software,SoftwareS,reference,group,score,scoreN,score1,score1N,score2,score2N,score3,score3N,score4,score4N,score5,score5N,1_2_3,1_3_1,1_3,1_5_1,1_5_2,1_6_1,1_6_2,2_1,2_2,2_3,2_4,3_1_1,3_1_2,3_1_3,3_1_4,3_1_5_1,3_1_5_2,3_1_5_3,3_1_5_4,3_2_1,3_2_2,3_2_3,3_2_4,4_1,4_2,4_3_1,4_3_2,4_3_3,4_3_4,4_3_5,5_1,5_2_1,5_2_2,5_2_3,5_2_4,5_3_1,5_3_2,5_3_3,5_4_1,5_4_2,description,link
GOLD SPECIFICATION STANDARD,[SPEC16],0,SPEC,40,100,7,17.5,4,10,12,30,7,17.5,10,25,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,Gold Specification Standard assumes a perfect score (100%) in all evaluated criteria,
CRYSTALWALK,[CWGL16],0,CW,38,97.5,7,17.5,4,10,12,30,6,12.5,10,25,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,,
CRYSTALMAKER 9.2.1,[CMAK15],6,T,21,52.5,2,5,2,5,8,20,4,10,5,12.5,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,1,1,0,0,0,0,0,1,1,0,0,1,0,1,1,"CrystalMaker is an efficient and user-friendly way to visualise crystal and molecular structures.  It features:* A powerful 3D graphics engine that delivers photorealistic output: ideal for textbooks and journals.* A wide variety of import and export formats, including Collada3D, CIF, XYZ and DL_POLY.* Simulation of X-ray and neutron diffraction patterns.* Full lattice and symmetry support with a space-groups browser and symmetry editor.",http://www.iucr.org/resources/other-directories/software/crystalmaker
JMOL 14.2.14,[JMOL15],12,T,19,47.5,3,7.5,2,5,7,17.5,3,7.5,4,10,1,0,0,1,1,0,0,0,0,1,1,0,0,1,0,1,1,1,1,0,1,0,1,0,1,1,1,0,0,0,0,1,1,0,0,0,0,0,1,1,"Jmol is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. The JmolApplet is a web browser applet that can be integrated into web pages. The Jmol application is a standalone Java application that runs on the desktop. The JmolViewer is a development tool kit that can be integrated into other Java applications.",http://www.iucr.org/resources/other-directories/software/jmol
VESTA 3.2.1,[VEST14],24,T,16,40,1,2.5,2,5,8,20,2,5,3,7.5,1,0,0,0,0,0,0,0,0,1,1,0,0,1,1,1,1,1,1,1,1,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external morphology of crystals; superimposing multiple structural models, volumetric data and crystal faces; calculation of electron and nuclear densities from structure parameters; calculation of Patterson functions from structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels; determination of the best plane for selected atoms; an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures; undo and redo in graphical user interface operations; and significant performance improvements in rendering isosurfaces and calculating slices.",http://www.iucr.org/resources/other-directories/software/vesta-3
DIAMOND 4.0.3,[DIAM15],7,T,15,37.5,1,2.5,1,2.5,7,17.5,2,5,4,10,1,0,0,0,0,0,0,0,0,1,0,0,0,1,1,1,0,1,0,1,1,0,1,0,0,1,1,0,0,0,0,0,1,0,0,0,1,0,1,1,Visual crystal structure information system for molecular and solid state chemists as well as for surface and material scientists.,http://www.iucr.org/resources/other-directories/software/diamond
XCRYSDEN,[XCRY14],25,T,15,37.5,2,5,2,5,6,15,2,5,3,7.5,1,0,0,1,0,0,0,0,0,1,1,0,0,1,0,1,1,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux.",http://www.iucr.org/resources/other-directories/software/xcrysden
MERCURY 3.6,[MERC15],13,T,13,32.5,1,2.5,1,2.5,5,12.5,2,5,4,10,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,1,0,0,1,0,0,1,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,1,1,"Mercury offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing. With a long pedigree and over 10,000 downloads, Mercury is firmly established as the visualiser of choice within the crystallographic community. With a vast number of options for customizing display settings Mercury is widely used for the generation of publication-quality images. A Style Manager contains a number of pre-defined display styles for work, publication and presentation and also provides the ability to preserve and share your own custom display settings. Stunning 3D images created using Mercury can be exported in a variety of common formats. In addition, it is possible to render high quality ray-traced images using POV-Ray.","http://www.iucr.org/resources/other-directories/software/mercury-crystal-structure-visualisation,-exploration-and-analysis-made-easy-"
PYMOL 1.7.4,[PYMO18],18,T,12,30,1,2.5,1,2.5,5,12.5,3,7.5,2,5,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,1,"PyMOL is a user-sponsored molecular visualization system on an open-source foundation. Please support development of this open, effective, and affordable software by purchasing an incentive copy, which is pre-built and comes with maintenance and support.",http://www.iucr.org/resources/other-directories/software/pymol
DRAWXTL 5.5,[DRAW11],8,T,11,27.5,2,5,1,2.5,5,12.5,1,2.5,2,5,0,0,0,1,1,0,0,0,0,1,0,0,0,1,1,1,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,"Display of crystal structures (ball-and-stick, polyhedra, thermal ellipsoids). Can import data in Shelx, Gsas, Cif and CSD fdat format. Produces output files in the Virtual Reality Modelling Language (VRML) or Persistence of Vision (POV-RAY) ray-tracing formats. The VRML format can be viewed locally or across the Internet, and the viewer can rotate and/or zoom the drawing in real time. Beginning with V2.4, the user can generate either VRML V1.0 or VRML97 (V2.0) format. In the latter form, it is possible to animate drawings as shown in the 'wrl' files included in the distribution.",http://www.iucr.org/resources/other-directories/software/drawxtl
CARINE 4.0.4.3,[CARI04],3,T,11,27.5,0,0,2,5,5,12.5,1,2.5,3,7.5,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,"Interactive representation of direct and reciprocal lattice network, stereographic representations and X-Ray diffraction diagrams. MacOS versions limited to 68xx.",http://www.iucr.org/resources/other-directories/software/ca.r.ine-crystallography
BALLS & STICKS 1.77b,[BALL08],2,T,9,22.5,0,0,2,5,3,7.5,3,7.5,1,2.5,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,"Balls & Sticks is a program to create 3D image and animation of crystal structures. It was designed with the emphasis on ease of use. It imports CIF files, then polyhedra and bonds can be defined by mouse-cliking on end-member atoms. All the other operations are also implemented via the graphical user interface.",http://www.iucr.org/resources/other-directories/software/balls-and-sticks
JAVA LATTICE TOOL 1,[LATT04],11,T,9,22.5,0,0,2,5,2,5,2,5,3,7.5,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,Interactive macromolecular graphics,http://www.iucr.org/resources/other-directories/software/java-lattice-tool
SCHAKAL 99/2014-06-14,[SCHA14],21,T,9,22.5,2,5,1,2.5,3,7.5,0,0,3,7.5,1,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"SCHAKAL, written by Egbert Keller, is a program for the graphical representation of molecular and solid-state structure models.",http://www.iucr.org/resources/other-directories/software/schakal
ATOMS 7.3,[ATOM11],1,T,9,22.5,1,2.5,1,2.5,1,2.5,3,7.5,3,7.5,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,1,Display of atomic structures.,http://www.iucr.org/resources/other-directories/software/atoms
SHELXLE 1.0.709,[SHEL15],22,T,8,20,3,7.5,0,0,2,5,1,2.5,2,5,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,ShelXle is a graphical user interface (GUI) for SHELXL.It combines an editor with syntax highlighting feature and a OpenGL visualization of the structure including electron density maps. The GUI is written in C++ using the Qt4 library and the Fourier transformation for the map is done using FFTW3 library.,http://www.iucr.org/resources/other-directories/software/shelxle
RASMOL 2.7.5,[RASM09],20,T,8,20,1,2.5,1,2.5,1,2.5,2,5,3,7.5,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,molecular graphics visualisation tool,http://www.iucr.org/resources/other-directories/software/rasmol
CHEMCRAFT b436,[CHEM15],4,T,7,17.5,1,2.5,1,2.5,2,5,1,2.5,2,5,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,"Chemcraft is a graphical program which can open crystallography files (CIF, Shelx) with multiple tools for convenient working with crystal structure.",http://www.iucr.org/resources/other-directories/software/chemcraft
QUTEMOL 0.4.1,[QUTE07],19,T,6,15,2,5,0,0,2,5,2,5,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,"QuteMol is an open source (GPL), interactive, high quality molecular visualization system. QuteMol exploits the current GPU capabilites through OpenGL shaders to offers an array of innovative visual effects. QuteMol visualization techniques are aimed at improving clarity and an easier understanding of the 3D shape and structure of large molecules or complex proteins.",http://www.iucr.org/resources/other-directories/software/qutemol
XTALDRAW 8,[XTAL03],26,T,6,15,0,0,1,2.5,1,2.5,1,2.5,3,7.5,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,"Interactive computer graphics program. Displays, manipulates and analyzes ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule.",http://www.iucr.org/resources/other-directories/software/xtaldraw
CRYSTALLOGRAPH 1.6,[CRYS07],5,T,5,12.5,0,0,1,2.5,2,5,1,2.5,1,2.5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,"Toolkit aimed at all scientists whose work involves crystallography. Combining an easy-to-use Microsoft Windows interface with a powerful and flexible crystallographic engine, it can serve as a ‘friendly crystallographer’ for the non-specialist, but has more than enough power to satisfy the most demanding professional. Ideal for teaching too!.",http://www.iucr.org/resources/other-directories/software/crystallographica
POWDERCELL 2.4,[POWD00],17,T,5,12.5,0,0,1,2.5,1,2.5,0,0,3,7.5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"Displays crystal structures, uses different data formats. The aim of this program is the intuitive generation of initial structure models to use them in refinement procedures, e.g. in so called Rietveld programs.",http://www.iucr.org/resources/other-directories/software/powder-cell
PLATON 1.17,[PLAT13],16,T,5,12.5,1,2.5,1,2.5,1,2.5,0,0,2,5,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,"Versatile SHELX97 compatible multipurpose crystallographic tool implementing the following features: standard geometrical calculations, descriptors, tests, utilities, graphics",http://www.iucr.org/resources/other-directories/software/platon
GRETEP 2,[GRET00],9,T,5,12.5,0,0,1,2.5,1,2.5,1,2.5,2,5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,"Part of the LMGP suite. Thermal Ellipsoids Plot Structure Viewing, Thermal Ellipsoid Plotting and analysis Software",http://www.iucr.org/resources/other-directories/software/gretep
ORTEP 3.1.0.3,[ORTE14],14,T,5,12.5,1,2.5,1,2.5,1,2.5,0,0,2,5,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,"ORTEP III, the Oak Ridge Thermal Ellipsoid Plot for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites.",http://www.iucr.org/resources/other-directories/software/ortep
OSCAIL 4.8.1,[OSCA15],15,T,5,12.5,1,2.5,1,2.5,1,2.5,0,0,2,5,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,"Oscail acts like a shell program setting the Jobname and Current directory and running any of ABSEN, GENINS, SHELXS-86, SHELXS-97, SHELXL-97-2 and Superflip. ORTEX (includes GUI for Shelx file edit) and POGL (OpenGL) and Raster3D (photorealism and movies). Oscail  requires WINxp, Vista or WIN7.",http://www.iucr.org/resources/other-directories/software/oscail
JAMM 2.3,[JAMM02],10,T,4,10,0,0,0,0,1,2.5,2,5,1,2.5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,"The JaMM 2.1 applet gives the user several options for examining the molecular structure. It contains three principal screen elements:a model-rendering area (the heart of JaMM), a control bar (to select drawing modes and options) and a scrollable output area.",http://www.iucr.org/resources/other-directories/software/jamm
STRUVIR 1.01,[STRU05],23,T,4,10,0,0,1,2.5,0,0,0,0,3,7.5,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"STRUPLO for Windows is a MS-Windows version of STRUVIR, a program for producing polyhedra plots for inorganic crystal structures. It incorporates a Graphical User Interface (GUI) to make production of these plots much easier. Most of the commonly used features of STRUVIR are directly available from the GUI. The interface is similar to that of Ortep-3 for Windows, and loading a coordinate file will result in a default view of the structure immediately.",http://www.iucr.org/resources/other-directories/software/struvir-struplo-for-windows
Crystal Studio,,,L,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Software package for crystallography.Creates photo-realistic 3D crystal structures. Plots interactive powder XRD patterns, zone axis electron diffraction patterns and stereographic projections. Free demonstration version available",http://www.iucr.org/resources/other-directories/software/crystal-studio
HyperChem,,,L,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular Dynamics,http://www.iucr.org/resources/other-directories/software/hyperchem
BRAGI,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Interactive protein modelling and display program.,http://www.iucr.org/resources/other-directories/software/bragi
CCP14 Solutions,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Advices to solve problems in a variety of fields such as molecular modelling, unix, fortran and all fields related to crystallography.",http://www.iucr.org/resources/other-directories/software/ccp14-solutions
ChemOffice,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The CS ChemOffice suite includes CS ChemDraw(tm), the",http://www.iucr.org/resources/other-directories/software/chemoffice
ChemDraw,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Drawing of chemical structures and reaction mechanisms.,http://www.iucr.org/resources/other-directories/software/chemdraw
EIKONA 3D,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Integrated software package for 3D image processing, analysis and visualization. Based on an extensive library of routines for the manipulation of the specifically designed data structures and the multitude of the supported 3D processing, analysis and visualization algorithms. EIKONA3D Library can be used as a stand-alone Application Program Interface (API) for the development of custom 3D processing applications for both Windows and UNIX platforms using the C programming language.",http://www.iucr.org/resources/other-directories/software/eikona-3d
Escher Web Sketch,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Escher Web Sketch allows you to draw repeating patterns. You can select the symmetry of the patterns by clicking on one of the icons in the bar above the drawing area. The drawing tools are selected from the icon bar under the drawing area. The scroll bar(s) on the left will change the pattern size. The right hand side of the drawing area is reserved for each drawing tool's usage. Typically it changes the pen size and color.,http://www.iucr.org/resources/other-directories/software/escher-web-sketch
GLASSVIR,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,GLASSVIR is a program for preparing VRML-1 files for 3D visualization (on the Web or at home) of a selected atom-pair from your RMCA configuration file (.cfg). It is best suited for glasses with exclusive coordination (oxygen or fluorine atoms around a cation for instance). Output as polyhedral and wireframe renderings.,http://www.iucr.org/resources/other-directories/software/glassvir
ISODISTORT,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Internet tool for exploring the structural distortion modes of crystalline materials. Provides a GUI to several packages within the ISOTROPY software suite, generates distortion modes induced by irreducible representations of the parent spacegroup symmetry, and also provides an interactive Java applet for visualizing and interactively manipulating the free parameters of each mode.",http://www.iucr.org/resources/other-directories/software/isodisplace
MASSHA,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3D graphic system to display and manipulate atomic structures and low resolution models.,http://www.iucr.org/resources/other-directories/software/massha
PC Convolution,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,educational software from Dr Kurt Kosbar kk@ee.umr.edu,http://www.iucr.org/resources/other-directories/software/pc-convolution
SHAPE,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Drawing the external morphology (faces) of crystals and quasi-crystals. Also drawing of sections of crystals. The Professional edition (Windows only) includes two capabilities beyond those of the standard edition: quasi-crystals and sections/growth-zones.,http://www.iucr.org/resources/other-directories/software/shape
Spartan,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Spartan Student Edition is a serious molecular modeling package for teaching, and learning, chemistry. Combining Spartan's easy-to-use graphical interface with a targeted set of computational engines, the Student Edition provides fundamental molecular modeling utilities supporting the organic chemistry curriculum.",http://www.iucr.org/resources/other-directories/software/spartan
Tessel,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Tessel2 is a 3D ""compiler"" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations.",http://www.iucr.org/resources/other-directories/software/tessel
VMD,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,High performance molecular visualization program. Uses hardware accelerated 3D rendering for real-time animation of molecular dynamics trajectories as well as static structures. Can be connected with a running MD simulation for interactive simulation work.,http://www.iucr.org/resources/other-directories/software/vmd
VRML Crystal Packing Visualization,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,http://www.iucr.org/resources/other-directories/software/vrml-crystal-packing-visualization
XR-shape,,,F2,2,2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Subprogram of XR95 compiled for separate release. It allows you to draw the habit of a crystal after giving the indices of the planes (hkl) and their distances from the origin. T,http://www.iucr.org/resources/other-directories/software/xr-shape
AC_prediction,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for the analysis of atomic mobility. AC_prediction implements automatic decision-making procedures based on atomic shift magnitudes in unrestrained refinement to highlight the specific residues that are likely to harbour alternative conformations and that hence require checking via electron density maps,http://www.iucr.org/resources/other-directories/software/ac_prediction
