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SnB
SnB: A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data. (Software)
http://www.hwi.buffalo.edu/SnB/ |
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Mercury
Mercury: Offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing. Free download, available for Windows, AIX, IRIX, Linux and Solaris. (Software)
http://www.ccdc.cam.ac.uk/products/csd_system/mercury/ |
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TOPOS
TOPOS: A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases. (Software)
http://www.topos.ssu.samara.ru/ |
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Endeavour
Endeavour: designed for the solution of crystal structures from powder diffraction data. Its concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system. (Software)
http://www.crystalimpact.com/endeavour |
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UMWEG and PSILAM
UMWEG and PSILAM: Programs for calculation and graphical representation of multiple diffraction patterns. (Software)
http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html |
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PCMolecule2 and MacMolecule2
PCMolecule2 and MacMolecule2: Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms. (Software)
http://www.blc.arizona.edu/linus/linus.html |
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PATSEE
PATSEE: Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods. (Software)
http://www.chemie.uni-frankfurt.de/egert/html/patsee.html |
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FOX
FOX: A free, open-source program for the global optimization of crystal structures from powder diffraction data. (Software)
http://objcryst.sourceforge.net/Fox/ |
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Ca.R.Ine Crystallography
Ca.R.Ine Crystallography: CaRIne is used for teaching crystallography and for research in materials science, chemistry and earth sciences. It brings real lattices, X-Ray diffraction diagrams, reciprocal lattices and stereographic projections all at the same time in a multi-windowe (Software)
http://pro.wanadoo.fr/carine.crystallography/ |
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DIRDIF
DIRDIF: A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. (Software)
http://www.xtal.sci.ru.nl/dirdif/software/dirdif.html |
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Amira
Amira: An advanced 3D visualization and modeling system, especially useful for displaying 3D image data and simulation results. Powerful segmentation tools and automatic geometry reconstruction help to generate surface models (e.g. VRML) from 3D image data. (Software)
http://www.amiravis.com/ |
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Crystal Studio
Crystal Studio: Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform. (Software)
http://www.crystalsoftcorp.com/CrystalStudio/ |
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LCC Soft
LCC Soft: Processing of X-Ray crystallographic data. Window based user interface, which allows easy navigation between program controls and fast reading of program output. Windows 2000/XP platform. (Software)
http://www.lccsoft.org/ |
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The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage
The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage: Software and methods source for molecular model visualization (Mage, JavaMage, Prekin); model validation via all-atom contact analysis (Probe, Reduce, MolProbity) and utility (Kincontour, Dang, Cluster, Bndlst, Atvol). Amino acid rotamers database for m (Software)
http://kinemage.biochem.duke.edu |
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ARITVE
ARITVE: Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform. (Software)
http://www.cristal.org/aritve.html |
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TOPXD
TOPXD: Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism. (Software)
http://harker.chem.buffalo.edu/public/topxd/ |
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XAct
XAct: An application that can be used to construct, maintain, and record the results of many crystallisation experiments. (Software)
http://zombie.imsb.au.dk/xact/ |
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Datasqueeze Software
Datasqueeze Software: A graphical interface for analyzing data from 2D X-ray diffraction detectors (wire, image plate, CCD). Particularly useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from col (Software)
http://www.datasqueezesoftware.com |
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CCP4
CCP4: Comprehensive computing suite for protein crystallography. VMS and Unix platforms. (Software)
http://www.dl.ac.uk/CCP/CCP4/main.html |
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PROCHECK
PROCHECK: Protein structure validation program. Unix platform. (Software)
http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html |
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SHELX-97
SHELX-97: Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. (Software)
http://shelx.uni-ac.gwdg.de/SHELX/ |
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RAD, FIT, PEDX, IFO
RAD, FIT, PEDX, IFO: RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX - program for radial-distribution-function analysis of (Software)
http://www.pa.msu.edu/~petkov/software.html |
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CrystalDesigner
CrystalDesigner: Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform. (Software)
http://www.crystaldesigner.no/ |
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SIR97
SIR97: Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform. (Software)
http://www.ic.cnr.it/ |
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Xtal
Xtal: A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, inclu (Software)
http://xtal.sourceforge.net/ |
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EUHEDRAL
EUHEDRAL: Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package. (Software)
http://www.crystal.chem.uu.nl/distr/euhedral/ |
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CAOS
CAOS: A crystallographic package for crystal structure determination from single crystal diffraction data. (Software)
http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/ |
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KPLOT
KPLOT: Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux (Software)
http://www.crystalimpact.de/kplot.htm |
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GSAS
GSAS: Set of programs for the processing and analysis of both single crystal and powder diffraction data. (Software)
http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html |
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Diamond - Visual Crystal Structure Information System
