemistry, Graphics, visualization, virtual reality.
Description: A STRUPLO to VRML converter. STRUVIR prepares .wrl
References:
STRUVIR
SUBGROUPGRAPH
Entered: Wed Oct 25 17:09:41 DFT 2000
Operating systems: Unix, Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Phys. (2000) 33, 1190
Description: Analysis of group-subgroup relations between space groups. Available both as stand alone program or through a Web interface.
References:
http://www.cryst.ehu.es/sg_graph_doc.html
SUPERFLIP
Entered: Thu Nov 22 8:57:16 DFT 2007
Operating systems: Windows, MacOS, Linux.
Type: Source, Binary.
Language: Fortran.
Distribution: Free
Application fields: Structure Determination
Bibliography: J. Appl. Cryst. (2007) 40,4, 786
Description: Solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron diffraction data.
References:
http://superspace.epfl.ch/superflip
SURFNET
Entered: Wed Apr 1 8:57:16 DFT 1998
Operating systems: Unix.
Type: Source.
Distribution: Free academic
Application fields: Biology.
Bibliography: Laskowski R A (1995) J. Mol. Graph., 13, 323-330.
Description: Generates surfaces and void regions between surfaces from coordinate data supplied in a PDB file.
References:
http://www.biochem.ucl.ac.uk/~roman/surfnet/surfnet.html
SYMMOL
Entered: Tue Jan 7 16:20:00 NFT 2003
Operating systems: Unix, MacOS, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst (2000) 33, 2, 417
Description: Symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out informations about the given set of atoms and informations concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.
References:
http://www.ccp14.ac.uk/ccp/web-mirrors/symmol/~pila/, http://ccp14.sims.nrc.ca/ccp/web-mirrors/symmol/~pila/, http://ccp14.semo.edu/ccp/web-mirrors/symmol/~pila/
Sacch3d
Entered: Mon Jan 27 10:59:29 NFT 1997
Operating systems: Unix, Windows, .
Languages: Java.
Distribution: Free
References:
Sacch3D: Structure
Sadian91
Entered: Tue Mar 11 8:13:35 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Structure.
Description: Sadian Searches for Atomic DIstances and ANgles in crystal structures. (W.H. Baur and D. Kassner: Sadian90 prepares input for DLS-76 (and does other things as well. Z. Krist. Suppl. Issue, No. 3, 15 (1991)))
References:
ftp://ftp.minerals.csiro.au/pub/xtallography/sadian91
San Diego Benchmark
Entered: Thu Nov 14 17:52:22 NFT 1996
Distribution: Free
Application fields: .
Description: benchmark for Crystallography by the San Diego Supercomputing
References:
A Crystallographic Benchmark
Scatfac
Entered: Wed Jan 31 17:38:23 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Scattering.
Description: X-ray Atomic Scattering factor display software which Can display 1 to 2 elements on the screen. can also output the data to an ASCII file
References:
http://www.ccp14.ac.uk/tutorial/lmgp/scatfac.htm
Searchmatch
Entered: Wed Feb 10 8:58:59 NFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Powder.
Description: Search match program for use with the International Centre for Diffraction Data's Powder Diffraction File: - powerful search algorithm for multi-phase identification - lightning-fast search using raw data, peak data or a combination of the two - fully integrated Boolean PDF card retrieval and display - user database, with interface to Crystallographica - fully integrated peak search and background subtraction tools - powder pattern simulation, including multi-phase mixtures - reads most common file formats - if not just ask! - writes reports directly to Microsoft Word
References:
http://www.OxfordCryosystems.co.uk/index400.html
SgInfo
Entered: Tue Jan 7 11:14:21 NFT 1997
Operating systems: Unix, Windows, , MacOS.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Topology, symmetry.
Description: Space group Info's - A comprehensive Collection of ANSI C
References:
SgInfo - Space group Info , SgInfo - Space group Info
ShakePSD
Entered: Fri Mar 31 16:35:18 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Structure determination.
Bibliography: J. Appl. Cryst. (2000). 33, 406-414
Description: To solve the structures of organic compounds automatically. Can discriminate whether a heavy-atom is included or not and can employ heavy-atom methods (Patterson function and search for all remaining atoms) or direct methods (tangent formula and/or minimal function).
References:
mailto:kokada@rdc.ricoh.co.jp
Shape_CCMS
Entered: Mon Jan 6 13:19:13 NFT 1997
Operating systems: .
Application fields: Biology, Chemistry.
Description: Analysis of structure and chemistry at the molecular surface
References:
CCMS Software--Shape
Shark frame grabber
Entered: Wed Apr 2 10:01:58 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: high quality digitisation of an image or diffraction pattern.
References:
http://www.calidris-em.com/shark.htm
Single Crystal
Entered: Mon Apr 11 8:50:54 NFT 2005
Operating systems: MacOS.
Type: binary
Distribution: Commercial
Application fields: Diffraction, Electron Microiscopy
Description: To visualize the reciprocal lattice, simulate electron diffraction patterns and display stereographic projections. SingleCrystal reads from CrystalMaker binary files - or loads data directly from CrystalMaker via a menu command. Real-time manipulation and measurement is possible.
References:
http://www.crystalmaker.com/products.html
Situs
Entered: Tue Feb 2 8:50:54 NFT 1999
Operating systems: Unix, Irix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Bibliography: J. Structural Biology, 1999, Willy Wriggers, Ronald A. Milligan, and J. Andrew McCammon.
Description: Program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy.Developed to provide a robust and quantitative method for the localization of biomolecular subunits in low-resolution data. Use of single-molecule density maps that can be obtained by subtraction of maps from specimens of variable subunit composition. The central algorithm is a topology-representing neural network to correlate features within the structural data sets.
References:
http://chemcca10.ucsd.edu/~situs/
SnB
Entered: Fri May 12 9:51:31 DFT 2000
Operating systems: Unix, Irix, AIX, OSF1, Linux.
Type: Binary.
Languages: Fortran, Java.
Distribution: Free academic
Application fields: Biology, Graphics, visualization, virtual reality, Structure determination.
Bibliography: Acta Cryst.D49, 179-181. (1993)
Description: Based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
References:
http://www.hwi.buffalo.edu/SnB/
Space Group Explorer
Entered: Mon Jan 6 13:19:13 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Topology, symmetry.
