AutoDock
http://www.scripps.edu/pub/olson-web/doc/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.
HKL
http://www.hkl-xray.com/
The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
SnB
http://www.hwi.buffalo.edu/SnB/
A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
CrystalMaker Software
http://www.crystalmaker.com
A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
CCP4
http://www.ccp4.ac.uk
Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
SINCRIS
http://www.lmcp.jussieu.fr/sincris-top/logiciel/
Database of software for crystallography.
SHARP
http://www.globalphasing.com/sharp/
A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
Amira
http://www.amiravis.com/
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.
enCIFer
http://www.ccdc.cam.ac.uk/free_services/encifer/
Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
PROCHECK
http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html
Protein structure validation program. Unix platform.
SHELX-97
http://shelx.uni-ac.gwdg.de/SHELX/
Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
Mercury
http://www.ccdc.cam.ac.uk/products/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.
PLATON
http://www.cryst.chem.uu.nl/platon/
A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
GRASP
http://trantor.bioc.columbia.edu/grasp/
Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
Phenix
http://www.phenix-online.org/
Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods.
CrystalDesigner
http://www.crystaldesigner.no/
Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
Crystals
http://www.xtl.ox.ac.uk/crystals.html
The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
Isodisplace
http://stokes.byu.edu/isodisplace.html
An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.
GSAS
http://www.ncnr.nist.gov/program ... /software/gsas.html
Set of programs for the processing and analysis of both single crystal and powder diffraction data.
SPEC / Certified Scientific Software
http://www.certif.com/
A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.
ARITVE
http://www.cristal.org/aritve.html
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
ScanOrient
http://www.multiwire.com/scanorient2.html
Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
SIR97/SIR2002/SIR2004
http://www.ic.cnr.it/registration_form.php
Programs for solution and refinement of crystal structures by direct and Patterson methods using single crystal data. Unix and Windows platform.
BUSTER-TNT
http://www.globalphasing.com/buster/
A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
RPluto
http://www.ccdc.cam.ac.uk/free_services/rpluto/
An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
FOX
http://objcryst.sourceforge.net/Fox/
A free, open-source program for the global optimization of crystal structures from powder diffraction data.
RAD, FIT, PEDX, IFO
http://www.pa.msu.edu/~petkov/software.html
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.
XPowder
http://www.xpowder.com
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.
Xtal
http://xtal.sourceforge.net/
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.
Powder3D
http://www.fkf.mpg.de/xray/html/powder3d.html
A multi-pattern data reduction and graphical presentation software.
Diamond - Visual Crystal Structure Information System
http://www.crystalimpact.com/diamond
An MS Windows application for the exploration and drawing of crystal structures.
ESPOIR
http://www.cristal.org/sdpd/espoir/
Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
SNAPSoftware
http://www.chem.gla.ac.uk/snap/
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.
Jana2000
http://www-xray.fzu.cz/jana/jana.html
System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
UMWEG and PSILAM
http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
Programs for calculation and graphical representation of multiple diffraction patterns.
DIRDIF
http://www.xtal.sci.ru.nl/dirdif/software/dirdif.html
A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
Datasqueeze Software
http://www.datasqueezesoftware.com
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.
Kcristal
http://labcacc.iq.unesp.br/kcristal/
A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
TOPOS
http://www.topos.ssu.samara.ru/
A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
NetSci: Software Listing for Crystallography
http://www.netsci.org/Resources/Software/Struct/xray.html
List of crystallography software.
PowDLL
http://users.uoi.gr/nkourkou/
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).
Richardson Lab Web Site: 3D Analysis Software
http://kinemage.biochem.duke.edu/software/
Software and methods source for molecular model visualization, model validation via all-atom contact analysis and utility. Linux, Mac, SGI, Sun, and Windows platforms.
CaRIne Crystallography
http://pros.orange.fr/carine.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.
Endeavour
http://www.crystalimpact.com/endeavour/
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.
Debyer
http://www.unipress.waw.pl/debyer/
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.
Queen of Spades
http://www.mbg.duth.gr/~glykos/Qs.html
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.
Bond Valence Wizard
http://orlov.ch/bondval/
A program for prediction of interatomic distances in crystal structures.
TOPXD
http://harker.chem.buffalo.edu/public/topxd/
Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
KPLOT
http://www.crystalimpact.de/download/kplot.htm
Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
LaboTex
http://www.labosoft.com.pl/
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.
ConvX
http://www.ccp14.ac.uk/ccp/web-mirrors/convx/
A programm for converting between different X-ray powder diffraction file formats. Windows platform.
WinGX
http://www.chem.gla.ac.uk/~louis/software/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.
ORTEP-III
http://www.ornl.gov/sci/ortep/
The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
publCIF
http://journals.iucr.org/services/cif/publcif/
Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms.
CAOS
http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/
A crystallographic package for crystal structure determination from single crystal diffraction data.
Crystal Studio
http://www.crystalsoftcorp.com/CrystalStudio/
Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
CCP14 - Collaborative Computational Project Number 14
http://www.ccp14.ac.uk
Freely available crystallographic software for single crystal and powder diffraction.
The Area Diffraction Machine
http://areadiffractionmachine.googlecode.com/
The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.
EUHEDRAL
http://www.crystal.chem.uu.nl/distr/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.
Oscail X
http://www.nuigalway.ie/cryst/software.html
Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
Uppsala Software Factory
http://alpha2.bmc.uu.se/~gerard/manuals/
Software for macromolecular crystallography and structural biology.
转自：http://emuch.net/bbs/viewthread.php?tid=934132