ASCALAPH,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Ascalaph is a general purpose molecular modeling suite that performs quantum mechanics calculations for initial molecular model development, molecular mechanics and dynamics simulations in the gas or in condensed phase. It can interact with external molecular modeling packages (MDynaMix, NWChem, CP2K and PC GAMESS/Firefly).",http://www.iucr.org/resources/other-directories/software/ascalaph
ATSAS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,New developments in version 2.4 of the ATSAS package for the processing and analysis of isotropic small-angle X-ray and neutron scattering data are described.,http://www.iucr.org/resources/other-directories/software/atsas
AutoDock,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Suite of automated docking tools designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Of use for X-ray crystallography, structure-based drug design, lead optimization, virtual screening (HTS), combinatorial library design, protein-protein docking, chemical mechanism studies.",http://www.iucr.org/resources/other-directories/software/autodock
BALSAC,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Build and Analyze Lattices, Surfaces, And Clusters,",http://www.iucr.org/resources/other-directories/software/balsac
BCA spreadsheets,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Series of Crystallographic Spreadsheets in EXCEL format collated by David Taylor and the Industrial group of the BCA (British Crystallographic Association). Includes calculations relating to thin films, pattern and peak position correction, manual search match sheet, X-ray penetration, size/strain calculation.",http://www.iucr.org/resources/other-directories/software/bca-spreadsheets
Bond Valence Wizard,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Stand-alone program which predicts bond lengths by the Bond Valence Method. Complex structures up to 6480 different atomic positions are acceptable. Uses GUI and user-extendible database for unit length parameters which bases on I.D.Brown's tables,http://www.iucr.org/resources/other-directories/software/bond-valence-wizard
BRASS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Bremen Rietveld Analysis and Structure Suite. Quantitative, qualitative and structural analyses based on powder diffraction data and crystallographic structure models. Structure model plots and crystal chemical calculations. Crystallite size and microstrain determination. Provide a common platform for tasks which are often designated stand-alone programs.",http://www.iucr.org/resources/other-directories/software/BRASS
BRL,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculates multiple Bragg diffraction of x-rays by perfect crystals. Simulates up to 12-wave dynamical Bragg diffraction of x-rays from plate shaped crystals including the cases of x-ray waves grazing along the plate surface and the Bragg angles being close to 90 degrees.,http://www.iucr.org/resources/other-directories/software/brl
CalcOPP,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"CalcOPP is a program for the calculation of one-particle potentials (OPPs) from probability-density functions in 2D.It accepts well-formed STF files as generated by JANA2000 or JANA2006. The input file has to contain PDF data sampled on a uniform grid. CalcOPP can only use 2D data from a single slice.The output is a generic ASCII file of space-separated values giving x, y, PDF (with error, if a map was supplied) and OPP value (with error, if a map was supplied) for every grid point. It is fit for plotting with most modern applications (e. g., QtiPlot or Origin).",http://www.iucr.org/resources/other-directories/software/calcopp
ChemPen3D,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Drawing of molecular structures. Extended DREIDING molecular mechanics force fields geometries, includes hydrogen bonding, calculates anumber of physical parameters.",http://www.iucr.org/resources/other-directories/software/chempen3d
CMPR,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Multipurpose program that can be used for displaying diffraction data, manual indexing and peak fitting and other nifty stuff. CMPR is designed to be expanded by the users.",http://www.iucr.org/resources/other-directories/software/cmpr
Contour,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"wafer mapping, texture mapping and reciprocal space mapping in an easy-to-use and easy-to-understand form.",http://www.iucr.org/resources/other-directories/software/contour
CrysPage,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program to facilitate the rapid evaluation of high-throughput crystallization trials by experienced crystallographers. Chemical space can be searched and selected drops can be displayed for detailed inspection. CrysPage, including helper scripts, documentation and an example, is available from the authors upon request (lesser@helix.nih.gov or dixia@helix.nih.gov).",http://www.iucr.org/resources/other-directories/software/cryspage
CRYSTAL PALACE,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A Powder-indexing wizard in the form of a family of DOS scripts and programs for running indexing programs automatically. Provides links to a number of indexing programs. Replaces Crys2run,http://www.iucr.org/resources/other-directories/software/crystal-palace
CrystalExplorer,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Designed principally to calculate, display and colour the Hirshfeld surface for a chosen molecule, or cluster or atoms, within a crystal.",http://www.iucr.org/resources/other-directories/software/crystalexplorer3
DADIMODO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program for refining atomic models of multidomain proteins or complexes against small-angle X-ray scattering data. Interdomain distance and orientational restraints, such as those derived from NMR measurements, can be included in the optimization process. A software package including the Python code, documentation, examples and additional scripts is available from the authors on request.",http://www.iucr.org/resources/other-directories/software/dadimodo2
DataThief,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program to reverse engineer scanned graphs to datapoints.,http://www.iucr.org/resources/other-directories/software/datathief
DEF4,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of plane wave topographs for dislocations,http://www.iucr.org/resources/other-directories/software/def4
DEFW,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of section topographs for dislocations,http://www.iucr.org/resources/other-directories/software/defw
DENFERT,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"An algorithm for improvement of the ab initio restoration of biomacromolecular structure from small-angle X-ray scattering data, by consideration of an additional type of `dummy atom', representing the hydration layer is implemented in the program DENFERT.",http://www.iucr.org/resources/other-directories/software/denfert
DiffractWD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for basic powder pattern manipulations and visualization. It provides a user-friendly interface for comparison of spectra with each other and with simulated patterns based on single-crystal data.,http://www.iucr.org/resources/other-directories/software/diffractwd
DPLOT,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,2D Graphing Utility,http://www.iucr.org/resources/other-directories/software/dplot
DRAW,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The best and fastest way to get HPGL files into WORD 6 documents.,http://www.iucr.org/resources/other-directories/software/draw
EBSDL,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"EBSDL is a novel computer program which has been successfully developed to determine the unknown Bravais lattice of a bulk crystalline material using a single electron backscatter diffraction (EBSD) pattern. Unlike the phase identification technique in conventional EBSD applications, the new technique is completely independent of chemical information.A registration code can be obtained by email (mhancn@yahoo.com) from the corresponding author. Without a registration code, the program works in demonstration mode only.",http://www.iucr.org/resources/other-directories/software/ebsdl
EDMA,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules.,http://www.iucr.org/resources/other-directories/software/edma
enCIFer,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Intuitive, user-friendly graphical interface for editing CIF files available for free download from the CCDC.",http://www.iucr.org/resources/other-directories/software/encifer
Endeavour,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Crystal structure solution from powder diffraction diagrams based on a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system.,http://www.iucr.org/resources/other-directories/software/endeavour
FabIO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,FabIO is a Python module written for easy and transparent reading of raw two-dimensional data from various X-ray detectors. The module provides a function for reading any image and returning a fabioimage object which contains both metadata (header information) and the raw data. All fabioimage objects offer additional methods to extract information about the image and to open other detector images from the same data series.,http://www.iucr.org/resources/other-directories/software/fabio
FAQ Color space,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Frequently asked questions about gamma and color.,http://www.iucr.org/resources/other-directories/software/faq-color-space2
FlexCryst,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Consists of several modules for crystal structure prediction, crystal structure determination from X-ray powder diagrams, and estimation of sublimation energy. The program has an interactive interface with graphical visualization. Available at 500 Euro/module.",http://www.iucr.org/resources/other-directories/software/flexcryst
FoldIt,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular modelling program to visualize and manipulate interactively protein structure files from the Brookhaven Protein Data Bank (PDB) including their hetero-atoms and water molecules. Integrated environment in which statistical analysis as well as 3D observations can be realized.,http://www.iucr.org/resources/other-directories/software/foldit
FOURDEM,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,FOURDEM is a demonstration program for Fourier synthesis techniques.,http://www.iucr.org/resources/other-directories/software/fourdem
FraGen,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The FraGen (framework generator) program has been developed for real-space structure solution and designed especially for the generation of extended inorganic frameworks in a given unit cell. It is available from Jihong  Yu (jihong@jlu.edu.cn) on request.,http://www.iucr.org/resources/other-directories/software/fragen
GARLIC,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Visualization of biomolecular structures.,http://www.iucr.org/resources/other-directories/software/garlic
GBgeom,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A computer graphics program developed for unraveling the relations between different texture parameters and for simulating the basic unrelaxed atomic structures at grain boundary planes in body- and face-centered cubic crystalline materials. The software has been developed using the Visual C++ language, and OpenGL routines have been used for rendering various outputs and implementing an intuitive user interface.Available as supplementary material or from authors on request.",http://www.iucr.org/resources/other-directories/software/gbgeom
Ghostscript,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Interpreter for Postscript, interpreter for PDF documents and C graphic library.",http://www.iucr.org/resources/other-directories/software/ghostscript
GID_SL,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Simulates dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).",http://www.iucr.org/resources/other-directories/software/gid_sl
GIXS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Fluorescence, specular reflectivity and diffuse scattering modelization",http://www.iucr.org/resources/other-directories/software/gixs
gsaslanguage,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A GSAS script language for automated Rietveld refinements of diffraction data,http://www.iucr.org/resources/other-directories/software/gsaslanguage
GULP,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"General Utility Lattice Programme. Performs a variety of types of simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material. Designed to handle both molecular solids and ionic materials through the use of the shell model.",http://www.iucr.org/resources/other-directories/software/gulp
I2tif,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Mar image file to tiff converter.,http://www.iucr.org/resources/other-directories/software/i2tif
I3D,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A VRML Browser for Engineering,http://www.iucr.org/resources/other-directories/software/i3d
IFO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions; supplement to RAD.,http://www.iucr.org/resources/other-directories/software/ifo
Image,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,NIH public domain image processing and analysis program,http://www.iucr.org/resources/other-directories/software/image
ImageTool,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"UTHSCSA ImageTool (IT) is a free image processing and analysis program for Microsoft Windows 9x, Windows ME or Windows NT",http://www.iucr.org/resources/other-directories/software/imagetool
ISODEC,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for the calculation of diffraction elastic constants for aggregates with and without preferred orientation. It also calculates stress from lattice strain and vice versa.,http://www.iucr.org/resources/other-directories/software/isodec
Jas,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Image contrast enhancement using extended adaptive histogram equalisation. INTEREST AREAS: * General image processing algorithms * Biomedical image processing, image display, radiography * Photography, image manipulation, and recreation",http://www.iucr.org/resources/other-directories/software/jas
Java Stereograms,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Java Stereograms plots stereographic projections of poles onto a Wulff net. The pole distribution is determined by the given unit cell parameters. It is possible to give restraints to the number of generated poles by editing the values for the ""maximum order"" (maximum value of an index hkl) and the range of interplanar spacings ""d"" (dmin-dmax). For indexing the poles in the stereographic hemisphere simply click at them. The angles Rho and Phi corespond to rotations of the whole set on the Wulff net (always from zero position).",http://www.iucr.org/resources/other-directories/software/java-stereograms
LabWorks Learning System,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Data acquisition device that focuses student attention and time on on the thought-intensive aspects of the process of science-experiment design, data organization and analysis.",http://www.iucr.org/resources/other-directories/software/labworks-learning-system
Lauept,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Small molecule crystal structure Laue pattern simulation. Contain profiles for the continuous spectra of X-ray tubes at a range of voltages,http://www.iucr.org/resources/other-directories/software/lauept
LCC Cell,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Processing of X-Ray crystallographic data. Window based user interface, which allows easy navigation between program controls and fast reading of program output",http://www.iucr.org/resources/other-directories/software/lcc-cell
LIGPLOT,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Automatically generates schematic diagrams of protein-ligand interactions for a given PDB file. The interactions shown are those mediated by hydrogen bonds and by hydrophobic contacts.,http://www.iucr.org/resources/other-directories/software/ligplot
LMGP,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Suite which contains a number of programs useful for crystallography, Laue Diffraction and Powder Diffraction: - OrientExpress (Laue orientation) - Equiv (equivalent positions ...) - indx (Powder lines positions) - celref (unit cell refinement) - Poudrix (Powder Pattern Calculation) - Wulff (Wulff Map)",http://www.iucr.org/resources/other-directories/software/lmgp
Lsqplane,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Notes and subroutine for least square plane calculation,http://www.iucr.org/resources/other-directories/software/lsqplane
MAG_sl,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulates x-ray resonant specular reflection from magnetic multilayers with account for interface roughness or transition layers. Magnetic scattering simulated by MAG_sl is due to resonant increase in the electric multipole part of x-ray scattering amplitude at the absorption edges of some rare-earth and transition elements. Can be used for characterization of magnetic multilayers.,http://www.iucr.org/resources/other-directories/software/mag_sl
MarchingCubeELD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"3D and 2D electron density map visualization. Mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well.",http://www.iucr.org/resources/other-directories/software/marching-cube-eld
MAUD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"MAUD stands for Material Analysis Using Diffraction. It is a general diffraction/reflectivity/fluorescence analysis program mainly based on the Rietveld method, but not limited to.",http://www.iucr.org/resources/other-directories/software/maud
mcps,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Allows the automatic conversion of a section from an electron density map (in CCP4 format) to a ready-to-print postscript file containing a (dithered monochrome) grayscale representation of the electron density with a superimposed contour-line plot.,http://www.iucr.org/resources/other-directories/software/mcps