Description: Gives you immediate access to much of the
References:
Calidris Shareware Archive
Structure Tidy
Entered: Mon Jun 6 08:19:13 NFT 2005
Distribution: Free
Operating Systems: Unix
Application fields: structure determinatioin, topology
Description: puts crystal structures into standardized co-ordinates for comparison with other structures (to check if identical or isotypic). Available within Ton Spek's Platon (since Dec 2004)
Bibliography: E.Parthe and L.M.Gelato (1984). Acta Cryst., A40, 169-183. L.M.Gelato and E.Parthe (1987). J. Appl. Cryst. 20, 139-143. S-Z.Hu and E.Parthe (2004). Chinese J. Struct. Chem. 23, 1150-1160.
References:
http://www.cryst.chem.uu.nl/platon/pl000415.html
Suites_for_small_molecules
Entered: Mon Jan 27 10:56:01 NFT 1997
Operating systems: Windows.
Distribution: Free academic
Application fields: Chemistry, Structure determination.
Description: Review on suites of programs for small molecules
References:
/sincris-top/logiciel/prg-suite.html
Swiss-PdbViewer
Entered: Mon Jan 6 13:20:32 NFT 1997
Operating systems: MacOS.
Application fields: Biology, Biology.
Description: Macintosh application that can display
References:
Swiss-PdbViewer Home Page
Symmet
Entered: Thu Feb 24 8:57:32 NFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Materials Science.
Description: For the routine analysis of crystallographic texture by neutron diffraction
References:
http://www.ccp14.ac.uk/ccp/web-mirrors/chalk_river_pole_figure/

T   [top]

TER_SL
Entered: Mon Nov 24 9:49:04 NFT 1997
Operating systems: .
Type: Binary.
Languages: CGI Interface.
Distribution: Free
Application fields: Scattering.
Description: Calculates x-ray specular reflection from multilayers at grazing incidence. It can account for small interface roughness using Nevot and Croce's method, and the high rms roughness can be simulated with transition layers.
References:
http://sergey.gmca.aps.anl.gov/TER_SL.html
TESTSYM
Entered: Mon Jan 6 13:20:33 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: cell symetry checking, see CCP14.
References:
CCP14 Program Suite
TOP
Entered: Mon Feb 21 19:54:02 NFT 2000
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl. Cryst. (2000) 33,1, 176-183 http://journals.iucr.org/j/issues/2000/01/00/mf0003/index.html
Description: Protein TOPological comparison program which detects whether there are structural similarities between two proteins.
References:
http://bioinfo1.mbfys.lu.se/TOP
TOPAS-Academic
Entered: Mon Sep 27 09:26:49 NFT 2004
Operating systems: Windows.
Application fields: Chemistry, Mineralogy, Powder.
Distribution: Commercial
Description: General non-linear least squares system driven by a scripting language. Applied to solid state chemistry and optimization. Contains minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. Academic version of BRUKER-AXS TOPAS.
References:
http://pws.prserv.net/Alan.Coelho/
TOPOS
Entered: Tue Jan 13 17:26:49 NFT 2004
Operating systems: Windows.
Distribution: Commercial
Application fields: Topology, symmetry.
Description: Package for calculation of geometrical and topological properties of crystal structures.
References:
http://www.topos.ssu.samara.ru/
TOPXD
Entered: Thu Jan 25 12:39:19 NFT 2001
Operating systems: Unix, Irix, AIX, Solaris, OSF1, Linux.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Chemistry, X-ray charge density.
Description: Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism
References:
http://harker.chem.buffalo.edu/public/topxd/index.html
TRACER
Entered: Mon Jan 6 13:20:41 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Cell symetry checking, see CCP14.
References:
CCP14 Program Suite
TRACES
Entered: Mon Jan 6 13:20:49 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Minerals, Powder.
Description: Powder X-ray Diffraction Software.
References:
DIFFTECH - TRACES Powder X-ray Diffraction Software
TRANSQ
Entered: Fri Jun 12 17:44:30 DFT 1998
Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science.
Bibliography: J. Appl. Cryst. (1996) 29, 331-340
Description: General purpose program for the simulation of white beam Laue topographs.
References:
http://turquoise.lmcp.jussieu.fr/sincris-top/logiciel/transq/
TREOR90
Entered: Mon Jan 6 13:22:06 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: indexing, see CCP14.
References:
CCP14 Program Suite
TRY
Entered: Thu Nov 22 13:22:06 NFT 2007
Operating systems: Windows.
Type: Binary.
Distribution: Free Academic
Application fields: Diffraction, Structures.
Bibliography: J. Appl. Cryst. (2007) 40, 6, 1044
Description: Helps in crystal structure analysis of hard problems, with many atoms and few diffraction data, from the early stages (getting the correct model by trial), to the refinement stage.
References:
http://www.theochem.unisa.it/try.html
TVtueb
Entered: Mon Jun 26 8:26:52 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Diffraction.
Description: 2D analysis of paramagentic diffuse neutron scattering data.
References:
http://www.hmi.de/bereiche/N/NE/uni_tuebingen/tvtueb/tvtueb.htm
TWIN3.0
Entered: Tue May 22 17:16:55 DFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Description: The principle features of Twin3.0 for Windows are : 1.Single crystal data sets can be tested if they are subject to twinning by merohedry. 2.The volume fractions of the different twin domains can be estimated.
References:
mailto:vkahlen@uni-bremen.de
TeXsan
Entered: Mon Jan 27 10:56:01 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Structure determination.
Description: From data processing to structure solution, modeling, refinement
References:
Crystallographic Software: teXsan for Windows
TechDig
Entered: Mon Apr 12 7:45:51 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Modelling, Mathematics.
Description: Tool for digitizing data from an image of graph or plot.
References:
http://www.xnet.com/~ronjones/index.html
Tessel
Entered: Thu Oct 23 14:54:02 DFT 1997
Operating systems: HPUX, Linux, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: Tessel2 is a 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations.
References:
http://www.uniovi.es/~quimica.fisica/qcg/tessel/tessel.html
Thermo Calc
Entered: Mon Jan 6 13:20:39 NFT 1997
Operating systems: Windows, Unix, VMS, .
Application fields: Materials Science.
Description: Software and Databases for Thermodynamic Calculations
References:
Thermo Calc
Torsions
Entered: Mon Jan 6 13:20:41 NFT 1997
Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Phi-psi values from a PDB file
References:
ftp://bsmcha1.biochem.ucl.ac.uk/pub/martin/torsions.c
TreeView
Entered: Mon Jan 6 13:22:05 NFT 1997
Operating systems: Windows, MacOS.