Diamond - Visual Crystal Structure Information System: an MS Windows application for the exploration and drawing of crystal structures. (Software)
http://www.crystalimpact.com/diamond |
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AutoDock
AutoDock: AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. (Software)
http://www.scripps.edu/pub/olson-web/doc/autodock/ |
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WinGX
WinGX: 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 publicly-available crystallographic programs. Interfaces to other popular pr (Software)
http://www.chem.gla.ac.uk/~louis/software/wingx |
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HKL
HKL: The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images. (Software)
http://www.hkl-xray.com/ |
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Crystallographic Computer Programs by M. Nardelli
Crystallographic Computer Programs by M. Nardelli: Several programs used in the analysis and handling of diffraction data and atomic parameters from molecular compounds. Fortran sources and binaries for DOS and Silicon Graphics. (Software)
http://www.unipr.it/~nardelli/software.html |
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PowDLL
PowDLL: A .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling 14 file formats (binary and ASCII). (Software)
http://users.uoi.gr/nkourkou/ |
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SPEC / Certified Scientific Software
SPEC / Certified Scientific Software: a UNIX-based software package for instrument control and data acquisition used for X-ray diffraction at synchrotrons and in university, national and industrial laboratories. (Software)
http://www.certif.com/ |
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BUSTER-TNT
BUSTER-TNT: A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms. (Software)
http://www.globalphasing.com/buster/ |
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Bond Valence Wizard
Bond Valence Wizard: The program for prediction of interatomic distances in a crystal structure. (Software)
http://marie.epfl.ch/orlov/bondval/ |
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CrystalMaker Software
CrystalMaker Software: Real-time photo-realistic crystal structures program for Macintosh. Download a demo version - plus our free diffraction software and QuickTime VR movies. (Software)
http://www.crystalmaker.co.uk/ |
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O
O: Directory of information for users of the "O" crystallographic package to model, display and build macromolecules. Silicon Graphics (IRIX) and Linux platform. (Software)
http://imsb.au.dk/~mok/o/ |
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PLATON
PLATON: A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms. (Software)
http://www.cryst.chem.uu.nl/platon/ |
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ScanOrient
ScanOrient: Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform. (Software)
http://www.multiwire.com/ScanOrient.html |
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Kcristal
Kcristal: A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods. (Software)
http://labcacc.iq.unesp.br/kcristal/ |
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fityk - software for fitting peaks
fityk - software for fitting peaks: Fityk is a general-purpose data fitting program. It is being developed to analyze powder diffraction patterns, but it can be used to fit analytical (especially peak-shaped) functions to any kind of data. (Software)
http://www.unipress.waw.pl/~wojdyr/fityk/ |
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Crystals
Crystals: software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS. (Software)
http://www.xtl.ox.ac.uk/crystals.html |
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SINCRIS
SINCRIS: Database of software for crystallography. (Software)
http://www.lmcp.jussieu.fr/sincris/logiciel/#liste |
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Crystal Web
Crystal Web: a Java applet that displays d-spacings for given mineral data. New minerals can be added if the appropriate crystallographic data are supplied. A full-fledged Java application (Crystal Clear) with more options may also be downloaded. (Software)
http://www.public.asu.edu/~bdegreg/crystalweb.htm |
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Jana2000
Jana2000: System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data. (Software)
http://www-xray.fzu.cz/jana/jana.html |
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enCIFer
enCIFer: Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform. (Software)
http://www.ccdc.cam.ac.uk/prods/encifer/ |
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SHARP
SHARP: A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms. (Software)
http://www.globalphasing.com/sharp/ |
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CCP14 Homepage - Single Crystal and Powder Diffraction
CCP14 Homepage - Single Crystal and Powder Diffraction: Freely available crystallographic software for Academia (Software)
http://www.ccp14.ac.uk/ |
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RPluto
RPluto: An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms. (Software)
http://www.ccdc.cam.ac.uk/free_services/rpluto/ |
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ESPOIR
ESPOIR: Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods. (Software)
http://www.cristal.org/sdpd/espoir/ |
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ORTEP-III
ORTEP-III: The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations. (Software)
http://www.ornl.gov/sci/ortep/ |
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GRASP
GRASP: Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform. (Software)
http://trantor.bioc.columbia.edu/grasp/ |
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LaboTex - The Texture Analysis Software for Windows (95/98/NT)
LaboTex - The Texture Analysis Software for Windows (95/98/NT): Qualitative and quantitative analysis of crystallographic textures. ODF calculation using both types of experimental data : pole figures (X-Ray,neutrons) or sets of individual orientations (EBSD,model calculations). (Software)
http://www.labosoft.com.pl/ver20.htm |
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Uppsala Software Factory
Uppsala Software Factory: Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there). (Software)
http://alpha2.bmc.uu.se/~gerard/manuals/ |
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Queen of Spades
Queen of Spades: Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure. Unix, VMS and Windows platforms. (Software)
http://origin.imbb.forth.gr/~glykos/Qs.html |
Additional
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