Media Gallery Pro,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Media Gallery Pro, a goPro editor and MultiViewer capable of playing up to 6 HD movies simultaneously on a single display screen without additional hardware. Packed with robust features for audio visual editing, a powerful search functionality and movie/video indexing capabilities this is a must have software app that works well as a low end post production software suite. Media Gallery Pro also offers a full feature free 15 day trial available now. Edit your goPro movies, YouTube videos and more with this robust app for PC. Works great for creating sales presentations, trade show loops and point-of-sale scenarios for kiosks. Or, use as sports analysis tool capable of side by side movie and video playback for such things as perfecting golf swings. Download your copy and try MGP GoPro Editor/MultiViewer Video Player App. Or purchase the entire app for just $29.95USD and receive free updates for life.",http://www.iucr.org/resources/other-directories/software/media-gallery-pro
MoleCoolQt,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,MoleCoolQt is a molecule viewer designed for experimental charge density studies with a user-friendly graphical user interface.,http://www.iucr.org/resources/other-directories/software/molecoolqt
MolIso,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Visualization of colour-mapped iso-surfaces from XD grid or GAUSSIAN CUBE files.,http://www.iucr.org/resources/other-directories/software/moliso
MOMO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"MOMO is a Molecular Modelling program for organic molecules. It is parameterized for C, H, N, O, S, P, F, Cl, Br, I. We distribute a free test version (limited to 30 atoms, but with the full functionality). The full program version costs 400 DM for non-profit organizations and 4000 DM for industrial companies. This fee includes all further updates.",http://www.iucr.org/resources/other-directories/software/momo
MOPRO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Structure and Charge Density  Refinement of Crystal Structures. It implements spherical and non spherical, multipolar model of atomic electron density, the latter being necessary to take into account the deformation of electron density arising from interatomic interactions, which becomes visible and quantifiable at subatomic resolution.",http://www.iucr.org/resources/other-directories/software/mopro
Nika,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A free open-source <i>Igor Pro</i>-based program for reduction of two-dimensional scattering data from area-detector small- and wide-angle scattering instruments to one-dimensional lineouts.,http://www.iucr.org/resources/other-directories/software/nika
nxs,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,nxs is a program library of routines for calculating neutron scattering and absorption cross sections on the basis of crystal structure descriptions.,http://www.iucr.org/resources/other-directories/software/nxs
ObjCryst++,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Object oriented Crystallographic Library,http://www.iucr.org/resources/other-directories/software/objcryst
Optical constants software,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,optical constants software,http://www.iucr.org/resources/other-directories/software/optical-constants-software
OrientExpress,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To orient a single crystal of known unit cell dimensions from a single Laue pattern. This pattern can be registered on a flat or cylindrical detector : X Rays film, two-dimentional sensitive detector, bitmap picture. The program was succesfully applied to X rays (normal wavelength and hard X rays) and neutrons experiments, as well as to every sort mineral, organic and protein) of crystals.",http://www.iucr.org/resources/other-directories/software/orientexpress2
Peaksplit,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Analysis of pairs of rocking curves to give strain, relaxation, and composition information for ternary alloy layers. Developed by Bede Scientific.",http://www.iucr.org/resources/other-directories/software/peaksplit
Pepinsky's Machine,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Both a teaching aid to illustrate the principles and the application of the Fourier series in crystallography, and a research tool to permit the systematic calculation of permutation syntheses for all centrosymmetric plane groups",http://www.iucr.org/resources/other-directories/software/pepinskys-machine
Piotr Marczuk reflectivity calculator,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"GUI to calculate the neutron or x-ray reflectivity from a (repetitive) multilayered sample, i.e. a Langmuir-Blodgett film.",http://www.iucr.org/resources/other-directories/software/nchrotron-scattering-software-list-piotr-marczuk-reflectivity-calculator
Plasmid,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Draw vector maps and perform DNA sequence analysis. Integrated web browser and ability to instantly convert sequence files from the Internet into fully labeled graphical maps.,http://www.iucr.org/resources/other-directories/software/plasmid
Point Group Tutorial,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multimedia program designed to help students identify symmetry elements and assign point groups to molecules. Includes example molecules for each point group and an interactive tutorial based on the traditional flow-chart method for assigning point groups.,http://www.iucr.org/resources/other-directories/software/point-group-tutorial
PolaBer,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A program for the calculation and visualization of distributed atomic polarizabilities, quantities which are useful for the evaluation of crystal properties such as the optical indicatrix.",http://www.iucr.org/resources/other-directories/software/polaber
POTATO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Generation of Perovskite Structures distorted by tilting of rigid octahedra,http://www.iucr.org/resources/other-directories/software/potato
ProcessDiffraction,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To process electron diffraction patterns from polycrystalline or amorphous samples.,http://www.iucr.org/resources/other-directories/software/processdiffraction
PROCHEMIST,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Modeling package. Includes Molecular Mechanics(MMX)and Semi-emprical(Mopac 6.0) for geometry optimization,conformationnal research(using recent techniques as genetic algorithms),Lipophicity calcs(Logp..),Qsar and datamining(Factorial analysis,neuronal network&amp;genetic algorithm)",http://www.iucr.org/resources/other-directories/software/prochemist
Procreate,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Protein visualisation tool. Aims to provide a powerful, extensible environment in which users can easily customise the program to view the data exactly how they want",http://www.iucr.org/resources/other-directories/software/procreate
PTCLab,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"PTCLab is an abbreviation of phase transformation crystallography lab. The purpose of this program is to calculate the transformation crystallography after a phase transformation and represent the results in graphical way such as in stereo graphic projection. The lattice matching near the interface, the superimposed diffraction patterns and so on can be readily simulated with present program. This program is free, opensource and runnable on multiple platform.",http://www.iucr.org/resources/other-directories/software/ptclab
Quantum Image,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Image Processing software,http://www.iucr.org/resources/other-directories/software/quantum-image
QuickLookDiffract,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Software plugin to allow rapid and convenient visualization of X-ray diffraction images directly within the file browser, without the need for full-featured applications.",http://www.iucr.org/resources/other-directories/software/quicklookdiffract
QuickLookPDB,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Software plugin to allow rapid and convenient visualization of Protein Data Bank files directly within the file browser, without the need for full-featured applications.",http://www.iucr.org/resources/other-directories/software/quicklookpdb
QuickTrace,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tool to reconstruct source data by tracing them from plotted diagrams,http://www.iucr.org/resources/other-directories/software/quicktrace
RAD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Radial distribution function analysis of X-ray diffraction data.,http://www.iucr.org/resources/other-directories/software/rad
RADS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Characterization of samples using X-ray rocking curve data, by simulation of the diffracted intensity profile using a dynamic simulation package",http://www.iucr.org/resources/other-directories/software/rads
RCS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulates high-resolution diffraction (rocking) curves for practically any diffraction geometry. Simulation based on dynamical diffraction theory.,http://www.iucr.org/resources/other-directories/software/rcs
ReX,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The ReX program is based on the Rietveld method and allows to perform quantitative and structural analyses starting from powder diffraction data. It provides a flexible parameter-based architecture offering the possibility to optimize both sample and instrument related quantities, using non-linear least-squares or other optimization algorithms.",http://www.iucr.org/resources/other-directories/software/rex
Rhinolyzer,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,image analysis,http://www.iucr.org/resources/other-directories/software/rhinolyzer
RieCalc,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A MATLAB program. RieCalc calculates rescaled phase fractions (including amorphous phases) and theoretical heat curves for a hydrating cement system having a number n of crystalline phases, by means of a simple graphical user interface, using Rietveld refined X-ray diffraction data as input.",http://www.iucr.org/resources/other-directories/software/riecalc
RMCA,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Reverse Monte Carlo Modelling. PC Windows version of the RMC suite. There are two differences with the original RMCA software. The .his file is not created, and the timelim and timesav parameters have different significations.",http://www.iucr.org/resources/other-directories/software/rmca
ROD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Refinment of surface structures. All main features one encounters on surfaces, like roughness, relaxations, reconstructions and multiple domains, are taken into account.",http://www.iucr.org/resources/other-directories/software/rod
ROTAX,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Determine Twin Matrix from Fo/Fc Data. Rotax is also within Crystals and the upcoming version of WinGX. Requests for the ROTAX Fortran source code should contact Simon Parsons directly,http://www.iucr.org/resources/other-directories/software/rotax
RSD-PLOT,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Plot of data from Rietveld method programs. Read FAT-Rietan files as well as DBWS, GSAS output Postscript.",http://www.iucr.org/resources/other-directories/software/rsd-plot
SAFIR,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The program allows loading of individual protein monomers or oligomeric structures which can be displayed and oriented as rigid bodies in a molecular graphics viewer. A shape object restored from small-angle scattering data can also be displayed, enabling the user to arrange the protein molecules to fit. For the loaded model, the small-angle scattering can be evaluated and compared to experimental scattering data.Rigid body refinement of the loaded model has been implemented by means of a Monte-Carlo approach which uses the fit between model-derived and experimental scattering data as target function.",http://www.iucr.org/resources/other-directories/software/safir
SImPA,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"SImPA(Simplified Imaging Plate Analysis / version 1.3) provides the necessary tools to process a powder X-ray diffraction image recorded on a phosphor imaging plate for further analysis as follows: (1) Image display and manipulation, e.g. pixel intensity readout, image enhancement and enlargement; (2) Sample-to-plate distance calibration for the analysis of the X-ray diffraction image; (3) Imaging plate orientation correction; (4) Removal of spurious high intensity spots (e.g. Bragg spots from large single grains); (5) Azimuthal summation of pixel intensities for the construction of a high signal-to-background intensity profile as a function of the diffraction angle. SImPA offers an easy-to-use interface. A working version of SImPA (version 1.3) is available free of charge for evaluation.  Contact Serge Desgreniers (sdesgren@uOttawa.ca) for further information.",http://www.iucr.org/resources/other-directories/software/simpa
SIMPRO,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Full Powder Pattern Fitting Program. Refinement of multible phases, of the wave vector components of a modulated structures, Lorentz polarisation...",http://www.iucr.org/resources/other-directories/software/simpro
SIMREF,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simultaneous Rietveld Refinement with Multible Powder Datasets.,http://www.iucr.org/resources/other-directories/software/simref
SP2,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A computer program for plotting stereographic projection and exploring crystallographic orientation relationships.,http://www.iucr.org/resources/other-directories/software/sp2
STOE IPDS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collection of software, from STOE, for measuring and evaluating intensities of twinned or grown-together crystals on the IPDS. Collection of images, multi-frames search, graphical representation, output (ShelX format)",http://www.iucr.org/resources/other-directories/software/stoe-ipds
STR3DI,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular modeller for organic chemists. Allows measure of every geometric parameter, examination of each atom, bond, bond length, bond angle, torsional angle, and their accompanying stereo-electronic effects, in any organic molecule.",http://www.iucr.org/resources/other-directories/software/str3di
StressTextureCalculator,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"StressTextureCalculator (STeCa) is designed to facilitate fast, easy and automated access to area-detector data. Its outstanding features are direct calculation of diffraction patterns from different types of area-detector measurements, automatic data treatment and peak fitting using several implemented fit options. Software is available on request from the author.",http://www.iucr.org/resources/other-directories/software/stresstexturecalculator
Symmet,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,For the routine analysis of crystallographic texture by neutron diffraction at Chalk River Laboratories.,http://www.iucr.org/resources/other-directories/software/symmet
TechDig,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tool for digitizing data from an image of graph or plot from Ron Jones.,http://www.iucr.org/resources/other-directories/software/techdig
TEMStrain,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A package for analysis of convergent beam electron diffraction (CBED) patterns; in particular, for refinement of lattice parameters based on multiple CBED patterns.",http://www.iucr.org/resources/other-directories/software/temstrain
Thermo Calc,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software and databases for thermodynamic calculations,http://www.iucr.org/resources/other-directories/software/thermo-calc
Twiny,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A small software to compute the angle between corresponding directions in a twinned crystal from a known twin element or vice versa.,http://www.iucr.org/resources/other-directories/software/twiny
UWXAFS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Package for X-ray Absorption Fine Structure (XAFS),http://www.iucr.org/resources/other-directories/software/uwxafs
Valmap,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A program for calculations and visualizations of contour maps of Bond Valence Sum. Version 2.1Brown, I.D. (1992). <i>Acta Cryst.</i> B<b>48</b>, 553–572.   Waltersson, K. (1978). <i>Acta Cryst.</i> A<b>34</b>, 901–905.",http://www.iucr.org/resources/other-directories/software/valmap
VEC-B,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Package for visual computing in electron crystallography. Includes: Preliminary processing of electron microscope images, Indexing and measurement of electron difffraction patterns, Determination of the defocus value from a single electron microscope image, Direct-method resolution enhancement of electron microscope images, Simulation of dynamical/kinematical electron diffraction patterns and electron microscope images, 2-, 3- and 4-dimensional FFT, 2-dimensional half-tone-graph, display of 2-, 3- and 4-dimensional Fourier maps Contour mapping of 2-dimensional patterns, Automatic determination of atomic modulation curves in an incommensurate modulated structure",http://www.iucr.org/resources/other-directories/software/vec-b
VRML guide,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Reference guide about VRML and software using this language from the ""Guide to Internet Tools and Resources"" established by the IUCr",http://www.iucr.org/resources/other-directories/software/vrml-guide
VRML ILL,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"VRML demos at ILL, France",http://www.iucr.org/resources/other-directories/software/vrml-ill
VRML ILL Visualization,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"demonstrations of Virtual Reality Modelling Language: ILL, France",http://www.iucr.org/resources/other-directories/software/vrml-ill-visualization
VRML Imperial College Visualization,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,demonstrations of Virtual Reality Modelling Language: Imperial,http://www.iucr.org/resources/other-directories/software/vrml-imperial-college-visualization
VRML Le Mans,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"VRML demos at Le Mans, France",http://www.iucr.org/resources/other-directories/software/vrml-le-mans
