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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/
CCP4
Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
http://www.dl.ac.uk/CCP/CCP4/main.html
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/
PROCHECK
Protein structure validation program. Unix platform.
http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html
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
CAOS
A crystallographic package for crystal structure determination from single crystal diffraction data.
http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/
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/
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/
FOX
A free, open-source program for the global optimization of crystal structures from powder diffraction data.
http://objcryst.sourceforge.net/Fox/
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
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
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/
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/
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
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
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
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
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
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
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
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/
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/
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/
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
TOPXD
Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
http://harker.chem.buffalo.edu/public/topxd/
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/
SINCRIS
Database of software for crystallography.
http://www.lmcp.jussieu.fr/sincris/logiciel/#liste
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/
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/
Crystal Studio
Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
http://www.crystalsoftcorp.com/CrystalStudio/
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
Diamond - Visual Crystal Structure Information System
an MS Windows application for the exploration and drawing of crystal structures.
http://www.crystalimpact.com/diamond
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/
HKL
The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
http://www.hkl-xray.com/
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
CrystalDesigner
Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
http://www.crystaldesigner.no/
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/
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
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/
CCP14 Homepage - Single Crystal and Powder Diffraction
Freely available crystallographic software for Academia
http://www.ccp14.ac.uk/
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/
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/
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
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/
KPLOT
Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
http://www.crystalimpact.de/kplot.htm
UMWEG and PSILAM
Programs for calculation and graphical representation of multiple diffraction patterns.
http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
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
ARITVE
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
http://www.cristal.org/aritve.html
SIR97
Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
http://www.ic.cnr.it/
TOPOS
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.topos.ssu.samara.ru/
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/sci/ortep/
Bond Valence Wizard
The program for prediction of interatomic distances in a crystal structure.
http://marie.epfl.ch/orlov/bondval/
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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