| Directory > Science > Physics > Crystallography > Software ScanORIENT; Crystallographic software for back-reflection laue images
Crystallographic software for the analysis of back-reflection laue images.
http://www.sie-solutions.com/scanorient.htm
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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, including charge density studies.
The package contains interactive graphics tools and is available as execution modules for most
common platforms.
http://xtal.sourceforge.net/
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Bond Valence Wizard
The program for prediction of interatomic distances in a crystal structure.
http://www-sphys.unil.ch/ic/SoftPro/bondval/
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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.
http://www.lccsoft.org/
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enCIFer
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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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 colloids, polymers, gels, or solutions.
Runs on PC, Mac, Linux.
http://www.datasqueezesoftware.com
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GSAS
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
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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 energy-dispersive X-ray diffraction
data from disordered materials. IFO - program for image-reconstruction-type calculation of atomic
distribution functions for disordered materials.
http://www.pa.msu.edu/~petkov/software.html
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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.
http://origin.imbb.forth.gr/~glykos/Qs.html
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PCMolecule2 and MacMolecule2
Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and
Windows platforms.
http://www.blc.arizona.edu/linus/linus.html
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PATSEE
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
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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.
http://www.unipr.it/~nardelli/software.html
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SHARP
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/
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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.
http://www.unipress.waw.pl/~wojdyr/fityk/
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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.
http://www.public.asu.edu/~bdegreg/crystalweb.htm
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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.
http://www.crystalimpact.com/endeavour
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FOX
A free, open-source program for the global optimization of crystal structures from powder
diffraction data.
http://objcryst.sourceforge.net/Fox/
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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.
http://www.amiravis.com/
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SHELX-97
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/
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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.
http://www.crystal.chem.uu.nl/distr/euhedral/
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TOPXD
Topological analysis program for experimental static electron density based on Hansen-Coppens
multipole formalism.
http://harker.chem.buffalo.edu/public/topxd/
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SIR97
Integrated package of computer programs for the solution and refinement of crystal structures using
single crystal data. Unix and Windows platform.
http://www.irmec.ba.cnr.it/Uk/uk-sir97.htm
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CAOS
A crystallographic package for crystal structure determination from single crystal diffraction
data.
http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/
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DIRDIF
A computer program system for crystal structure determination by Patterson methods and direct
methods applied to difference structure factors.
http://www-xtal.sci.kun.nl/dirdif/software/dirdif.html
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ARITVE
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows
9x/NT platform.
http://www.cristal.org/aritve.html
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XAct
An application that can be used to construct, maintain, and record the results of many
crystallisation experiments.
http://zombie.imsb.au.dk/xact/
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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 programs such as
SHELXL-97 and SIR-97.
http://www.chem.gla.ac.uk/~louis/software/wingx
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UMWEG and PSILAM
Programs for calculation and graphical representation of multiple diffraction patterns.
http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
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KPLOT
Multi-purpose tool for crystal structure visualization and analysis, free download, available for
Windows and Linux
http://www.crystalimpact.de/kplot.htm
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ESPOIR
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/
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TOPOS program package for multipurpose geometrical and topological analysis of crystal structures
TOPOS provides the working with crystal structure databases and the calculation of the geometrical
and topological characteristics of crystal structures in these databases. TOPOS is an integrated
interactive shell including DBMS and seven (in the version 3.2) applied programs integrated into
DBMS.
http://www.ssu.samara.ru/common/structure/chemistry/IChemistry/topos.htm
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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 model building. Kinemages for
instruction and research.
http://kinemage.biochem.duke.edu
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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-windowed interface.
http://pro.wanadoo.fr/carine.crystallography/
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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.
http://www.certif.com/
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CCP14 Homepage - Single Crystal and Powder Diffraction
Freely available crystallographic software for Academia
http://www.ccp14.ac.uk/
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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.
http://www.scripps.edu/pub/olson-web/doc/autodock/
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ORTEP-III
The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for
drawing crystal structure illustrations.
http://www.ornl.gov/ortep/ortep.html
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Crystals
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
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CrystalMaker Software
Real-time photo-realistic crystal structures program for Macintosh. Download a demo version -
plus our free diffraction software and QuickTime VR movies.
http://www.crystalmaker.co.uk/
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CrystalDesigner
Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
http://www.crystaldesigner.no/
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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).
http://www.labosoft.com.pl/ver20.htm
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HKL
The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction
images.
http://www.hkl-xray.com/
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PLATON
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/
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Diamond - Visual Crystal Structure Information System
an MS Windows application for the exploration and drawing of crystal structures.
http://www.crystalimpact.com/diamond
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Jana2000
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
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Crystal Studio
Display and manipulation of crystal structures and simulation of diffraction patterns. Windows
95/98/NT platform.
http://www.crystalsoftcorp.com/CrystalStudio/
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SnB
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/
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Uppsala Software Factory
Software for macromolecular crystallography and structural biology. Many of these programs
collaborate with "O" (see there).
http://alpha2.bmc.uu.se/~gerard/manuals/
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SINCRIS
Database of software for crystallography.
http://www.lmcp.jussieu.fr/sincris/logiciel/#liste
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PROCHECK
Protein structure validation program. Unix platform.
http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html
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O
Directory of information for users of the "O" crystallographic package to model, display
and build macromolecules. Silicon Graphics (IRIX) and Linux platform.
http://imsb.au.dk/~mok/o/
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CCP4
Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
http://www.dl.ac.uk/CCP/CCP4/main.html
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GRASP
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/
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