Physics

FOX FOX- A free, open-source program for the global optimization of crystal structures from powder diffraction data. AutoDock AutoDock- 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. GRASP GRASP- Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform. DIRDIF DIRDIF- A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. GTECS3D GTECS3D- A program for graphtheoretical evaluation of extended network structures. Debyer 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 distributio… ShelXle ShelXle- A graphical user interface for the SHELXL structure refinement program. It combines an editor featuring syntax highlighting and an openGL representation of the structure. Uppsala Software Factory Uppsala Software Factory- Software for macromolecular crystallography and structural biology. EPMR EPMR- A general-purpose program for crystallographic molecular replacement. Precompiled binaries available for Linux, Mac OS X and MS Windows. DIBER DIBER- Program reads diffraction data and predicts whether the crystal contains only protein, only DNA or a complex. Multiwire Laboratories, Ltd: NorthStar Multiwire Laboratories, Ltd: NorthStar- Software that automatically collects, find peaks, and indexes most back-reflection Laue images from Polaroid films. Windows platform. IUCr: Enhanced figures IUCr: Enhanced figures- Interactive visualizations of crystal and molecular structures. They use the open-source Java program Jmol and can contain author-created scripts to show d… SINCRIS SINCRIS- Database of software for crystallography. ASSC - Anomalous Scattering Signal Calculator ASSC - Anomalous Scattering Signal Calculator- A web-based program calculating the anomalous signal for a crystal of a given content. OrientExpress OrientExpress- A software used to orient a single crystal of known unit cell dimensions from a single Laue photograph. BRASS - Bremen Rietveld Analysis and Structure Suite BRASS - Bremen Rietveld Analysis and Structure Suite- A suite of programs covering tasks from raw data display over Rietveld refinement, structure completion via Fourier and Grid … Fullprof Fullprof- Software for evaluation of powder and single crystal diffraction. Could perform rietveld and LeBail analysis on constant wavelength, energy dispersive and time of flight… CaRIne Crystallography 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… enCIFer enCIFer- Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform. 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 Solar… Oscail X Oscail X- Windows Software for Crystallography and Molecular Modelling from National University of Ireland. Phenix Phenix- Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods. CCP4 CCP4- Comprehensive computing suite for protein crystallography. VMS and Unix platforms. publCIF publCIF- Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms. KPLOT KPLOT- Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux SNAP Software SNAP Software- Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatical… ConvX ConvX- A program for converting between different X-ray powder diffraction file formats. Windows platform. XPowder XPowder- 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. … 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 a… BUSTER-TNT BUSTER-TNT- A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms. SHARP SHARP- A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms. RPluto RPluto- An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms. TOPOS TOPOS- A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases. 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 structure… 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 diffrac… GSAS GSAS- Set of programs for the processing and analysis of both single crystal and powder diffraction data. 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 anal… Endeavour 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… SHELX-97 SHELX-97- Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. EUHEDRAL EUHEDRAL- Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Ne… TOPXD TOPXD- Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism. CAOS CAOS- A crystallographic package for crystal structure determination from single crystal diffraction data. ARITVE ARITVE- Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform. 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 th… ESPOIR ESPOIR- Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods. SPEC / Certified Scientific Software SPEC / Certified Scientific Software- A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories. CCP14 - Collaborative Computational Project Number 14 CCP14 - Collaborative Computational Project Number 14- Freely available crystallographic software for single crystal and powder diffraction. Crystals Crystals- The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS. CrystalDesigner CrystalDesigner- Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform. HKL HKL- The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.