Application fields: Biology.
References:
TreeView
TriMerge
Entered: Wed Apr 2 9:54:49 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: A full understanding of a structure can only be obtained from a three dimensional reconstruction of the structure. Our 3-dimensional programs TriMerge and TriView allow the 3-dimensional reconstruction of a structure from a tilt series of electron micrograph images, and the visualisation on the PC screen.
References:
http://www.calidris-em.com/trim.htm
TriView
Entered: Wed Apr 2 9:57:09 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: TriView for the 3-dimensional reconstruction of a structure on a PC. TriView gives PC users access to visualisation techniques normally only available on expensive workstations, and advanced programming ensures rapid response times, even on a PC.
References:
http://www.calidris-em.com/triv.htm
Triple
Entered: Thu Jan 4 15:32:38 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Electron microscopy.
Description: direct methods of solving structures from electron. For merging and scaling full three dimensional electron diffraction data, with full treatment of crystallographic symmetry. diffraction data, with full treatment of crystallographic symmetry.
References:
http://www.calidris-em.com/triple.htm
Triton
Entered: Mon Jan 6 13:39:18 NFT 1997
Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Image processing by Fourier transforms and wavelets.
References:
/sincris-top/logiciel/prg-triton.html#process
Turbo Frodo
Entered: Mon Jan 18 8:57:07 NFT 1999
Operating systems: HPUX, Irix, Linux.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: General purpose molecular modelling environnement to model de novo macromolecules, polypeptides as well as nucleic acids, to build such macromolecules from experimental 3-D data obtained from X-ray crystallography and NMr and to display the resulting models using various representations including Van der Waals and Connolly's molecular dot surfaces as well as spline surfaces. For Linux and HPUX use the Turbo Frodo X version.
References:
http://afmb.cnrs-mrs.fr/TURBO_FRODO/

U   [top]

UMWEG
Entered: Tue Jun 12 11:43:51 DFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Diffraction.
Bibliography: J.Appl. Cryst. (1999) 32, 355-361.
Description: Calculation and graphical representation of multiple diffraction patterns (Renninger-scans). Version 01.01
References:
http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
UNISOFT
Entered: Tue Jul 10 17:57:49 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Chemistry.
Bibliography: G. Eckold, M. Stein-Arsic, H.-J. Weber, J. Appl. Crystallogr. 20 (1987) p. 134.
Description: Lattice-Dynamical Investigations. Tool for phenomenological model calculations and optimisation of experiments. Calculate and display modes of lattice vibrations
References:
http://www.uni-pc.gwdg.de/eckold/uni.html
USF
Entered: Wed Jul 16 9:31:02 DFT 1997
Operating systems: Unix, VMS.
Application fields: Biology.
Description: Uppsala Software Factory. Manuals for (most of) Gerard's programs and links to other useful O or O-related information, programs and resources.
References:
http://alpha2.bmc.uu.se/~gerard/manuals/gerard_manuals.html
UWXAFS
Entered: Tue Jan 7 11:08:33 NFT 1997
Operating systems: Unix, VMS, Windows.
Type: Source.
Languages: Fortran.
Distribution: Commercial
Application fields: Materials Science, Scattering.
Description: Package for X-ray Absorption Fine Structure (XAFS)
References:
UWXAFS Home Page
UXDSUM
Entered: Mon Dec 21 10:34:10 NFT 1998
Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Description: Utility for the summation of several powder patterns contained in a Bruker .uxd file. The result is also a .uxd file containing one pattern. Fortran source code included together with an example.
References:
http://www.cristal.org/also.html
UnitCell
Entered: Wed May 13 10:53:09 DFT 1998
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: T J B Holland and S A T Redfern (1997) Mineralogical Magazine 61: 65-77.
Description: Refines cell parameters from powder diffraction data. Unlike most existing cell refinement programs it does not require initial estimates for cell constants. Incorporates regression diagnostics.
References:
http://www.esc.cam.ac.uk/astaff/holland/UnitCell.html

V   [top]

VALENCE
Entered: Thu Oct 21 10:17:11 DFT 1999
Operating systems: Unix, Windows, .
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Calculates the bond valence given the length of a particular bond, or the bond length given the valence.
References:
http://www.ccp14.ac.uk/ccp/web-mirrors/valence/
VALIST
Entered: Thu Oct 21 10:23:21 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Visual Basic.
Distribution: Free
Application fields: Structure.
Bibliography: Brown (1996) J. Appl. Cryst. 29, 479-480
Description: Calculates bond valences for each bond listed in the input file.
References:
ftp://ftp.ill.fr/pub/dif/valist
VCT
Entered: Mon Jan 6 13:22:31 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Variable count time data colection for Rietveld refinment
References:
ftp://ftp.minerals.csiro.au/pub/xtallography/sr5
VEC
Entered: Wed Nov 25 8:56:03 NFT 1998
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Shareware
Application fields: Structure feature prediction.
Bibliography: Elements of Inorganic Structural Chemistry E.Parthé (1996) K. Sutter Parthé Pub.
Description: Makes predictions for the most probable structural features of valence compounds (Zintl phases). For a given chemical formula crystal chemical, parameters are calculated which are used to predict the average number of homonuclear bonds. Assuming that a structure with an anionic or neutral tetrahedron complex exists, these parameters serve also to select the probable base tetrahedra with which the complex can be constructed. On the screen are shown schematic drawings of the selected base tetrahedra.
References:
http://www.univie.ac.at/Mineralogie/parthe2.htm
VEC-B
Entered: Tue Dec 11 17:43:16 NFT 2001
Operating systems: Windows.
Distribution: Free academic
Application fields: Electron microscopy, Graphics, visualization, virtual reality.
Description: Package for visual computing in electron crystallography. Includes: Preliminary processing of electron microscope images, Indexing and measurement of electron difffraction patterns, Determination of the defocus value from a single electron microscope image, Direct-method resolution enhancement of electron microscope images, Simulation of dynamical/kinematical electron diffraction patterns and electron microscope images, 2-, 3- and 4-dimensional FFT, 2-dimensional half-tone-graph, display of 2-, 3- and 4-dimensional Fourier maps Contour mapping of 2-dimensional patterns, Automatic determination of atomic modulation curves in an incommensurate modulated structure
References:
http://cryst.iphy.ac.cn/Project/cata_program/program.html#VEC
VEGA
Entered: Mon Apr 3 12:58:47 DFT 2000
Operating systems: Unix, Irix, Windows, Linux, .