VRML University of Queensland,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Demonstrations of Virtual Reality Modelling Language: University of Queensland.,http://www.iucr.org/resources/other-directories/software/vrml-university-of-queensland
WebCT,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"WebCT is a tool that facilitates the creation of sophisticated World Wide Web-based educational environments. It can be used to create entire on-line courses, or to simply publish materials that supplement existing courses.",http://www.iucr.org/resources/other-directories/software/webct
WebEMAPS,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Web application. Simulates electron diffraction patterns and images: 1) crystal structure definition and rendering, 2) kinematic diffraction including Kikuchi and HOLZ lines, 3) Convergent beam electron diffraction by the Bloch wave method, 4) HREM image simulation by the Bloch wave method, 5) electron probe propagation and channeling, 6) structure factor and d-spacing calculations, and 7) Coherent electron diffraction. Contains a database of common crystals for materials science. Users may define their own crystals or upload a CIF file.",http://www.iucr.org/resources/other-directories/software/webemaps
Weber Java Applets,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A collection of Java applets for crystallography : includes calculation of stereograms, Laue diagrams, Fourier transforms of periodic &amp; quasiperiodic point sets...",http://www.iucr.org/resources/other-directories/software/weber-java-applets
WebLab Viewer,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular graphics visualization with a full range of Windows desktop integration tools. Allows to visualize and share molecular information, build molecular models, and analyze organic and inorganic structures, proteins, DNA/RNA, and crystals. No longer available.",http://www.iucr.org/resources/other-directories/software/weblab-viewer
WillItFit,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A software framework for simultaneous analysis of several small-angle scattering data sets by a molecular constrained modeling approach.,http://www.iucr.org/resources/other-directories/software/willitfit
WinCSD,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The fourth version of the program package WinCSD is multi-purpose computer software for crystallographic calculations using single-crystal and powder X-ray and neutron diffraction data. WinCSD covers the complete spectrum of crystallographic calculations, including powder diffraction pattern deconvolution, crystal structure solution and refinement in 3 + d space, reconstruction of electron density from diffraction data, and graphical representation of crystallographic information.",http://www.iucr.org/resources/other-directories/software/wincsd
WinTensor,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Provide information as possible required for analysing anisotropic properties in crystals displayed as a 3-D image. Allows to draw cross-sections and export representation surfaces in different formats including VRML-format. Offers least-squares procedures for determining a tensor using raw data.,http://www.iucr.org/resources/other-directories/software/wintensor
Wotsit's Format,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"This site contains information on hundreds of different file types, data types, hardware interface details and all sorts of other useful programming information; algorithms, source code, specifications, etc.",http://www.iucr.org/resources/other-directories/software/wotsits-format
Wwwtable,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A perl script that turns simple text specifications of tables into nicely-formatted HTML.,http://www.iucr.org/resources/other-directories/software/wwwtable
XBroad,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A public domain program designed for easy determination of basic microstructural information from powder X-ray diffraction data.,http://www.iucr.org/resources/other-directories/software/xbroad
X-Ray Diffraction Simulator,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Provides a graphical user interface to a computer simulation of x-ray powder diffraction of two-dimensional crystals.,http://www.iucr.org/resources/other-directories/software/x-ray-diffraction-simulator
X-Ray interaction with matter,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A number of X-ray calculations through a web form. For instance: X-ray reflectivity, X-ray transmission.",http://www.iucr.org/resources/other-directories/software/x-ray-interaction-with-matter
XSAS-Collect,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Flexible user-friendly standard for XAS data acquisition. Incorporates automated features and design to facilitate a rapid experimental startup. To further assist in startup, the software has been designed to perform an XAS experiment in logical steps, starting with beamline alignment, then detector setup, file preparation, and initializing an experimental run.",http://www.iucr.org/resources/other-directories/software/xsas-collect
Xtal-3D,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3D crystal structures in VRML from the ILL Diffraction Group.,http://www.iucr.org/resources/other-directories/software/xtal-3d
XTAL4POV,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Crystal shape generator by Klaus Kosten,kosten@kristall.xtal.rwth-aachen.de",http://www.iucr.org/resources/other-directories/software/xtal4pov
XtalView,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Package for fitting electron density maps and solving structures by MIR and MAD written by Duncan McRee at Scripps.,http://www.iucr.org/resources/other-directories/software/xtalview
Yell,,,F1,1,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Yell is a program for analyzing diffuse scattering <i>via</i> the three-dimensional delta pair distribution function approach. The program allows flexible and efficient modeling of disorder in single crystals.,http://www.iucr.org/resources/other-directories/software/yell
2D and 3D image processing,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,2D and 3D image processing,http://www.iucr.org/resources/other-directories/software/2d-and-3d-image-processing
3D reconstruction,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3D reconstruction home page. 3D visualization software,http://www.iucr.org/resources/other-directories/software/3d-reconstruction
3DBbrowse,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"New web based browser, 3DBbrowse, makes it even simpler to search and retrieve data from the Protein Data Bank (PDB).",http://www.iucr.org/resources/other-directories/software/3dbbrowse
3DBVSMAPPER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3DBVSMAPPER is a program that generates bond-valence sum maps and bond-valence energy landscapes with a given test ion. It uses the application programming interface provided with Materials Studio. The program is available from the authors.,http://www.iucr.org/resources/other-directories/software/3dbvsmapper
ABSCYL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Absorption correction for cylinders (very handy for needle shaped crystals). Program by JH Reibenspies at Texas A&M.,http://www.iucr.org/resources/other-directories/software/abscyl
ABSEN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and RENDER have been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.",http://www.iucr.org/resources/other-directories/software/absen
ABSORB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Brennan-Cowan X-ray absorption, reflection and dispersion calculation. Calculates f' and f'' based on theoretical work of Cromer and Liberman calculates Rayleigh and Compton cross-section based on McMaster.",http://www.iucr.org/resources/other-directories/software/absorb
ABSORB-7 and ABSORB-GUI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"ABSORB is a program to calculate and apply absorption corrections to single-crystal X-ray intensity data, has been reconfigured to allow it to be called directly from external data processing programs. ABSORB-GUI has been developed to allow much easier specification of standard experiments.",http://www.iucr.org/resources/other-directories/software/absorb-7-and-absorb-gui
ACNUC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,ACNUC is a retrieval system for the nucleotide sequence databases.,http://www.iucr.org/resources/other-directories/software/acnuc
Acquisition of Images,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Digitization software.,http://www.iucr.org/resources/other-directories/software/acquisition-of-images
ADM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Solution including device control, the diffractogram evaluation, qualitative and quantitative phase analysis, indexing, lattice parameter refinement, crystal size evaluation, micro-stress analysis, profile analysis and pattern simulation.",http://www.iucr.org/resources/other-directories/software/adm
ALIGN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Superimposition of protein coordinates accounting for insertions and deletions.,http://www.iucr.org/resources/other-directories/software/align
Alscript,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Alscript is a program to format multiple sequence alignments in PostScript for publication and to assist in analysis.  Alscript does not support point-and-click, but has a scripting language to allow complex effects.",http://www.iucr.org/resources/other-directories/software/alscript
Altwyk,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Altwyk is a stand-alone program which produces the general position and Wyckoff positions for any space group symbol listed in <i>International Tables for Crystallography</i>, Vol. A (1983). Altwyk can currently process over 1,000 of them, probably covering all actual literature cases, but we are still implementing new odd symbols. Written by Y. Le Page and S. Raymond",http://www.iucr.org/resources/other-directories/software/altwyk
Amas,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Automatic analysis of multiple protein sequence.,http://www.iucr.org/resources/other-directories/software/amas
AMBER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Assisted Model Building with Energy Refinement.,http://www.iucr.org/resources/other-directories/software/amber
Amps,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multiple protein sequence alignment and flexible pattern.,http://www.iucr.org/resources/other-directories/software/amps
ANAELU,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Software package ANAELU (analytical emulator Laue utility) has been created for aiding the interpretation of two-dimensional X-ray diffraction patterns produced by textured (bulk and nanostructured) samples. ANAELU is composed of three interconnected applications, corresponding to three crystallographic tasks: structure representation, two-dimensional pattern analysis and diffraction simulation.",http://www.iucr.org/resources/other-directories/software/anaelu
ANODE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The program determines anomalous (or heavy-atom) densities by reversing the usual procedure for experimental phase determination. Instead of adding a phase shift to the heavy-atom phases to obtain a starting value for the native protein phase, this phase shift is subtracted from the native phase to obtain the heavy-atom substructure phase.",http://www.iucr.org/resources/other-directories/software/anode
ANSIG,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Analysis of NMR spectra. Tool for analysis and assignment of multidimensional spectra.,http://www.iucr.org/resources/other-directories/software/ansig
ANTHEPROT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein analysis. Web on-line tool.,http://www.iucr.org/resources/other-directories/software/antheprot
Archive for MacOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,MacOs software,http://www.iucr.org/resources/other-directories/software/defunct/archive-for-macos
ARITVE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates.,http://www.iucr.org/resources/other-directories/software/aritve
ARP/wARP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"ARP/wARP is used for automated building and refinement of protein structures. Real space pattern recognition, refinement and model update are combined with reciprocal space refinement to construct and improve protein models. ARP/wARP can also be used for ab initio structure solution of metalloproteins at high resolution.",http://www.iucr.org/resources/other-directories/software/arpwarp
ASF88,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,For the generation and calculation of the X-ray atomic scattering factors of any atom/ion and graphical output in two formats. Exists as GUI version named asf88win.,http://www.iucr.org/resources/other-directories/software/asf88
Assp,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The program takes a multiple protein sequence alignment and estimates the range in accuracy that one can expect for a ""perfect"" secondary structure prediction made using the alignment.",http://www.iucr.org/resources/other-directories/software/assp
AUTO_XPL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Automates many of the computational steps involved in using X-PLOR.,http://www.iucr.org/resources/other-directories/software/auto_xpl
AutoDep,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Autodep is a tool designed for the deposition into the Protein Data Bank of molecular coordinates data generated by the experimental procedures, viz. protein crystallography, NMR, EM.",http://www.iucr.org/resources/other-directories/software/autodep
AXES,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for X-ray powder diffraction data evaluation that is specially designed for peak-shape analysis and data preparation for Rietveld refinement in connection with the FULLPROF program.,http://www.iucr.org/resources/other-directories/software/axes
AZARA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Analysis of NMR spectra. Suite of programs for the processing of multidimensional spectra,http://www.iucr.org/resources/other-directories/software/azara
BABEL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program designed to interconvert a number of file formats currently used in molecular moldeling. rpm for Linux available at ftp site.,http://www.iucr.org/resources/other-directories/software/babel
Baxmap,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Visualisation , transformation and analysis of crystallographic coordinates. Allows for both crystallographic and non-crystallographic transformations, with such modifications as bond lengths, angles and torsions, as well as reorientations of molecules within the unit cell. Written by Ian Baxter at Imperial College.",http://www.iucr.org/resources/other-directories/software/baxmap
BayesApp,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A web site for indirect transformation of small-angle scattering data. No user input is necessary beyond the experimental data. Results of the analysis can be downloaded from the web site in the form of ASCII files.,http://www.iucr.org/resources/other-directories/software/bayesapp
BayesApp: update,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"An update for BayesApp, a web site for analysis of small-angle scattering data, is presented. Most importantly the indirect transformation of data now includes an option for a maximum-entropy constraint in addition to the conventional smoothness constraint. A correction for slit smearing is possible, and options for calculation of the scattering intensity from simple models as well as estimation of structure factors for nonspherical objects have also been added.",http://www.iucr.org/resources/other-directories/software/bayesapp-update
BEAM-ish,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphical user interface for processing of multiple superfine &phi;-sliced diffraction images for mosaicity calculation.,http://www.iucr.org/resources/other-directories/software/beam-ish
BenchFFT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Benchmark of a large number of publicly-available FFT implementations, both in C and in Fortran, and measures their performance and accuracy over a wide range of transform sizes.",http://www.iucr.org/resources/other-directories/software/benchfft
Better User Group Software,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The main activity of the NOBUGS group has so far been the organization of a series of conferences. The aim of these conferences is to foster collaboration between IT professionals working at X-ray and neutron sources around the world. This collaboration should yield better data acquisition and data analysis software for the users of such facilities. This in turn will increase user productivity and thus maximize the scientific result to be obtained from the large investment required to build and maintain X-ray or Neutron facilities.,http://www.iucr.org/resources/other-directories/software/better-user-group-software
BGMN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld refinement program. Fully automatic calculation which requires no user interaction. Automatic correction of strong and multiple preferred orientation with spherical harmonics. Common model for anisotropic peak broadening. Phase analysis of disordered layer silicates by implementation of advanced real structure models. Correction of microabsorption with the Brindley model. Easy-to-use model for refinement of site occupancy. Refinement of amorphous content with an internal standard. Special features for structure investigation and refinement. Related programs EFLECH/INDEX. Full demo available on site.,http://www.iucr.org/resources/other-directories/software/bgmn
Biological software EBI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Archive for biological software at EBI.,http://www.iucr.org/resources/other-directories/software/biological-software-ebi
Biological software JHU,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Archives for Biological Software and Databases Around the World,http://www.iucr.org/resources/other-directories/software/defunct/biological-software-jhu
