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Top: Science: Physics: Crystallography: Software:

Software (62)

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See Also:
Sites:

http://www.cristal.org/aritve.html   » ARITVE Open in a new browser window
   Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
   http://www.cristal.org/aritve.html

http://www.amiravis.com/   » Amira Open in a new browser window
   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.
   http://www.amiravis.com/

http://www.scripps.edu/pub/olson-web/doc/autodock/   » AutoDock Open in a new browser window
   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.
   http://www.scripps.edu/pub/olson-web/doc/autodock/

http://www.globalphasing.com/buster/   » BUSTER-TNT Open in a new browser window
   A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
   http://www.globalphasing.com/buster/

http://orlov.ch/bondval/   » Bond Valence Wizard Open in a new browser window
   A program for prediction of interatomic distances in crystal structures.
   http://orlov.ch/bondval/

http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/   » CAOS Open in a new browser window
   A crystallographic package for crystal structure determination from single crystal diffraction data.
   http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/

http://www.ccp14.ac.uk   » CCP14 - Collaborative Computational Project Number 14 Open in a new browser window
   Freely available crystallographic software for single crystal and powder diffraction.
   http://www.ccp14.ac.uk

http://www.dl.ac.uk/CCP/CCP4/main.html   » CCP4 Open in a new browser window
   Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
   http://www.dl.ac.uk/CCP/CCP4/main.html

http://pros.orange.fr/carine.crystallography/   » CaRIne Crystallography Open in a new browser window
   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
   http://pros.orange.fr/carine.crystallography/

http://www.ccp14.ac.uk/ccp/web-mirrors/convx/   » ConvX Open in a new browser window
   A programm for converting between different X-ray powder diffraction file formats. Windows platform.
   http://www.ccp14.ac.uk/ccp/web-mirrors/convx/

http://www.crystalsoftcorp.com/CrystalStudio/   » Crystal Studio Open in a new browser window
   Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
   http://www.crystalsoftcorp.com/CrystalStudio/

http://www.public.asu.edu/~bdegreg/crystalweb.html   » Crystal Web Open in a new browser window
   Java applet for calculating d-spacings and interplanar angles for a given mineral.
   http://www.public.asu.edu/~bdegreg/crystalweb.html

http://www.crystaldesigner.no/   » CrystalDesigner Open in a new browser window
   Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
   http://www.crystaldesigner.no/

http://www.crystalmaker.com   » CrystalMaker Software Open in a new browser window
   A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
   http://www.crystalmaker.com

http://www.unipr.it/~nardelli/software.html   » Crystallographic Computer Programs by M. Nardelli Open in a new browser window
   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.
   http://www.unipr.it/~nardelli/software.html

http://www.xtl.ox.ac.uk/crystals.html   » Crystals Open in a new browser window
   The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
   http://www.xtl.ox.ac.uk/crystals.html

http://www.xtal.sci.ru.nl/dirdif/software/dirdif.html   » DIRDIF Open in a new browser window
   A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
   http://www.xtal.sci.ru.nl/dirdif/software/dirdif.html

http://www.datasqueezesoftware.com   » Datasqueeze Software Open in a new browser window
   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
   http://www.datasqueezesoftware.com

http://www.unipress.waw.pl/debyer/   » Debyer Open in a new browser window
   The program takes as an input a file with atom positions and can output X-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function and related functions.
   http://www.unipress.waw.pl/debyer/

http://www.crystalimpact.com/diamond   » Diamond - Visual Crystal Structure Information System Open in a new browser window
   an MS Windows application for the exploration and drawing of crystal structures.
   http://www.crystalimpact.com/diamond

http://www.cristal.org/sdpd/espoir/   » ESPOIR Open in a new browser window
   Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
   http://www.cristal.org/sdpd/espoir/

http://www.crystal.chem.uu.nl/distr/euhedral/   » EUHEDRAL Open in a new browser window
   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.
   http://www.crystal.chem.uu.nl/distr/euhedral/

http://www.crystalimpact.com/endeavour/   » Endeavour Open in a new browser window
   A program 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.
   http://www.crystalimpact.com/endeavour/

http://objcryst.sourceforge.net/Fox/   » FOX Open in a new browser window
   A free, open-source program for the global optimization of crystal structures from powder diffraction data.
   http://objcryst.sourceforge.net/Fox/

http://trantor.bioc.columbia.edu/grasp/   » GRASP Open in a new browser window
   Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
   http://trantor.bioc.columbia.edu/grasp/

http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html   » GSAS Open in a new browser window
   Set of programs for the processing and analysis of both single crystal and powder diffraction data.
   http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html

http://www.hkl-xray.com/   » HKL Open in a new browser window
   The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
   http://www.hkl-xray.com/

http://stokes.byu.edu/isodisplace.html   » Isodisplace Open in a new browser window
   An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.
   http://stokes.byu.edu/isodisplace.html

http://www-xray.fzu.cz/jana/jana.html   » Jana2000 Open in a new browser window
   System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
   http://www-xray.fzu.cz/jana/jana.html

http://www.crystalimpact.de/download/kplot.htm   » KPLOT Open in a new browser window
   Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
   http://www.crystalimpact.de/download/kplot.htm

http://labcacc.iq.unesp.br/kcristal/   » Kcristal Open in a new browser window
   A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
   http://labcacc.iq.unesp.br/kcristal/