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Chemistry.
Description: Bridge between most of the molecular software packages, like BioDock, Quanta/CHARMm, Insight II, MoPac, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules.
References:
http://users.unimi.it/~ddl
VIBRATZ
Entered: Thu Oct 21 10:11:04 DFT 1999
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Structure.
Description: Complete normal-coordinate calculation on any molecule or crystal, using traditional valence force constants and/or Urey-Bradley force constants.
References:
http://www.shapesoftware.com/
VITESS
Entered: Mon May 28 11:42:55 DFT 2001
Operating systems: Solaris, Windows, OSF1, Linux.
Type: Source, Binary.
Languages: TCl/Tk.
Distribution: Free
Application fields: Instrumentation.
Description: Virtual Instrumentation Tool for Neutron Scattering at Pulsed and Continuous Sources
References:
http://www.hmi.de/projects/ess/vitess/
VMD
Entered: Wed Sep 1 12:40:15 DFT 1999
Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, OSF1, Linux.
Type: Source, Binary.
Languages: C++.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality.
Description: High performance molecular visualization program. Uses hardware accelerated 3D rendering for real-time animation of molecular dynamics trajectories as well as static structures. Can be connected with a running MD simulation for interactive simulation work.
References:
http://www.ks.uiuc.edu/Research/vmd
VMRIA
Entered: Wed Oct 15 10:22:14 DFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder
Description: Rietveld analysis
References:
http:www.ccp14.ac.uk/web-mirrors/vmria/
VOID
Entered: Wed May 24 10:22:14 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (2000). 33, 993
Description: Provides facilities both for searching for voids, which may be part of the crystal structure or may be due to missing solvent of crystallization, and for their display
References:
http://www.nuiGalway.ie/cryst/software.htm
VOLCAL
Entered: Tue Oct 3 16:49:33 DFT 2000
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: calculation of polyhedron volume
References:
/sincris-top/logiciel/volcal/index.html
VRML
Entered: Thu Dec 28 13:23:51 NFT 2006
Operating systems: VRML + HTML on all machines
Distribution: Free. .
Bibliography: JAC (2006) 39,4, 620
Description: Three-dimensional general position diagrams of the superfamilies of all non-cubic magnetic space groups have been developed. The diagrams can be rotated and zoomed to aid in the visualization of the general position diagrams and include both the general positions of the atoms and the general orientations of the associated magnetic moments.
References: http://www.bk.psu.edu/faculty/litvin/Download.html
VRML Crystal Packing Visualization
Entered: Mon Jan 6 13:23:51 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Crystal
References:
UBC Protein Crystallography
VRML ILL
Entered: Mon Jan 6 13:32:30 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at ILL, France
References:
ILL's Diffraction Group home page
VRML ILL Visualization
Entered: Mon Jan 6 13:24:01 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: ILL,
References:
ILL's Diffraction Group home page
VRML Imperial College Visualization
Entered: Mon Jan 6 13:24:02 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Imperial
References:
VRML
VRML Le Mans
Entered: Mon Jan 6 13:32:30 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at Le Mans, France
References:
A Crystallographer's Guide to Internet Tools and Resources - TITLE
VRML Le Mans
Entered: Mon Jan 6 13:24:07 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Le Mans
References:
STRUVIR
VRML Queensland
Entered: Mon Jan 6 13:32:32 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at University of Queensland, Australia
References:
VRML 2.0: Cover page
VRML University of Queensland
Entered: Mon Jan 6 13:24:19 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:University of
References:
VRML 2.0: Cover page
VRML guide
Entered: Fri Sep 19 8:28:00 DFT 1997
Operating systems: Unix, Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Reference guide about VRML and software using this language from the "Guide to Internet Tools and Resources" established by the IUCr
References:
/iucr-top/index.html
Valmap
Entered: Mon Sep 22 8:54:35 DFT 1997
Operating systems: Windows, .
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals, Materials Science.
Bibliography: Brown, I.D. Acta Cryst. B48, 553-572. Walterson, K. Acta Cryst. A34, 901-905.
Description: A program for calculations and visualizations of contour maps of Bond Valence Sum. Version 2.1
References:
mailto://jplatas@ull.es
Vector NTI
Entered: Mon Jan 6 13:22:31 NFT 1997
Operating systems: Unix, Windows.
Distribution: Free academic
Application fields: Biology, Chemistry, Structure determination.
Description: viewer which helps applications within WWW
References:
InforMax, Inc.
VisualBLAST
Entered: Mon Sep 22 15:52:54 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.
References:
http://www.lmcp.jussieu.fr/~durand/HtmlDoc/software/softmain.html
VisualCrystal
Entered: Mon Sep 6 10:53:42 DFT 2004
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Mineralogy, Powder.
Description: Quantitative abalysis of XRD Powder spectra. Mathematical and statistical model, adding up the reference XRD spectrums and using the "Klug & Alexander" fundamental relation. Functionnal features: Integration and interaction of the qualitative and quantitative phase analyses, progressive reconstruction of the scan according to the ongoing phase identification, statistical characterization of the mineralogical phases of the composition, validation through chemical analysis (if available), memorization of all the elements of the analysis for later use, macro-commands for repetitive analyses and fully automated production follow-up, control and traceability, export of the mineralogical composition to the Company's Information System, multitask, multi-user(with respect of ICDD licence) and multi-language (English and French for instance).
References:
http://www..visualcrystal
VisualFASTA
Entered: Mon Sep 22 15:53:42 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.
References:
http://www.lmcp.jussieu.fr/~durand/HtmlDoc/software/softmain.html
Voxel
Entered: Mon Jan 6 13:39:20 NFT 1997
Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: Volumic representation of a series of slices
References:
/sincris-top/logiciel/prg-voxel.html

W   [top]

WATNCS
Entered: Mon Nov 3 9:29:48 NFT 1997
Operating systems: Irix, OSF1.
Distribution: Free
Application fields: Biology.
Description: In protein crystallographic refinement, it is quite important to avoid false water molecules instroducing noise in the electron density map. In the case that Non-crystallographic symmetry exists in the crystals, many water molecules which binds to the protein should also follow NCS as their host proteins. The WATNCS program can pick those which follow operations from all the water candidates calculated from difference fourier maps.
References:
http://gamma.mbb.ki.se/~guoguang/watncs.html
WHAT IF
Entered: Mon Jan 6 13:24:19 NFT 1997
Operating systems: .
Application fields: Biology.