BIOMOL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"In the Crystallography group at the University of Groningen, Netherlands a number of programs have been developed for the manipulation of Crystallographic data. These programs have been bundled in a package, known as the BIOMOL package.",http://www.iucr.org/resources/other-directories/software/biomol
Bioperl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Bioperl is an association of developers of public domain Perl tools for computational molecular biology,http://www.iucr.org/resources/other-directories/software/bioperl
BLANC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collection of programs for macromolecular structure determination. Among others the suite contains the programs SFCHECK, MOLREP, CONTACT, LIBCHECK, MAKECIF, EMIN, MIR, SIR,TRAHALO.",http://www.iucr.org/resources/other-directories/software/blanc
BLAST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Sequence similarity measurement.,http://www.iucr.org/resources/other-directories/software/blast
BOB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Blast output Browser.,http://www.iucr.org/resources/other-directories/software/bob
Bonsu,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Versatile tool for phase retrieval and data visualization in both two and three dimensions. The software should be of use to the coherent diffraction imaging community. The developers aim to provide further enhancements in future releases with additional algorithms being incorporated.,http://www.iucr.org/resources/other-directories/software/bonsu
BREADTH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A simple integral-breadth-type program for analyzing diffraction line broadening. The program calculates domain size and strain from input integral breadths of at least two physically broadened diffraction-line profiles according to the Warren-Averbach approach.,http://www.iucr.org/resources/other-directories/software/breadth
BSSB: BLAST Server,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Basic Local Alignment Search Tool (BLAST) is one of the most widely used sequence alignment programs, but none of the existing tools for processing BLAST output provide three-dimensional structure visualization. This shortcoming has been addressed in the proposed tool BLAST Server for Structural Biologists (BSSB), which maps a BLAST output onto the three-dimensional structure of the subject protein.",http://www.iucr.org/resources/other-directories/software/bssb-blast-server
BUNYIP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for detecting missing symmetry elements in crystal structures.,http://www.iucr.org/resources/other-directories/software/bunyip
BUSTER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,http://www.iucr.org/resources/other-directories/software/buster
CACTVS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Chemical Computing. 2D structure editor and display and much more.,http://www.iucr.org/resources/other-directories/software/cactvs
CAF2_AN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To refine parameters in the anharmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.",http://www.iucr.org/resources/other-directories/software/caf2_an
CALCRYS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Crystallographic calculator to work with vectors defined either in real or in reciprocal three-dimensional space, expressed either in Cartesian or in crystallographic (fractional) coordinates. Unit cells can be defined also either in real or in reciprocal space.",http://www.iucr.org/resources/other-directories/software/calcrys
CAMEL JOCKEY,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,absorption correction programs,http://www.iucr.org/resources/other-directories/software/camel-jockey
CAOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.",http://www.iucr.org/resources/other-directories/software/caos
CCL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"CCSL (Cambridge Crystallographic Subroutine Library) is a library of fortran subroutines from which you can easily build your own programs. Both the CCSL library and a few fortran programs that have been built using this library including FOURPL and FOURTK, least squares-programs, etc, are available free of charge from the author Jane Brown (brown@ill.fr). The library is strict f77 and has been installed in both VMS and UNIX machines",http://www.iucr.org/resources/other-directories/software/defunct/ccl
CCP14,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Powder programs of all sorts,http://www.iucr.org/resources/other-directories/software/ccp14
CCP4,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.,http://www.iucr.org/resources/other-directories/software/ccp4
CCSL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography.,http://www.iucr.org/resources/other-directories/software/ccl
CCTBX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The Computational Crystallography Toolbox (cctbx) is a reusable scientific software library for: - the development of crystallographic structure determination programs. - the integration of existing crystallographic programs through helper scripts. - hands-on teaching crystallographic concepts. The cctbx is designed with an open and flexible architecture to promote extendability and easy incorporation into other software environments.,http://www.iucr.org/resources/other-directories/software/cctbx
CELLSIZE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Powder XRD Software. Unit-cell refinement spectrum. Program by David G Hay at CSIRO.,http://www.iucr.org/resources/other-directories/software/cellsize
"CELLTR, HKLTR, COORDTR",,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Transformation of cell data, Miller indices and atomic coordinates and their estimated standard deviation. Copies available by the Managing Editor, IUCr Office, 5 Abbey Square, Chester CH1 2HU, England, ref: TH0013.","http://www.iucr.org/resources/other-directories/software/celltr,-hkltr,-coordtr"
Celsiz,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Refinement of lattice parameters for all symmetries. Program by David G. Hay at CSIRO.,http://www.iucr.org/resources/other-directories/software/celsiz
Cerius2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular simulation package from Molecular Simulations. Easy-to-use simulation and modeling environment, offering a broad range of scientific application modules.",http://www.iucr.org/resources/other-directories/software/cerius2
CGI programming,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Crystallographic computing tutorial about CGI,http://www.iucr.org/resources/other-directories/software/cgi-programing
CHARMM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A Program for Macromolecular Energy, Minimization, and Dynamics Calculations. References:",http://www.iucr.org/resources/other-directories/software/charmm
Chekcell,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Performs a ""Best Solution"" based on the ratio of Observed to Calculated peaks for a particular cell/spacegroup combination. It can thus highlight interesting cells that may not have a high FOM, but on the basis of parsimony of excess reflections.",http://www.iucr.org/resources/other-directories/software/chekcell
Chem3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular modeling with a full feature set and easy-to-use tools. Build models using click-and-drag operations. Open files created in all industry-leading modeling formats. Display orbitals and structures calculated in Chem3D Ultra or Chem3D Pro. Save your work as GIF, EPS, PICT, WMF, Cartesian coordinate, or Chem3D native file format. Add 3-D structures to your reports, graphs, or presentations.",http://www.iucr.org/resources/other-directories/software/chem3d
ChemDex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A UK based software database for chemistry,http://www.iucr.org/resources/other-directories/software/chemdex
Chemistry 4-D Draw,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,chemistry drawing programm,http://www.iucr.org/resources/other-directories/software/chemistry-4-d-draw
Chemistry Dept Texas,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A number of utilities for structure determination around SHELX and other programs.,http://www.iucr.org/resources/other-directories/software/defunct/chemistry-dept-texas
Chemistry Engines,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"WWW user interface for file conversion. PDB, MDL, MOL2, XYZ, Alchemy, CHARMm) into images (GIF, PS, RGB, RAS, BMP, PPM, molfiles (PDB, MOL2) into VRML files",http://www.iucr.org/resources/other-directories/software/chemistry-engines
Chem-Ray,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Chem-Ray is a molecular graphics program written for Windows-95. A demo version of Chem-Ray is available for downloading. The full version of Chem-Ray is available from the Molecular Structure Corporation/Rigaku.,http://www.iucr.org/resources/other-directories/software/chem-ray
ChemSketch,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Chemistry, Graphics, visualization, virtual reality, Structure, Teaching.",http://www.iucr.org/resources/other-directories/software/chemsketch
Chi90s,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Little utility program to scan a CAD4 data file for reflections which are suitable for making psi scan data for an absorption correction. The new twist is that if a reflection passes some preliminary criteria (on theta and net intensity), but the chi value is too low, the program then calculates the chi values for the non-Friedel pair symmetry equivalents for that reflection.",http://www.iucr.org/resources/other-directories/software/chi90s
CHIME,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Chemical structure plug-in that allows to include dynamic chemical structures in your Web pages. Requires ISIS/Draw,http://www.iucr.org/resources/other-directories/software/chime
CHOOCH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To calculate anomalous scattering factors from X-ray fluorescence data measured from protein samples. Calculates the f'' and f' contributions to anomalous scattering and determines X-ray energies where f'' is maximum and f' is minimum, i.e. energies appropriate for collection of multiple wavelength diffraction (MAD) data.",http://www.iucr.org/resources/other-directories/software/chooch
CIF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The International Union of Crystallography is the sponsor of the Crystallographic Information Framework (CIF), a standard for information interchange in crystallography. The acronym CIF is used both for the Crystallographic Information File, the data exchange standard file format of Hall, Allen & Brown (1991) and for the Crystallographic Information Framework, a broader system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, Crystallographic Information File and XML.",http://www.iucr.org/resources/other-directories/software/cif
CIF2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Converts CIF files to assorted tables, SHELXL-93 input files, experimental write up etc. Program by JH Reibenspies at Texas A&M.",http://www.iucr.org/resources/other-directories/software/defunct/cif2-cif2
CIF2Cell,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"CIF2Cell generates the geometrical setup of a crystallographic cell for a number of electronic structure programs from data contained in a CIF file. Generates input for the codes ABINIT, CASTEP, CPMD, Crystal09, Elk, EMTO, Exciting, Fleur, RSPt, Siesta and VASP.",http://www.iucr.org/resources/other-directories/software/cif2cell
CIFLIB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software library that provides simple and convenient access to CIF dictionaries and data files.,http://www.iucr.org/resources/other-directories/software/ciflib
CifSieve,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Eases the task of adding a CIF file input interface to existing Fortran or C programs. It generates a customized input function from user-specified variable names in a DDL dictionary. This function can be then be linked into C or Fortran programs. Bison, Flex, Perl and C must already be installed.",http://www.iucr.org/resources/other-directories/software/cifsieve
CLEARER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tool for the analysis of X-ray fibre diffraction patterns and diffraction simulation from atomic structural models,http://www.iucr.org/resources/other-directories/software/clearer
CLUSTAL W,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multiple alignment program,http://www.iucr.org/resources/other-directories/software/clustal-w
ClustalW2 interface,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphical interface for ClustalW. Uses the NCBI toolkit. Multiple sequence alignment.,http://www.iucr.org/resources/other-directories/software/clustalw-interface
ClustalX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,ClustalX is the graphical version of Clustal used for multiple sequence alignment,http://www.iucr.org/resources/other-directories/software/clustalx
CLUSTERGEN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"<i>CLUSTERGEN</i> provides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such as <i>ADF</i>  and <i>GAUSSIAN</i>. Additionally, it prints out a standard <it>CRYSTAL</i> input and, in general, facilitates file-format manipulation. The <i>CLUSTERGEN</i> program is supported by an extensive manual and a user-friendly graphical interface. The code is freely available and carefully commented, which makes it easily modifiable. Exemplary applications of <i>CLUSTERGEN</i> concerning QM/MM calculations and derivation of nucleus-independent chemical shift indices are demonstrated.",http://www.iucr.org/resources/other-directories/software/clustergen2
Cn3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Cn3D is a new structure viewer that is based on the Entrez data model. It is a client-server application - meaning you can immediately fetch structures you wish to see over the Internet in a single session.,http://www.iucr.org/resources/other-directories/software/cn3d
CNS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data..",http://www.iucr.org/resources/other-directories/software/cns
CNX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Based on X-PLOR and CNS. Offers functionality that can significantly increase the speed of the structure solution process. Integrates X-ray diffraction and NMR spectroscopic data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional molecular structures.",http://www.iucr.org/resources/other-directories/software/cnx
COMPANG,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,http://www.iucr.org/resources/other-directories/software/compang
COMPDIS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Reads a SHELXL-PLUS file (with bond distances) and outputs a pair-wise statistical comparison of bond lengths. Program by JH Reibenspies at Texas A&M.,http://www.iucr.org/resources/other-directories/software/compdis
ConInspector,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Advanced consensus definition and recognition. AG BIODV: Software Development for Molecular Biology,http://www.iucr.org/resources/other-directories/software/coninspector
CONSCRIPT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Allows protein electron density isosurfaces to be rendered in triangulated form suitable for input into the popular MOLSCRIPT and Raster3d packages. This method of display leads to more easily interpretable pictures and can dispense with the need for stereo-pair presentation.,http://www.iucr.org/resources/other-directories/software/conscript
Convert,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,User friendly powder XRD data inter-conversion software.  Convert is now called Powder for Windows,http://www.iucr.org/resources/other-directories/software/convert
Converte,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Converts fractional coordinates to cartesian coordinates and cartesian coordinates to fractional coordinates for all crystal systems. Calculates d values from SHELX hkl data file.,http://www.iucr.org/resources/other-directories/software/converte
CONVROT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Converts the rotation description from any molecular-replacement system to any other.,http://www.iucr.org/resources/other-directories/software/convrot
ConvX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,For converting between different X-ray powder diffraction file formats.,http://www.iucr.org/resources/other-directories/software/convx
CoreSearch,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To identify and delimitate consensus elements. AG BIODV: Software Development for Molecular Biology,http://www.iucr.org/resources/other-directories/software/coresearch
CORINA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Fast and powerful 3D structure generator for small and medium sized, typically drug-like molecules. Its robustness, comprehensiveness, speed and performance makes CORINA a perfect application to convert large chemical datasets or databases.",http://www.iucr.org/resources/other-directories/software/corina
COSET,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A new computer program which implements left coset decomposition algorithms to derive possible merohedral and pseudo-merohedral twin laws.,http://www.iucr.org/resources/other-directories/software/coset
CRISP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Processing of electron microscope images both from inorganic and from biological specimens. The functions avaliable include quasioptical filtering, correction for the CTF, crystallographic symmetry averaging, and others.",http://www.iucr.org/resources/other-directories/software/crisp
Crunch,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Direct methods method using Karle-Hauptmann matrices instead of triplet relation for solving difficult structures.,http://www.iucr.org/resources/other-directories/software/crunch
CRUSH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculation of rigid unit mode spectrum for framework crystal structures.,http://www.iucr.org/resources/other-directories/software/crush
CRYS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Powder Indexing Suite for DOS/Windows (linking/incorporating DICVOL, ITO and TREOR) is now available on the CCP14 site.",http://www.iucr.org/resources/other-directories/software/crys
CRYSCOMP-CRYSDRAW,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Set of two programs for crystallographic computing and drawing,http://www.iucr.org/resources/other-directories/software/cryscomp-crysdraw