http://www.labosoft.com.pl/   » LaboTex Open in a new browser window
   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). Windows platform.
   http://www.labosoft.com.pl/

http://www.ccdc.cam.ac.uk/products/csd_system/mercury/   » Mercury Open in a new browser window
   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.
   http://www.ccdc.cam.ac.uk/products/csd_system/mercury/

http://www.ornl.gov/sci/ortep/   » ORTEP-III Open in a new browser window
   The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
   http://www.ornl.gov/sci/ortep/

http://www.ucg.ie/cryst/software.htm   » Oscail X Open in a new browser window
   Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
   http://www.ucg.ie/cryst/software.htm

http://www.chemie.uni-frankfurt.de/egert/html/patsee.html   » PATSEE Open in a new browser window
   Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
   http://www.chemie.uni-frankfurt.de/egert/html/patsee.html

http://www.blc.arizona.edu/linus/linus.html   » PCMolecule2 and MacMolecule2 Open in a new browser window
   Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
   http://www.blc.arizona.edu/linus/linus.html

http://www.cryst.chem.uu.nl/platon/   » PLATON Open in a new browser window
   A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
   http://www.cryst.chem.uu.nl/platon/

http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html   » PROCHECK Open in a new browser window
   Protein structure validation program. Unix platform.
   http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html

http://users.uoi.gr/nkourkou/   » PowDLL Open in a new browser window
   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).
   http://users.uoi.gr/nkourkou/

http://www.fkf.mpg.de/xray/html/powder3d.html   » Powder3D Open in a new browser window
   A multi-pattern data reduction and graphical presentation software.
   http://www.fkf.mpg.de/xray/html/powder3d.html

http://www.mbg.duth.gr/~glykos/Qs.html   » Queen of Spades Open in a new browser window
   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.
   http://www.mbg.duth.gr/~glykos/Qs.html

http://www.pa.msu.edu/~petkov/software.html   » RAD, FIT, PEDX, IFO Open in a new browser window
   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
   http://www.pa.msu.edu/~petkov/software.html

http://www.ccdc.cam.ac.uk/free_services/rpluto/   » RPluto Open in a new browser window
   An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
   http://www.ccdc.cam.ac.uk/free_services/rpluto/

http://kinemage.biochem.duke.edu/software/   » Richardson Lab Web Site: 3D Analysis Software Open in a new browser window
   Software and methods source for molecular model visualization, model validation via all-atom contact analysis and utility. Linux, Mac, SGI, Sun, and Windows platforms.
   http://kinemage.biochem.duke.edu/software/

http://www.globalphasing.com/sharp/   » SHARP Open in a new browser window
   A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
   http://www.globalphasing.com/sharp/

http://shelx.uni-ac.gwdg.de/SHELX/   » SHELX-97 Open in a new browser window
   Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
   http://shelx.uni-ac.gwdg.de/SHELX/

http://www.lmcp.jussieu.fr/sincris-top/logiciel/   » SINCRIS Open in a new browser window
   Database of software for crystallography.
   http://www.lmcp.jussieu.fr/sincris-top/logiciel/

http://www.ic.cnr.it/registration_form.php   » SIR97/SIR2002/SIR2004 Open in a new browser window
   Programs for solution and refinement of crystal structures by direct and Patterson methods using single crystal data. Unix and Windows platform.
   http://www.ic.cnr.it/registration_form.php

http://www.chem.gla.ac.uk/snap/   » SNAP Software Open in a new browser window
   Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the results of database searches using the CSD.
   http://www.chem.gla.ac.uk/snap/

http://www.certif.com/   » SPEC / Certified Scientific Software Open in a new browser window
   A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.
   http://www.certif.com/

http://www.multiwire.com/ScanOrient.html   » ScanOrient Open in a new browser window
   Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
   http://www.multiwire.com/ScanOrient.html

http://www.hwi.buffalo.edu/SnB/   » SnB Open in a new browser window
   A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
   http://www.hwi.buffalo.edu/SnB/

http://www.topos.ssu.samara.ru/   » TOPOS Open in a new browser window
   A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
   http://www.topos.ssu.samara.ru/

http://harker.chem.buffalo.edu/public/topxd/   » TOPXD Open in a new browser window
   Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
   http://harker.chem.buffalo.edu/public/topxd/

http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html   » UMWEG and PSILAM Open in a new browser window
   Programs for calculation and graphical representation of multiple diffraction patterns.
   http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html

http://alpha2.bmc.uu.se/~gerard/manuals/   » Uppsala Software Factory Open in a new browser window
   Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there).
   http://alpha2.bmc.uu.se/~gerard/manuals/

http://www.chem.gla.ac.uk/~louis/software/wingx   » WinGX Open in a new browser window
   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
   http://www.chem.gla.ac.uk/~louis/software/wingx

http://zombie.imsb.au.dk/xact/   » XAct Open in a new browser window
   An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
   http://zombie.imsb.au.dk/xact/

http://www.xpowder.com   » XPowder Open in a new browser window
   A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform.
   http://www.xpowder.com

http://xtal.sourceforge.net/   » Xtal Open in a new browser window
   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
   http://xtal.sourceforge.net/

http://www.ccdc.cam.ac.uk/prods/encifer/   » enCIFer Open in a new browser window
   Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
   http://www.ccdc.cam.ac.uk/prods/encifer/


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