Description: macromolecular modelling program by Gert Vriend
References:
WHAT IF
WINCELL
Entered: Wed Mar 29 8:55:48 DFT 2000
Operating systems: Windows.
Distribution: Free
Application fields: Structure determination.
Description: Unit cell refinement. Regrouping 4 interactive softwares (Win_CORREL, Win_CELREF, Win_AFMAIL et Win_CRISDR).
References:
http://fazil.rajabalee.free.fr/delphi_an.htm
WULFF
Entered: Mon May 12 15:16:06 DFT 1997
Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Minerals.
Description: Output of program "wulff.c" (ANSI C) is a Wulff Net in HP-GL A4 format. (HP-GL A4 = Hewlett Packard Graphic Language, paper size A4, i.e. 297x210mm. Most pen-plotters understand HP-GL.)
References:
http://kristall.erdw.ethz.ch/software/wulff , ftp://atb.csb.yale.edu/pub/local/rwgk/wulff/
WULFFMAN
Entered: Wed Nov 22 9:28:09 NFT 2000
Operating systems: Irix, AIX, Solaris, Linux.
Type: Source, Binary.
Languages: C++.
Application fields: Topology, symmetry.
Description: Interactively examines the Wulff shapes of crystals with specified symmetries. Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints.
References:
http://www.ctcms.nist.gov/wulffman/
WWW GID_sl
Entered: Wed May 13 9:58:40 DFT 1998
Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to simulate dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry including cases with grazing incidence and/or exit. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).
References:
http://sergey.gmca.aps.anl.gov/GID_sl.html
WWW TER_sl
Entered: Wed May 13 10:02:39 DFT 1998
Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to calculate x-ray specular reflection from multilayers at grazing incidence. Small interface roughness can be taken into account using Nevot and Croce's method, while large rms roughness can be simulated with transition layers.
References:
http://sergey.gmca.aps.anl.gov/TER_sl.html
WWW TRDS_sl
Entered: Wed May 13 10:11:46 DFT 1998
Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to calculate x-ray diffuse scattering at grazing incidence from multilayers with interface roughness. Supports 9 models of interface roughness including skew roughness correlations in multilayers and scattering from atomic steps. Various angular scans can be simulated as well as 2D-maps.
References:
http://sergey.gmca.aps.anl.gov/TRDS_sl.html
WYCKSPLIT
Entered: Tue Sep 15 9:07:52 DFT 1998
Operating systems: Unix, MacOS, Windows, VMS, .
Languages: C, Web interface.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J.A.C. (1998) 31, 645
Description: Determination of the Wyckoff positions for a group-subgroup symmetry break G > H.
References:
http://lcdx00.wm.lc.ehu.es/cryst/wpsplit.html
WebCT
Entered: Mon Mar 17 11:13:20 NFT 1997
Operating systems: Unix, MacOS, Windows, VMS.
Languages: Java.
Distribution: Free
Application fields: Teaching.
Description: WebCT is a tool that facilitates the creation of sophisticated World Wide Web-based educational environments. It can be used to create entire on-line courses, or to simply publish materials that supplement existing courses.
References:
http://homebrew1.cs.ubc.ca/webct/
WebLab Viewer
Entered: Mon Jan 29 11:49:32 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Molecular graphics visualization with a full range of Windows desktop integration tools. Allows to visualize and share molecular information, build molecular models, and analyze organic and inorganic structures, proteins, DNA/RNA, and crystals.
References:
http://www.msi.com/life/products/weblab/viewer/
WebEMAPS
Entered: Mon Mar 8 10:10:00 NFT 2004
Operating systems: Web.
Type: Binary, Source.
Distribution: Free Academic
Application fields: Electron Microscopy, Teaching, Diffraction
Description: Web applicatio. Simulates electron diffraction patterns and images: 1) crystal structure definition and rendering, 2) kinematic diffraction including Kikuchi and HOLZ lines, 3) Convergent beam electron diffraction by the Bloch wave method, 4) HREM image simulation by the Bloch wave method, 5) electron probe propagation and channeling, 6) structure factor and d-spacing calculations, and 7) Coherent electron diffraction. Contains a database of common crystals for materials science. Users may define their own crystals or upload a CIF file.
References: http://emaps.mrl.uiuc.edu/
Weber Java Applets
Entered: Tue Jan 7 16:10:00 NFT 2003
Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Topology, symmetry, Teaching.
Description: A collection of Java applets for crystallography : includes calculation of stereograms, Laue diagrams, Fourier transforms of periodic & quasiperiodic point sets...
References:
http://www.jcrystal.com/steffenweber/
WinFit
Entered: Fri Mar 28 11:09:59 NFT 1997
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Powder.
Bibliography: Materials Science Forum Vols. 228-231 (1996) pp. 183-188
Description: A package for complete profile-analysis of x-ray reflections: profile fitting, single line methods for crystallite-size and strain determinations (including Fourier Methods), multiple line Warren-Averbach analysis, reads almost any X-ray file format, writes many major formats, supports clipboard exchange of results and graphics.
References:
http://www.geol.uni-erlangen.de/software/winsoft.html , ftp://www.geol.uni-erlangen.de/software/windows/winfit/winfit.zip
WinGX
Entered: Thu Apr 3 10:10:28 DFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (1999),32, 837-838
Description: System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97
References:
http://www.chem.gla.ac.uk/~louis/software/wingx
CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/wingx/ver164.html
US: http://ccp14.semo.edu/ccp/web-mirrors/farrugia/~louis/software/wingx/ver164.html
AU: http://ccp14.minerals.csiro.au/ccp/web-mirrors/farrugia/~louis/software/wingx/ver164.html
Win-IntegrStp
Entered: Tue May 13 9:17:11 DFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder.
Bibliography: J. Appl. Cryst. (2003) 36, 295-300
Description Graphics-based program for Windows to integrate step-scan data from diffractometers. It allows the user to examine individual reflections, determine optimum profile parameters and to integrate datasets automatically or manually.
References:
http://www.crystal.vt.edu/crystal/software.html
WinMProf
Entered: Wed Jun 2 14:17:11 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Fortran, C++.
Distribution: Free
Application fields: Powder.
Description: General GUI for MPROF Rietveld profile refinement program and viewing software for experimental and calculated powder diffraction patterns.
References:
http://pecdc.univ-lemans.fr/WinMProf/WinMProf.htm , http://www.ccp14.ac.uk/ccp/web-mirrors/winmprof/WinMProf/WinMProf.htm
WinStruct
Entered: Mon Jan 6 13:27:38 NFT 1997
Operating systems: Windows.