CRYSCON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Conversion utility. Include simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; computation of bond lengths and angles; and transformation of (hkl) index data, such as diffraction data.",http://www.iucr.org/resources/other-directories/software/cryscon
CRYSFIRE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A Powder-indexing wizard in the form of a family of DOS scripts and programs for running indexing programs automatically. Provides links to a number of indexing programs. Replaces Crys2run,http://www.iucr.org/resources/other-directories/software/crysfire
Crystal Diffract,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To simulate x-ray and neutron powder diffraction patterns from CrystalMaker binary files - or directly from CrystalMaker via a menu command. Detailed measurement, indexing and manipulation of diffraction patterns is possible in real time, with extensive control over diffraction parameters.",http://www.iucr.org/resources/other-directories/software/crystal-diffract
Crystal Monitor,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Relational database application that captures and organizes all aspects of a crystlalization trial, from base chemicals through the collection and analysis of trial observations. Includes speech recognition for crystallization results input. Results are presented as pictographs, or can be captured as digital images via a camera interface.",http://www.iucr.org/resources/other-directories/software/crystal-monitor
Crystal Office,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Allows to interactively build crystals with 3-D graphics and space group position/symmetry tables: build a crystal from scratch, modify the atomic coordinates for crystals, replace the space group of a crystal with new groups, add symmetrical polyhedrons",http://www.iucr.org/resources/other-directories/software/crystal-office
Crystal Packing Visualization,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Crystal Packing Visualization,http://www.iucr.org/resources/other-directories/software/crystal-packing-visualization
CrystalDesigner,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Tool for building, studying and visualising all kinds of crystal structures.",http://www.iucr.org/resources/other-directories/software/crystaldesigner
Crystalff,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Alternative utility to ATOMS containing most of the features of this standard program for converting crystallographic data to FEFF input.,http://www.iucr.org/resources/other-directories/software/crystalff
Crystallographic Tool,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Symmetry Equivalent Positions Generator CGI-bin,http://www.iucr.org/resources/other-directories/software/crystallographic-tool
Crystallographic Toolbox,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collection of fundamental procedures for Computational Crystallography. Currently includes a unit cell toolbox, a space group toolbox (sgtbx) and an element toolbox for the handling of scattering factors and other element properties.",http://www.iucr.org/resources/other-directories/software/crystallographic-toolbox
Crystallographica Search-Match,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Search match program for use with the International Centre for Diffraction Data's PDF databases: search algorithm for multi-phase identification, search using raw data, peak data or a combination of the two, Boolean PDF card retrieval and display, interface to Crystallographica, peak search and background subtraction tools, powder pattern simulation.",http://www.iucr.org/resources/other-directories/software/crystallographica-search-match
CrystalPlan,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,CrystalPlan is  a highly efficient experiment-planning software developed to maximize the use of available beam time per sample per experiment.,http://www.iucr.org/resources/other-directories/software/crystalplan
CRYSTALS enhancements,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The modified restraint described here feeds information from the better defined atom to the more poorly defined atom with minimal feedback.,http://www.iucr.org/resources/other-directories/software/crystals-enhancements
CRYSTALVIEW,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Unit cell and stereoprojection drawing program by Tom H Kosel at University of Notre Dame.,http://www.iucr.org/resources/other-directories/software/crystalview
Crystana,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Liebau classification of silicates,ring statistics for tetrahedral networks, interactive graphical display",http://www.iucr.org/resources/other-directories/software/crystana
CrystFEL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A software suite for snapshot serial crystallography. CrystFEL is a young software project created for use in the very new and rapidly developing field of serial femtosecond crystallography, and so new features and improvements to the analysis pipeline are currently under active development.",http://www.iucr.org/resources/other-directories/software/crystfel
CSD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Crystal Structure Determination package (CSD) for crystal structure treatment using X-ray/synchrotron/neutron experimental data from either powder or single crystal. It exists in two versions: CSD-4 is PC based and menu driven software that runs under MS-DOS using color graphic output and WinCSD for Windows supports mouse, copy/paste, print, long file names, and much more. Both versions are distributed by STOE & Cie GmbH. For more information, please contact Dr Juri Grin (GRIN@cpfs.mpg.de)",http://www.iucr.org/resources/other-directories/software/csd
CSD2RES,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Reads a Cambridge Structural Database DAT file and extracts the structures as SHELX refcode.RES files(Non-interactive).,http://www.iucr.org/resources/other-directories/software/csd2res
Csdshl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A utility program for converting Cambridge Structural Database atom coordinate files to SHELX format.,http://www.iucr.org/resources/other-directories/software/csdshl
CSIR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser",http://www.iucr.org/resources/other-directories/software/csir
CTEAS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The coefficient of thermal expansion analysis suite (CTEAS) has been developed to calculate and visualize thermal expansion properties of crystalline materials in three dimensions. The software can be used to determine the independent terms of the second-rank thermal expansion tensor using hkl values, corresponding d<inf>hkl</inf> listings and lattice constants obtained from powder X-ray diffraction patterns collected at different temperatures. Using CTEAS, a researcher can also visualize the anisotropy of this essential material property in three dimensions. Available from Professor Waltraud M. Kriven (kriven@illinois.edu)",http://www.iucr.org/resources/other-directories/software/cteas
CUBINDEX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Applicable to cubic systems only (!). Many indexing programs for a general crystallographic system are freely available nowadays. Many of them do the indexation only. This program (at present only for cubic systems), does many useful additional tasks.",http://www.iucr.org/resources/other-directories/software/cubindex
CUFOUR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Many-beam dynamical calculation (Schu0062lin and Stadelmann, 1987) of CTEM and CBED contrast of some defects (dislocations, planar faults, interfaces) in cubic, tetragonal and hexagonal crystals.",http://www.iucr.org/resources/other-directories/software/cufour
CVIS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,: ICSD display software,http://www.iucr.org/resources/other-directories/software/cvis
DAJUST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"DAJUST is the generic name of a software package for powder diffraction formed by the core programs AJUST and SGAID. AJUST performs whole-pattern matching (cell-parameter refinement, profile fitting and intensity extraction), SGAID provides a list of the most probable space groups.",http://www.iucr.org/resources/other-directories/software/dajust
DASH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"User-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures.",http://www.iucr.org/resources/other-directories/software/dash
DATARED,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"For the data reduction. Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. See also dremablp. Exists as a GUI version named dataredwin.",http://www.iucr.org/resources/other-directories/software/datared
Datasqueeze,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"graphical interface for analyzing data from 2D x-ray detectors (image plate, CCD, wire). Facilities for pixel-by-pixel examination of the raw data, re-centering and calibrating the image, correcting for detector tilt relative to the incident beam, producing x-y plots of intensity versus Q (the momentum transfer), 2-theta, Qx, Qy, chi, as a Porod or Guinier plot, or along an arbitrary line across the image. 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. Not well suited for extracting intensities from many sharp Bragg peaks in a single-crystal diffraction type experiment",http://www.iucr.org/resources/other-directories/software/datasqueeze
DATCOR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Semi-empirical absorption correction (North algorithm). Input azimuthal data with psi angles. Many novel smoothing and data display routines. Program by JH Reibenspies at Texas A&M.,http://www.iucr.org/resources/other-directories/software/datcor
DATSEE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,companion program for the then,http://www.iucr.org/resources/other-directories/software/datsee
DBWatcher,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Sequence analysis batch software,http://www.iucr.org/resources/other-directories/software/DBWatcher
DBWS Tools,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphical interface for DBWS, program for Rietveld     refinements. Handles refinement jobs by compiling Input Control    Files (ICF's) for DBWS, importing the CIF files from ICSD, running    the program and showing the graphical results using the shareware    program DMPlot, which plots diffraction patterns.  For original programs see: http://www.ccp14.ac.uk/ccp/web-mirrors/dbws/downloads/young/download_dbws.html",http://www.iucr.org/resources/other-directories/software/dbws-tools
DDMP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Difference distance matrix plot.,http://www.iucr.org/resources/other-directories/software/ddmp
DEBVIN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld refinment with generalized coordinates subjected to geometrical constraints.,http://www.iucr.org/resources/other-directories/software/debvin
DEJAVU,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To recognize arrangements of secondary structure elements.,http://www.iucr.org/resources/other-directories/software/dejavu
DEMON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein program suite. Name short for density modification.,http://www.iucr.org/resources/other-directories/software/demon
DENZO,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"DENZO is the integration component of a set of programs, HKL, authored by Wladek Minor and Zbyszek Otwinowski.",http://www.iucr.org/resources/other-directories/software/denzo
DICVOL91,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,part of the CCP14 suite. Indexing program,http://www.iucr.org/resources/other-directories/software/dicvol91
DIFABS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PC version of the program by N.Walker with test files.,http://www.iucr.org/resources/other-directories/software/difabs
DIFFaX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Calculates diffraction patterns from crystals that contain coherent planar defects, such as twins and stacking faults. Computes the average wave function from each layer occured in a faulted crystal and the incoherent intensity contribution",http://www.iucr.org/resources/other-directories/software/diffax
DIFFRACplus TOPAS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphics based profile analysis program integrating various types of X-ray and neutron diffraction analyses by supporting all profile fit methods currently employed in powder diffractometry,http://www.iucr.org/resources/other-directories/software/diffracplus-topas
DIMS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,direct-method program for solving incommensurate modulated structures and composite structures. The result of this program can be automatically interpreted by the program MIMS to obtain a 4D-structure model ( 4D-modeling in VEC).,http://www.iucr.org/resources/other-directories/software/dims
DIRDIF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. Dirdif 99.2 enhancements over Dirdif 96 is that it is more powerful and can handle significant deviations from the correct cell contents.,http://www.iucr.org/resources/other-directories/software/dirdif
DISCUS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Modelling, Materials Science, Scattering, Teaching.Description: Diffuse Scattering and Defect-structure simulation. Simulates crystal structures and to calculate the corresponding Fourier transform.",http://www.iucr.org/resources/other-directories/software/discus
DLS-76,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of crystal structures by geometric refinement.,http://www.iucr.org/resources/other-directories/software/dls-76
DOCK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Docking of molecules.,http://www.iucr.org/resources/other-directories/software/dock
DOMAK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program to define domains in protein 3D structures.,http://www.iucr.org/resources/other-directories/software/domak
DPS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Complete package for data processing of crystallographic area detector data. Special features will be a transparent networking environment with a Web-based graphical user interface and parallized code for the most time consuming computational methods.,http://www.iucr.org/resources/other-directories/software/dps
DRAGON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"DRAGON is a protein modelling tool using Distance Geometry. DRAGON attempts to predict the tertiary structure of a smallDRAGON communicates with you through a simple command-line interface which is used to specify parameter values and input filenames. soluble protein, given its sequence, the secondary structure and possibly a set of interresidue distance restraints.",http://www.iucr.org/resources/other-directories/software/dragon
DRAWHCA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,HCA drawing directly through the Web from amino-acids sequences,http://www.iucr.org/resources/other-directories/software/drawhca
DREMABLP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Single crystal data reduction program. Corrects Lp, absorption and background. Applicable to any system. To single crystal spheres. Exists as a GUI version named dremablpwin.",http://www.iucr.org/resources/other-directories/software/dremablp
DRXWin,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphical and Analytical Tools for XRD Powder Patterns. Let you work with X-Ray diffraction files coming from several diffractometers (Siemens, Philips, Rigaku, Stoe, Seifert, etc.), and Rietveld programs like FullProf and RIET7.",http://www.iucr.org/resources/other-directories/software/drxwin
DS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4-circle Diffractometer Simulation,http://www.iucr.org/resources/other-directories/software/ds
dSNAP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,to help users automatically classify and visualise the results of database searches using the Cambridge Structural Database.,http://www.iucr.org/resources/other-directories/software/dsnap
dxtbx toolbox,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The dxtbx software package provides a consistent interface to both image data and experimental models, while supporting a completely generic user-extensible approach to reading the data files.",http://www.iucr.org/resources/other-directories/software/dxtbx-toolbox
EDIFF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A new user-friendly software suite for unit-cell determination of three-dimensional nanocrystals from randomly oriented electron diffraction patterns with unknown independent orientations. For access to the program, please contact JPA (abrahams@chem.leidenuniv.nl)",http://www.iucr.org/resources/other-directories/software/ediff
EDM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Set of programs intended to combine various aspects of image processing and manipulation of high resolution electron microscope images and diffraction patterns as well as direct methods. The intent is to make available to the general user a relatively simple user-interface mouse driven version of what has been to date research oriented code. Features include: * Crystallographic operations (e.g. symmetry averaging) on HREM images * Image processing options, including Wiener-filtering, masked/windowed Fourier Transforms and a Hanning Window Fourier Transform *Accurate cross-correlation based methods of measuring spot diffraction intensities and user-friendly symmetry averaging with or without Friedel symmetry * Accurate methods of extracting phases from HREM images * Includes Direct Methods code fs98 to solve structures, which can also be used with other types of data (e.g. surface x-ray diffraction)",http://www.iucr.org/resources/other-directories/software/edm
EDtool,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"package designed for analyses of SAED(selected area electron diffraction) data. Contains 6 binary programs (please check the readme file: Indexa and Indexr used to index the SAED( selscted area electron diffraction) data. Pangle and Vangle used to calculate angle between two planes or vectors in unit cell, Dhkl used to calculate the distance from the origin to any Miller plane.",http://www.iucr.org/resources/other-directories/software/edtool
Educational survey BCA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Teaching software survey from BCA,http://www.iucr.org/resources/other-directories/software/educational-survey-bca