Application fields: Minerals, Powder.
Description: Software for Geology and powder diffraction
References:
Geosciences Erlangen
WinTensor
Entered: Fri Dec 17 14:36:29 NFT 2004
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Mathematics.
Description: Provide information as possible required for analysing anisotropic properties in crystals displayed as a 3-D image. Allows to draw cross-sections and export representation surfaces in different formats including VRML-format. Offers least-squares procedures for determining a tensor using raw data.
References:
http://cad4.cpac.washington.edu/wintensorHome/wintensor.htm
WinWinQ-Fac
Entered: Mon Jan 6 13:27:38 NFT 1997
Operating systems: Windows.
Application fields: Minerals, Powder.
Description: Software for Geology and powder diffraction
References:
Geosciences Erlangen
WinXmorph
Entered: Fri Apr 28 15:16:50 NFT 2006
Operating systems: Windows.
Type: Source.
Languages: Delphi.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: Representation of realistic, still or animated crystal shapes (morphologies) created from crystallographic data (metric, (hkl) - Miller indices and central distances) as input and *.wrl (VRML V2.0 utf8) files as output, that can be inserted on WebPages. WinXmorph contains the Bravais-Friedel, Donnay-Harker model for morphology prediction, allows volume and surface calculations of any model, and supports data import and export from IUCr - *.cif files.
References:
http://cad4.cpac.washington.edu/winXmorphHome/winXmorph.htm
Wotsit's Format
Entered: Fri Jan 10 9:16:50 NFT 1997
Operating systems: Unix, VMS, MacOS, .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: This page holds a collection of file formats covering a
References:
Wotsit's File Format Collection
Wwwtable
Entered: Mon Jan 6 13:35:19 NFT 1997
Operating systems: .
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: .
Description: A perl script that turns simple text specifications
References:
wwwtable

X   [top]

X-PLOR
Entered: Thu Jul 9 9:40:10 DFT 1998
Operating systems: Unix.
Distribution: Commercial
Application fields: Biology.
Bibliography: http://www.NMR.EMBL-Heidelberg.DE/nilges/XplorPrimer/
Description: Simulated annealing refinement. The new release, X-PLOR 98.0. offers substantial new capabilities for both X-ray crystallographic and NMR Structure refinement including: -Maximum Likelihood methods for X-ray Structure Refinement -Optimized Torsion Angle Dynamic (TAD) Methods -Validated scripts for TAD with NMR distance restraints -Ambiguous Restraints for Iterative Assignment (ARIA) technology -Novel technology for NOE refinement.
References:
http://www.msi.com/
X-PLOR GUI
Entered: Mon Jan 6 13:27:42 NFT 1997
Operating systems: Unix.
Application fields: Biology, Biology.
Description: Graphic User Interface. Allow editing, submission and
References:
UBC Protein Crystallography
X-PLOR Hetero compounds library
Entered: Wed Apr 22 11:12:27 DFT 1998
Operating systems: Unix.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: X-PLOR topology and parameter files for hetero compounds. The entries were generated automatically with the XPLO2D program from the hetero.pdb collection from Uppsala.
References:
http://atb.csb.yale.edu/hetero/
X-Ray Diffraction Simulator
Entered: Tue Jan 7 11:12:13 NFT 1997
Operating systems: MacOS, Windows.
Application fields: Minerals, Powder, Graphics, visualization, virtual reality, Chemistry.
Description: Provides a graphical user
References:
Marc De Graef
X-Ray interaction with matter
Entered: Wed Jul 9 17:41:41 DFT 1997
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Languages: HTML form.
Distribution: Free
Application fields: Diffraction, Materials Science, Scattering, Surface.
Description: A number of X-rRay calculations through a Web form. For instance: X-ray reflectivity, X-ray transmission ...
References:
http://www-cxro.lbl.gov/optical_constants/
X0h
Entered: Tue Nov 18 9:35:01 NFT 1997
Operating systems: Unix, MacOS, Windows, .
Type: Binary.
Languages: HTML.
Distribution: Free
Application fields: Diffraction.
Bibliography: Sov. Phys. Crystallogr.,v.36 (1991) p.478-481
Description: Web interface to compute crystal susceptibilities for medium-energy x-rays (0.1A - 10A) for some crystals. Also provides the Bragg peak halfwidth, extinction and absorption lengths.Uses International Tables for f' and f" and interpolates them for intermediate wavelengths with the help of algorithm published in [1]. Results must be treated with care in a close vicinity of absorption edges.
References:
http://sergey.gmca.aps.anl.gov/x0h.html
XABS2
Entered: Mon Jan 6 13:27:41 NFT 1997
Operating systems: .
Application fields: Structure determination.
Description: Empirical absorption correction program from Davis
References:
ftp://xena.llnl.gov/ftp
XAct
Entered: Fri Jun 11 16:55:01 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Crystal growth.
Description: application that can be used to construct, maintain, and record the results of many crystallisation experiments. Through an extensive object-oriented data structure, the program supports multiple users each with many crystallisation experiments organised in a hierarchical fashion.
References:
http://zombie.imsb.au.dk/xact/
XCAD4
Entered: Mon Jan 21 10:00:35 NFT 2002
Operating systems: Unix, Windows, VMS.
Type: Source, Binary.
Languages: Fortran.
Application fields: Structure determination.
Description: Lp-correction of ENRAF-NONIUS CAD4-diffractometer data
References:
http://www.chemie.uni-marburg.de/~harms/xcad4.htm
XFIT
Entered: Tue Mar 31 8:33:53 DFT 1998
Operating systems: Windows.
Distribution: Free
Application fields: Chemistry.
Bibliography: http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/xfit.htm
Description: Peak fitting program by Alan Coelho and Bob Cheary. This uses a fundamental parameters approach and once you input the XRD diffractometer parameters and geometry and go up the learning curv
References:
ftp://ftp.minerals.csiro.au/pub/xtallography/xfit/ , http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/getxfit.htm
XITE
Entered: Fri Mar 7 20:01:15 NFT 1997
Operating systems: Unix.
Type: Source.
Languages: C.
Application fields: Graphics, visualization, virtual reality.
Description: X-based Image processing Tools and Environment
References:
XITE, Department of Informatics, University of Oslo
XLAT
Entered: Tue Mar 31 8:38:33 DFT 1998
Operating systems: Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: B.Rupp, Scripta Metallurgica 22, 1 (1988)
Description: Least Squares (LSQ) program for the precise refinement of cell constants. Limited to the more frequent cases of higher symmetry, ie. cubic, tetragonal, hexagonal and orthorhombic unit cells.
References:
ftp://www-structure.llnl.gov/pcxlat/ , http://www.dl.ac.uk/CCP/CCP14/mirror/mirror.htm
XMol
Entered: Mon Jan 6 13:27:41 NFT 1997
Operating systems: Unix.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Molecule viewer and format converter
References:
MSCI XMol User Guide
XND
Entered: Fri Jan 28 9:30:06 NFT 2000
Operating systems: Unix, MacOS, Windows, VMS.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Chemistry.
Bibliography: IUCr-CPD Newsletter #20 (1998) p3-5
Description: Rietveld Refinement Program for Real Time Powder Diffraction Patterns. The aim of the program is to provide an easy approach to the treatment of multiple diffraction patterns arising from a large number of physical and chemical problems as the study of phase transition and in the real time monitoring of reactions.
References:
ftp://old-labs.polycnrs-gre.fr/pub/xnd/html/xnd.html
XPACE
Entered: Thu Jun 8 13:27:43 NFT 2007
Operating systems: Windows, Linux, MacOS
EM>Type: Source.
Languages:Python
Distribution: Free
Bibliography:
J.A.C. 2007, 40, 3 pp615-517
Application fields: Structure Determination
Description: Python script to store and analyse the outcome of the factorial designs of macromolecular crystallization experiments for X-ray diffraction.
XPLOT
Entered: Mon Jan 6 13:27:43 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Minerals, Powder, Chemistry, Structure determination.
Description: Manipulation of XRD scan data. Includes locating peaks,
References:
Mineralogy Product 1 Data Sheet
XPMA
Entered: Wed Jan 23 16:33:26 NFT 2002
Operating systems: HPUX, Irix, AIX, Solaris, Windows, OSF1, Linux, VMS.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure determination.
Description: Mouse driven menu based graphical program for the manipulation of crystal structures.
References:
http://www.rzuser.uni-heidelberg.de/~v54/xpm.html
XPowder
Entered: Mon Oct 13 9:39:30 DFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: This program can collect data from diffractometer (from any kind of diffractometer), this software includes some analysis tools.
References:
http://www.ugr.es/~jdmartin/
XRD2DScan
Entered: Tue Aug 29 9:39:30 DFT 2006
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: tool for displaying and analyzing two-dimensional (2D) X-ray diffraction patterns collected using a diffractometer equipped with a 2D or area detector. can find the direct beam or the pattern center even when detector is at a angle different from zero. It can calculated different types of scans, also work in batch mode to analyse many data files.
References:
http://www.ugr.es/~anava/xrd2dscan.htm
XR-shape
Entered: Tue Jan 7 16:10:00 NFT 2003
Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Subprogram of XR95 compiled for separate release. It allows you to draw the habit of a crystal after giving the indices of the planes (hkl) and their distances from the origin. T
References:
http://www.jcrystal.com/steffenweber/l
XR95
Entered: Tue Jan 7 16:10:00 NFT 2003
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Bibliography: http://www.iucr.org/journals/jac
Description: Simulation of diffraction patterns for various X-ray techniques.
References:
http://www.jcrystal.com/steffenweber/
XRAYACS
Entered: Mon Mar 30 8:21:27 DFT 1998
Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: http://members.tripod.com/~chandrasekaran/
Description: LP corrections for single crystal X-ray data from CAD4 for SHELX set of programs. Also empirical absorption corrections (on F or F^2) using (upto 100 sets of) psi data! or similar to DIFABS (references are given in the program). Other minor programs are available.
References:
http://members.tripod.com/~chandrasekaran/xrayacs.txt
XRAYSCAN
Entered: Tue May 25 12:14:14 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder.
Bibliography: J.S. Hwang,C. Tien, Chinese Journal of Physics, 1996, Vol.34, No.1, pp.47-57)
Description: Indexing program considering dense spurious peaks in an optimization method
References:
http://phyhp.phy.ncku.edu.tw/~hjs/hjseng.html , http://www.ccp14.ac.uk/ccp/web-mirrors/xrayscan-indexing/~hjs/hjseng.html
XRDA
Entered: Thu Jun 4 7:40:35 DFT 1998
Operating systems: Windows.
Languages: C++.
Distribution: Shareware
Application fields: Diffraction.
Bibliography: J. Appl. Cryst. 31, 109-110 (1998)
Description: XRDA 3.1 is meant to accomplish the complete handling and analysis of X-ray diffraction data, recorded in either the energy-dispersive or angle-dispersive mode. The analysis per se is done following six major steps: (1) peak profile fittings using preset common profile functions or user-defined profile functions (2) organization of X-ray diffraction lines under different groups (phases) if a pattern is one of a multi-phase sample (3) assignment of Miller indices to the fitted lines (5) definition of the Bravais lattice and the atomic positions for each phase as required (6) lattice parameter fitting and diffraction intensity calculation.
References:
http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm
XRDCALC
Entered: Fri May 15 10:09:19 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Minerals.
Description: Powder diffraction utility for converting and plotting powder diffraction data. Calculates d-spacings and two-theta and plots two-theta or d-spacing vs intensity stick plots and peak profiles. .
References:
http://geologyone.com/xrdwww.htm
XRS
Entered: Mon Sep 28 11:15:12 DFT 1998
Operating systems: Unix, Windows, Linux.
Type: Source, Binary.
Distribution: Free
Application fields: Minerals.
Description: X-ray Rietveld System collection of programs for crystal structural analysis with powder diffraction data. It provides routines at all levels of the analysis - examples are Fourier transforms and least-squares refinements, and also programs to aid in the interpretation and publication of the refined results.
References:
http://www.kristall.ethz.ch/LFK/software/xrs/
XRSV
Entered: Tue Jan 7 16:11:00 NFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure determination, Minerals, Graphics, visualization, virtual reality.
Bibliography: http://www.iucr.org/journals/jac
Description: a program for displaying structure on a PC-AT. J. appl. Cryst.
References:
http://www.jcrystal.com/steffenweber/
XRayView
Entered: Mon Jan 6 13:28:24 NFT 1997
Operating systems: .
Distribution: Free
Description: Teaching Aid for X-ray Crystallography
References:
XRayView
XSAS-Collect
Entered: Wed Jul 5 8:43:24 DFT 2000
Operating systems: Unix, Linux, VMS.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Instrumentation, Materials Science, Scattering.