ELD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,quantitative analysis of electron diffraction patterns,http://www.iucr.org/resources/other-directories/software/eld
ELDIST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Computer simulation of electron diffraction patterns and stereographic projections for single, twinned and two-phase crystals of any system. Contains 9 programs; 3 for electron diffraction and 6 for stereographic projections. Includes a program guide.",http://www.iucr.org/resources/other-directories/software/eldist
Electron Diffraction,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Simulation of lines, spots, ring patterns, stereograms, structure unit cell... Also allows crystallographic calculations, kinematical intensity... For documentation apply to the",http://www.iucr.org/resources/other-directories/software/electron-diffraction
eMap,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Package for calculations and 3D visualization in crystallography. Calculations of 3D or 2D electron density or electrostatic potential maps, theoretical structure factors for X-ray or electron crystallography with possibilities of editing the atom parameters, unit cell parameters and asymmetric unit; create images of a given section of calculated maps; perform a peak-search (atomic positions) within a calculated map; visualize calculated density maps in 3D...",http://www.iucr.org/resources/other-directories/software/emap
EMS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Package for electron diffraction analysis and HREM image simulation in material science.,http://www.iucr.org/resources/other-directories/software/ems
Entrez,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,From Genome to Structure.,http://www.iucr.org/resources/other-directories/software/entrez
Eosfit,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To do fitting and other EoS calculations. Works in an MS-DOS box as a command-line interpreter (you have to type in commands). Still under development, so not all of the intended facilities are working yet! EosFit5.2 handles P-V-T and just P-V data and fits Murnaghan, Birch-Murnaghan, natural strain and Vinet equations of state.",http://www.iucr.org/resources/other-directories/software/eosfit
EPCryst,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program developed for solving crystal structures from powder diffraction data using models generated by an equivalent position combination algorithm based on unit-cell content and space-group information. Both Windows and Linux versions of the EPCryst program are now available from the authors upon request (dixiaodeng@gmail.com or dengxiaodi@ssc.iphy.ac.cn).,http://www.iucr.org/resources/other-directories/software/epcryst
EPICS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Experimental Physics Industrial Control System. set of,http://www.iucr.org/resources/other-directories/software/epics
Equiv,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Provides information about the quality of single- crystal data collections and helps in the determination of the space group to which the crystal belongs. Provides more realistic estimates for standard deviations of structure factors (especially in the case of high symmetry systems). It can be also used to create lists of hkl indices, to be submitted to a diffractometer for data collections on set of particular reflections. Upgraded version (27/06/01) available for PC and Unix machines (Linux included).",http://www.iucr.org/resources/other-directories/software/equiv
ERACEL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"ERACEL refines cell parameters, zeropoint, wavelength from powder diffraction data. This is a locally modified version of an old software by Jean Laugier and Alain Filhol (1978). The package contains the executable for Win95, the FORTRAN source code, two manuals (one in French and one in English), and a test file. No symmetry restriction on possible cells.",http://www.iucr.org/resources/other-directories/software/eracel
Erlangen geological archive,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Geological software archive,http://www.iucr.org/resources/other-directories/software/erlangen-geological-archive
ESPOIR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to ""|Fobs|"" extracted by powder diffractometry. Version 2 available.",http://www.iucr.org/resources/other-directories/software/espoir
EXAFS 2001,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Traduction of the Macintosh program called ""EXAFS pour le Mac"", with some improvements (ie use of k scale for background removal).Able to extract EXAFS signal from raw data with several methods.",http://www.iucr.org/resources/other-directories/software/exafs-2001
Exafs pour le Mac,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Geological software archive,http://www.iucr.org/resources/other-directories/software/exafs-pour-le-mac
EXPGUI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphical user interface (GUI) editor for GSAS experiment (.EXP) files and shell which allows all the other GSAS programs to be executed with a GUI. EXPGUI is not a replacement for the GSAS program EXPEDT. EXPGUI can do at best 10% of what EXPEDT can do -- but that 10% covers most of the actions that I use frequently (and that I could code without a major effort).,http://www.iucr.org/resources/other-directories/software/expgui
EXPHER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software for experimental data treatment,http://www.iucr.org/resources/other-directories/software/expher
EXPO,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"EXTRA, a friendly program addressed to full pattern decomposition has been recently delivered. The integrated intensities provided by EXTRA for each reflexion are read by SIRPOW.92 , which applies direct methods for solving crystal structures.",http://www.iucr.org/resources/other-directories/software/expo
EXPO2013,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The heir of EXPO2009, EXPO2013 has been enriched by a variety of new algorithms and graphical tools aiming at strengthening the individual steps of the powder structure solution pathway.",http://www.iucr.org/resources/other-directories/software/expo2013
EXTRAC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To extract integrated intensities from powder. To run EXTRAC you need modules from XRS-82,http://www.iucr.org/resources/other-directories/software/extrac
FACELIFT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"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. The program was developed to provide the highest possible flexibility (refinement of crystal volume and face distances, rotation of the crystal with respect to the crystal axes, and tilting of individual faces). Now known as EUHEDRAL",http://www.iucr.org/resources/other-directories/software/facelift
FANTOM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes.,http://www.iucr.org/resources/other-directories/software/fantom
FAST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Compact general fast Fourier transform (FFT),http://www.iucr.org/resources/other-directories/software/fast
FASTA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,database search program,http://www.iucr.org/resources/other-directories/software/fasta
FFT archive,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,FFT packages in Fortran and C as well as explanations,http://www.iucr.org/resources/other-directories/software/fft-archive
FFTW,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,FFTW is a C subroutine library for performing the Discrete Fourier Transform (DFT) in one or more dimensions.,http://www.iucr.org/resources/other-directories/software/fftw
Fhkl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Computation of diffraction dat (structure factors,",http://www.iucr.org/resources/other-directories/software/fhkl
Fiasco,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Fiasco was a program for statistical analysis of sampled data. It interprets commands in the SPSS language and produces tabular output in ASCII or PostScript format. The name Fiasco stands for Fiasco Implements Accurate Statistical COmputations. However it is now called pspp,http://www.iucr.org/resources/other-directories/software/fiasco
FINDNCS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"FINDNCS is a program which automatically find out NCS operations from heavy atom sites, in order to help applying averaging technique in the MIR procedure. The program outputs the NCS operations (a rotation matrix and translation vector), RMS, polar angles and screw distance, matching sites and other useful information for users. Optinally, the program can also generate some files so that NCS operations can be displayed by the O program automatically.",http://www.iucr.org/resources/other-directories/software/findncs
FIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Decomposition of powder diffraction patterns and profile analysis of atomic distribution functions,http://www.iucr.org/resources/other-directories/software/fit
Fitting,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Decision Tree for Optimization Software. Library of software in various languages. For curve fitting and other uses.,http://www.iucr.org/resources/other-directories/software/fitting
Fityk,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,General-purpose data fitting program,http://www.iucr.org/resources/other-directories/software/fityk
Flex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular graphics program,http://www.iucr.org/resources/other-directories/software/flex
FOBSCOM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The program analyzes and characterizes the spatial distribution of unmeasured reflections. Program is available on request from the authors.,http://www.iucr.org/resources/other-directories/software/fobscom
FOCUS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"This is a program which draw the atoms, bonds and their density maps using one or more various format coordinate file. Either single or stereo pictures can be ploted. Both ""Ball and Spock"" and ""Space-filling"" styles can work in this program.",http://www.iucr.org/resources/other-directories/software/focus
FOUE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Extract/convert the information held in GSAS Fourier Map files. Can currently convert GSAS Fourier map files into ASCII, WinGX, Marching Cubes and Project XD Fourier map formats.",http://www.iucr.org/resources/other-directories/software/foue
FOX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Ab initi structure determination from powder diffraction. The crystal structure can be described as any combination of atoms, molecules or polyhedras, without a priori information about the connectivity of these 'building block'.",http://www.iucr.org/resources/other-directories/software/fox
Fragment Finder 2.0,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A web-based interactive computing server which can be used to retrieve structurally similar protein fragments from 25 and 90% nonredundant data sets.,http://www.iucr.org/resources/other-directories/software/fragment-finder-2.0
FULLPAT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Quantitative X-ray diffraction methodology that merges the advantages of existing full-pattern fitting methods with the traditional reference intensity ratio (RIR) method. Like the Rietveld quantitative analysis method, it uses complete diffraction patterns, including the background.",http://www.iucr.org/resources/other-directories/software/fullpat
FULLPROF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Peak fitting, see CCP14",http://www.iucr.org/resources/other-directories/software/fullprof
Gaussian94,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"integrated system of programs used in computational chemistry to carry out ab initio, Density Functional Theory and semi-empirical calculations.",http://www.iucr.org/resources/other-directories/software/gaussian94
GDE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Genetic Data Environment. An expandable GUI for multiple sequence analysis from the Gilbert Lab Bioinformatics Group,http://www.iucr.org/resources/other-directories/software/gde
GeneDoc,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Full Featured Multiple Sequence Alignment Editor and,http://www.iucr.org/resources/other-directories/software/genedoc
GENEFP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Full-profile fitting program for Cu-target X-ray powder patterns. Determines integrated intensities and search for proper fundamental parameters. When some parameters, such as the grain size, have large uncertainties, the genetic algorithm has an advantage over conventional least-squares methods in finding the global extremum.",http://www.iucr.org/resources/other-directories/software/genefp
GENFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"GENFIT is a new computer code featuring an advanced model-fitting capability to analyse small-angle X-ray and neutron scattering data of macromolecular systems. Batches of experimental curves can be simultaneously best fitted using common parameters issued from combinations of models and, if applicable, constrained by physical and/or phenomenological relations.",http://www.iucr.org/resources/other-directories/software/genfit
GenomeInspector,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Fast large scale correlation analysis of genetic structures,http://www.iucr.org/resources/other-directories/software/genomeinspector
GEST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Developed for the solution of molecular crystal structures from powder diffraction data. In this package, a genetic algorithm is used for global optimization to search for the structural model. For more efficient calculation time, a modified Bragg R factor is used as the evaluation function for the genetic algorithm. Applications of this program for structure determination of molecular crystals from powder diffraction data are demonstrated with known and previously unknown structures. A friendly graphical user interface (GUI) is used to generate the control file and run the program.",http://www.iucr.org/resources/other-directories/software/guest
GETAREA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Quick calculation of solvent accessible surface area or solvation energy,http://www.iucr.org/resources/other-directories/software/getarea
GETSPEC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Calculates the symmetry operators and special positions for any setting of any space group based on the Hall space group symbol (S.R.Hall (1981) Acta Cryst, A37, 517-525). The input may also be given as a Hermann-Mauguin symbol in the setting-specific form used by the Inorganic Crystal Structure Database. The output lists the special positions with their multiplicities, site symmetries and all equivalent coordinates. Wyckoff letters are not given as they cannot be assigned algorithmically.",http://www.iucr.org/resources/other-directories/software/getspec
Ghostview,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Postscript previewer,http://www.iucr.org/resources/other-directories/software/ghostview
Gl_render,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To render crystal structure illustrations in POV-Ray (3.0) from MolScript or BobScript,http://www.iucr.org/resources/other-directories/software/gl_render
GraphEnt,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Attempts to automate the procedure of calculating maximum entropy maps, with emphasis on the calculation of difference Patterson functions for macromolecular crystallographic problems, while providing a useful graphical output of the current stage of the calculation. Its ASCII-based scripting language is expected to make it portable to other (non-macromolecular) types of problems as well.",http://www.iucr.org/resources/other-directories/software/graphent
Graphics file formats,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,These pages contain specifications for various graphics file formats,http://www.iucr.org/resources/other-directories/software/graphic-files-formats
GRASP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular visualization and analysis program,http://www.iucr.org/resources/other-directories/software/grasp
GRINSP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Monte Carlo code for the prediction of inorganic structures built up from defined polyhedra. Limited to the P1 space group and to 3-, 4-, 5- and 6- vertices polyhedra connected by corner...",http://www.iucr.org/resources/other-directories/software/grinsp
GSAS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data. The GSAS package can be used with both single-crystal and powder diffraction data (Rietveld analysis), even both simultaneously. Neutron data can be either from single-wavelength (reactor-based) instruments, or for those a bit more masochistic, time-of-flight instrumentation.",http://www.iucr.org/resources/other-directories/software/gsas
GSAS-II,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"GSAS-II is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data.",http://www.iucr.org/resources/other-directories/software/gsas-ii
GSAS-Tools,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,a simple tool to build and extract GSAS raw files,http://www.iucr.org/resources/other-directories/software/gsas-tools
HARDPACK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Prediction of crystal structure of organic compounds from molecular structure only by minimization of potential energy,http://www.iucr.org/resources/other-directories/software/hardpack
Hartree-Fock-Dirac Application,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Scattering, Electron structure and X-ray scattering.Description: The program uses self-consistent field Hartree-Fock-Dirac method, the algorithm of which was developed by I. M. Band (Leningrad Institute of Nuclear Physics) and allows: 1) to calculate electron densities of the atoms with any electron configuration and their energy spectra 2) to visualize the electron densities calculated 3) to compute atomic scattering functions for X-rays;",http://www.iucr.org/resources/other-directories/software/hartree-fock-dirac-application
HBPLUS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Hydrogen Bond Calculator,http://www.iucr.org/resources/other-directories/software/hbplus