Bibliography: Synchrotron Radiation (2000), 7, 4, 283-286
Description: Flexible user-friendly standard for XAS data acquisition. Incorporates automated features and design to facilitate a rapid experimental startup. To further assist in startup, the software has been designed to perform an XAS experiment in logical steps, starting with beamline alignment, then detector setup, file preparation, and initializing an experimental run.
References:
mailto:mgeorge@ssrl.slac.stanford.edu
XTAL4POV
Entered: Tue Jan 7 11:19:31 NFT 1997
Operating systems: Windows.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Structure determination, Graphics, visualization, virtual reality.
Description: Crystal shapes
References:
/sincris-top/logiciel/prg-xtal4pov.html
XYLEM
Entered: Mon Jan 6 13:30:36 NFT 1997
Operating systems: Unix.
Application fields: Biology.
Description: Package of tools to enable to identify, extract and
References:
BIRCH HOME PAGE
Xlmctep
Entered: Mon Jan 6 13:27:41 NFT 1997
Operating systems: Unix.
Type: Source.
Distribution: Free
Application fields: Structure determination, Materials Science, Chemistry.
Description: Graphic representation of small crystallographic structures
References:
/sincris-top/logiciel/prg-xmlmctep.html
XmMol
Entered: Mon Jan 19 11:25:29 NFT 1998
Operating systems: HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Source.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: XmMol is a desktop macromolecular visualization and modeling tool designed to be easy to use, configure and enhance. Includes: interactive graphics of macromolecules, strong ability to be interfaced with external programs, some modelling tools and more.
References:
http://duc.urbb.jussieu.fr/XmMol.html
Xop
Entered: Thu Sep 20 9:35:56 DFT 2001
Operating systems: Unix.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction.
Bibliography: J. Appl. Cryst. (2001),34, 4, 519-522
Description: Widget based interface which drives different programs to compute synchrotron radiation source spectra (bending magnet, wigglers and undulators), reflection and transmission characteristics of optical elements such as mirror, filters, flat crystals, bent perfect crystals, and multilayers. Also includesprograms for multi-purpose data analysis and visualization.
References:
http://www.esrf.fr/computing/scientific/xop
Xraydif1
Entered: Mon Jan 6 13:28:24 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Powder diffraction simulation
References:
ftp://ftp.minerals.csiro.au/pub/xtallography/xraydif
XrfTable
Entered: Fri May 26 9:10:43 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Scattering.
Description: Computes x-ray excitation and absorption wavelength and replaces the traditional crystal table. It acts also as an XRF spectrometer simulator, which helps predicting most problems commonly encountered by the spectroscopist
References:
http://users.skynet.be/xray_corner/
Xtal
Entered: Thu Mar 30 10:21:10 DFT 2000
Operating systems: Unix, Irix, Windows, OSF1, Linux, .
Type: Binary.
Languages: Fortran, tcl/tk.
Distribution: Free
Application fields: Chemistry.
Description: Package of 60 programs oriented towards small molecule automated structure solution, refinement, visualization, preparing publication quality tables and ORTEPs, CIF reading and writing. Additional leanings towards high precision charge density work - atomic charge calculations, contour and electric field maps +powder pattern calculation and visualization
References:
http://www.crystal.uwa.edu.au/Crystal/xtal/
Xtalbase
Entered: Thu Dec 28 13:30:36 NFT 2006
Operating systems: .PHP + MySQL
Distribution: Free
Application fields: biology
Bibliography:
JAC ( 2006) 39,5, 759
Description: data management system for macromolecular crystallography. Developed in order to aid the crystallographer in designing, preparing, documenting and evaluating crystallization experiments.
References: http://www.xtalbase.net
Xtal-3D
Entered: Mon Jan 6 13:30:36 NFT 1997
Operating systems: Irix, Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: 3D crystal structures in VRML
References:
ftp://ftp.ill.fr/pub/dif/xtal-3d , ILL's Diffraction Group home page
XtalView
Entered: Mon Jan 12 18:54:01 NFT 1998
Operating systems: Irix, Linux.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Modelling, Structure determination.
Description: Package for fitting electron density maps and solving structures by MIR and MAD.
References:
http://www.scripps.edu/pub/dem-web/toc.html
Xtal_GX
Entered: Sat Feb 20 11:58:14 NFT 1999
Operating systems: Unix.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Xtal_GX consists of a subset of the Xtal 3.4 programs necessary for reading and writing CIFs, preparing publication quality postscript or HPGL figures of molecules and cells, and interactively displaying and manipulating the structural geometry. Extensive documentation is also available in postscript format.
References:
http://www.crystal.uwa.edu.au/xtal/gx3.6/info.html , ftp://ftp.unige.ch/pub/soft/crystal/xtal , ftp://ftp.crystal.uwa.edu.au
Xtaldraw
Entered: Tue Nov 28 16:06:26 NFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Graphics, visualization, virtual reality, Teaching.
Description: Interactive computer graphics program. Displays, manipulates and analyzes ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule.
References:
http://www.infotech.ns.utexas.edu/crystal/

Y-Z   [top]

ZDS
Entered: Mon Jan 6 13:30:45 NFT 1997
Application fields: Minerals, Powder, Structure determination.
Description: system for powder diffraction data
References:
http://www.savba.sk/sav/cryst/zds.html , http://krystal.karlov.mff.cuni.cz/xray/zds/zdscore.htm
ZORTEP
Entered: Wed Jan 23 16:30:23 NFT 2002
Operating systems: HPUX, Irix, AIX, Solaris, Windows, OSF1, VMS.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure determination.
Description: Mouse driven, menu based graphical ORTEP program. Allows 'real-time' graphical rotation and manipulation of structures and/or thermal ellipsoids. Rewritten from old ORTEP source code. ZORTEP can also read
References:
http://www.rzuser.uni-heidelberg.de/~v54/xpm.html
Zefsa II
Entered: Sun Dec 5 12:06:39 NFT 1999
Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Minerals, Powder, Structure.
Bibliography: http://www.mwdeem.chemeng.ucla.edu/zefsaII/PDF/zeolite.pdf
Description: Direct, real-space method for zeolite structure solution from powder diffraction data
References:
http://www.mwdeem.chemeng.ucla.edu/zefsaII/
Zldb
Entered: Mon Jan 6 13:30:49 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: system data organization, GUI for data, and uniform interface framework
References:
JZ Home Page

[Top]


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