HEAVY,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Heavy atom search, refinement, and MIR/MAD phasing programs in an",http://www.iucr.org/resources/other-directories/software/heavy
HELIX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Fiber structure determination. Helpful for understanding the relationship between filament structure models and their diffraction patterns. Allows the construction of simple filament models. Calculates the filament diffraction pattern for visual inspection. Allows rapid qualitative testing of different possible models for the unknown structure.,http://www.iucr.org/resources/other-directories/software/helix
HKL2MAP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphical user-interface for macromolecular phasing. The current version connects several programs from the SHELX-suite to guide the user from analysing scaled diffraction data (SHELXC), via substructure solution (SHELXD) and phasing (SHELXE) to displaying an electron density map (Xfit). You need to have licenced versions of SHELXC/D/E and Xfit in the executable path of your computer.",http://www.iucr.org/resources/other-directories/software/hkl2map
HKL2POWDER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To convert your single crystal HKL data to a pseudo-powder pattern: a) to perform a powder style search-match phase identification on the data;b) to see how the single crystal data compares with a bulk powder diffraction scan;c) to use the derived powder data for indexing (due to a possible twinned cell);d) or as an indexing or general teaching exercise.,http://www.iucr.org/resources/other-directories/software/hkl2powder
HMMER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Hidden Markov model software. Structure analysis of DNA and,http://www.iucr.org/resources/other-directories/software/hmmer
IceX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Menu-driven program to operate a two-circle diffractometer from a PC using parallel port for stepper motor driving and serial port for counter communication. The commands allow the user to control the diffractometer and collect the data. The program is supported by a data analysis program, IcePLOT which is especially written for the analysis of arm-zero measurements during a line-up.",http://www.iucr.org/resources/other-directories/software/icex
IGOR Pro,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Reduction and analysis of small-angle neutron scattering (SANS) and ultra-small-angle neutron scattering (USANS) data with graphical interface.,http://www.iucr.org/resources/other-directories/software/igor-pro
IL MILIONE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Suite of computer programs devoted to protein crystal structure determination by X-ray crystallography: (a) Ab initio phasing, via Patterson or direct methods. (b) Single or multiple isomorphous replacement, single- or multiple-wavelength anomalous diffraction, and single or multiple isomorphous replacement with anomalous scattering techniques. c) Molecular replacement.",http://www.iucr.org/resources/other-directories/software/il-milione
ILL Diffraction group,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"software distribution: Lazy, xplored, mountmo, xtal-3d, etc..",http://www.iucr.org/resources/other-directories/software/ill-diffraction-group
Image Processing resources Foothill College USA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,This list of imaging processing resources is maintained by the,http://www.iucr.org/resources/other-directories/software/defunct/image-processing-resources-foothill-college-usa
ImgLab,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,* 2D and 3D image processing optimized for SGI workstations * graphical network editor allows to solve complex image processing tasks by networks of simple operators * 2D image display with image and pixel information and animation for image sequences * 3D volume renderer with hardware acceleration (especially on systems with texture memory) * image data is processed on demand only * processing of tiled images to reduce memory requirements * parallel processing of image tiles on multi processor systems * online extensible with operators and file formats using shared libraries,http://www.iucr.org/resources/other-directories/software/imglab
IndED,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Tool for indexing the electron diffraction patters. For given lattice parameters, it calculates the most possible set of all symmetrically equivalent zones. It consists of two sub programs. IndEDr: For known lattice and unknown hkl, it calculates the possible zones using the ratio and the angle between the reciprocal points. IndEDhkl: For known lattice and pair of hkl types, it calculates all possible type of zones and angles which could readyly be transferred on the stereographic (Wulff) net.",http://www.iucr.org/resources/other-directories/software/inded
INDEXINP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Automatic generation of indexing input files, see CCP14",http://www.iucr.org/resources/other-directories/software/indexinp
INSTAT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A computer program for ideal and non-ideal probability density functions of the magnitude of the normalized structure factor.,http://www.iucr.org/resources/other-directories/software/instat
Institute_Pasteur_database,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Institute Pasteur database for software and URLs of interest,http://www.iucr.org/resources/other-directories/software/institute_pasteur_database
Interactive Crystallography,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Allows the user to choose from from among the 32 crystallographic point groups, enter the values of the relevant elastic constants, and view the resulting Young's Modulus representation surface. In order to use this package, you must have access to Xmaple and support for HTML forms",http://www.iucr.org/resources/other-directories/software/interactive-crystallography
Interprobe,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software for the handling of chemical structures,http://www.iucr.org/resources/other-directories/software/interprobe
INTLDM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Stand alone version of LAUEGEN to carry out the stages of processing Laue diffraction spots up to and including the integration of spot intensities.,http://www.iucr.org/resources/other-directories/software/intldm
ISIS/Draw,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Chemical structure drawing program.,http://www.iucr.org/resources/other-directories/software/isisdraw
ISOTROPY,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The ISOTROPY software suite is a collection of software tools which applies group theoretical methods to the analysis of phase transitions in crystalline solids.  It includes ISOTROPY, ISODISTORT, ISOCIF, FINDSYM, INVARIANTS, and other programs, as well as extensive tables of superspace groups, magnetic space groups and irreducible representations.",http://www.iucr.org/resources/other-directories/software/isotropy
ITO,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Indexing, see CCP14",http://www.iucr.org/resources/other-directories/software/ito
IUMSC Java graphics,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Java graphic demonstration for crystallography from IUMSC,http://www.iucr.org/resources/other-directories/software/iumsc-java-graphics
IVTON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculates geometrical parameters of crystal structures.,http://www.iucr.org/resources/other-directories/software/ivton
Jalview,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multiple alignment editor,http://www.iucr.org/resources/other-directories/software/jalview
Jana2000,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Crystallographic computing system for standard, modulated and composite structures.",http://www.iucr.org/resources/other-directories/software/jana2000
Jap3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rendering electron density data into three-dimensional isosurfaces. Electron density data have to be provided in a simple ASCII format or in binary format.,http://www.iucr.org/resources/other-directories/software/jap3d
Jcrystal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"a computer program for creating, editing, displaying and deploying crystal shapes.",http://www.iucr.org/resources/other-directories/software/jcrystal
JECP/ED,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of selected-area and precession electron diffraction patterns,http://www.iucr.org/resources/other-directories/software/jecped
J-ICE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A new interface for Jmol has been developed, called J-ICE, for handling and visualizing crystallographic and electronic properties entirely via a web server, i.e. without the burden of installing complex packages. J-ICE can also be employed as an import/export tool, to transform universal CIF or Protein Data Bank structure files (from experiment or previous calculations) into an input format compatible with programs such as CRYSTAL09, CASTEP, QUANTUM ESPRESSO and VASP.",http://www.iucr.org/resources/other-directories/software/j-ice
Jitax77,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Conversion of CCD frame data from TIFF format to Photonic Science FLF format.,http://www.iucr.org/resources/other-directories/software/jitax77
JoinMap,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software package for the construction of genetic,http://www.iucr.org/resources/other-directories/software/joinmap
JSV,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Version 1.07. Structure Viewer. Accepts input data for asymmetric unit cell, full unit cell or cartesian coordinates for all spacegroup symmetries. Measuring distances and angles, periodic table for radius and atom color settings. Output PostSript, VRML, GIF JPG. Includes also X-ray intensity calculations and a special reciprocal space viewer for viewing 3D/2D diffraction patterns. Real time rotations are possible for 3D mode, precession mode and Laue mode. Furthermore it includes an improved version of STEREOGRAM software. The Wulff net may be zoomed and dragged. Besides poles (hkl) it can plot zone axes [uvw] and produce PostScript output. Needs the java interpreter JDK1.2 (http://www.javasoft.com) to run it.",http://www.iucr.org/resources/other-directories/software/jsv
K_Space Navigator,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,K_Space Navigator,http://www.iucr.org/resources/other-directories/software/k_space-navigator
KCrystal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Linux `live-CD' (a Linux system running from a bootable CD) that contains a collection of the main software (free distribution) used in the Rietveld method.,http://www.iucr.org/resources/other-directories/software/kcrystal
Khoros,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Image processing and visualization system. Build your own application using a flexible User Configuration Preferences, streaming Data Services and Operators, visual Workspace Compilers, installation, Packaging, and Build System. User Friendly Code Generation Paradigm. Online Manuals and Automated Migration.",http://www.iucr.org/resources/other-directories/software/khoros
Kintecus,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To model the reactions of chemical, biological, nuclear and atmospheric processes using two input spreadsheet files: a reaction spreadsheet and a species description spreadsheet. Has been designed with ease of use in mind. In the new version ability to run Chemkin/Senkin models without programming or compiling. Support for Excel and Lotus spreadsheet programs. Other chemistry programs available.",http://www.iucr.org/resources/other-directories/software/kintecus
Koalariet,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld program.Modeling of peaks using the approach described by Coehlo and Cheary.,http://www.iucr.org/resources/other-directories/software/koalariet
KOQUA2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program for simulating divergent-beam diffraction pattern for crystals and quasicrystals.,http://www.iucr.org/resources/other-directories/software/koqua2
Kriber,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Interactive program to calculate distances and angles, generate input files for the program DLS-76 and for the program LOADAT of the X-Ray Rietveld System XRS-82, and calculate coordination sequences and loop configurations.",http://www.iucr.org/resources/other-directories/software/kriber
KUPLOT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Interactive plotting program controlled by a command language. KUPLOT is part of the diffuse scattering simulation package DISCUS, however it can be used totally independent of the DISCUS software.",http://www.iucr.org/resources/other-directories/software/kuplot
LaboTex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Analysis of crystallographic textures. Calculations and graphic analysis of Orientation Distribution Function (ODF), Pole Figures (PFs) and Inverse Pole Figures (IPFs). Correction of figures on account of their defocussing and background, as well as preliminary normalization. Possibility of symmetrization and analysis of poles figures.",http://www.iucr.org/resources/other-directories/software/labotex
LAC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Java Applet for Linear Absorbtion Coefficient calculation.,http://www.iucr.org/resources/other-directories/software/lac
LACE 3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3D space Solid and Macromolecular Modeler,http://www.iucr.org/resources/other-directories/software/lace-3d
LAPOD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Cell parameter refinement, see CCP14",http://www.iucr.org/resources/other-directories/software/lapod
LAPODS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Upgraded version of LAPOD for refinment of lattice parameters.,http://www.iucr.org/resources/other-directories/software/lapods
LASE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,EXAFS analysis of bioorganic compounds.,http://www.iucr.org/resources/other-directories/software/lase
Lasergene,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Suite for sequencing, primer design, sequence alignment,",http://www.iucr.org/resources/other-directories/software/lasergene
LASSAP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"LASSAP stands for LArge Scale Sequence compArison Package. LASSAP is an extensible, high performance , parallel sequence comparison software. It currently implements all major sequence comparison algorithms (Fasta, Blast, Smith/Waterman), and others string matching and pattern matching algorithms.",http://www.iucr.org/resources/other-directories/software/lassap
LatticeViewer,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Allows a user to view and rotate a structure of atoms (including their interatomic bonds) on a web browser. A simple data file contains the xyz positions of the atoms, the relative atom sizes, the colours to be used for each atom, the connectivity of the atoms, and the corners of a unit cell box (is desired).",http://www.iucr.org/resources/other-directories/software/latticeviewer
LaueCell,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Indexing of (macromolecular) Laue X-ray diffraction patterns, where the unit cell does not have to be known a priori .",http://www.iucr.org/resources/other-directories/software/lauecell
LAUEGEN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,X-Window program which carries out the stages of processing Laue diffraction data up to and including the integration of spot intensities. See also INTLDM for the standalone program.,http://www.iucr.org/resources/other-directories/software/lauegen
LaueX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation and indexation of Laue diagrams.,http://www.iucr.org/resources/other-directories/software/lauex
LAYER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Reciprocal lattice plotting programs for diffractometer data,http://www.iucr.org/resources/other-directories/software/layer
Lazy,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,X-ray and neutron powder,http://www.iucr.org/resources/other-directories/software/lazy
LAZY PULVERIX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of x-ray and neutron powder diffraction patterns. The program originally written for a main-frame computer was adapted for a PC by R.Gladyshevskii. 1994 PC version.,http://www.iucr.org/resources/other-directories/software/lazy-pulverix
LCELLS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"An efficient search engine for laboratory unit cells. The identification of previously encountered unit cells can save considerable amounts of diffractometer time by preventing the inadvertent and unwanted recollection of data sets on known compounds or phases. While published unit cells are searchable via the Cambridge Structural Database (Allen & Kennard, 1993 [PKWARE (1993). PKZIP archiver version 2.04. PKWARE Inc., Brown Deer, Wisconsin, USA.]) or the Inorganic Crystal Structure Database (Belsky et al., 2002 [Belsky, A., Hellenbrandt, M., Karen, V. L. & Luksch P. (2002). <i>Acta Cryst</i>. B<b>58</b>, 364-369.]), large numbers of unpublished local cells can pose a problem. The ability to create, update and search a database of such cells can therefore increase efficiency in the structure determination laboratory.",http://www.iucr.org/resources/other-directories/software/lcells
Linkage and Mapping,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Mirror software at EBI (EMBL Outstation, Hinxton)",http://www.iucr.org/resources/other-directories/software/linkage-and-mapping
Linux4Chemistry,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Directory of available software for chemistry for Linux platforms. Contains a number of software for crystallography,http://www.iucr.org/resources/other-directories/software/linux4chemistry
LOCSCL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program to statistically optimize local scaling of single-isomorphous-replacement and single-wavelength anomalous scattering data,http://www.iucr.org/resources/other-directories/software/locscl
LookPDF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"provides a search on Powder Data File (PDF) database, supplied by International Centre for Diffraction Data (ICDD). Both PDF-1 and PDF-2 database formats are supported.",http://www.iucr.org/resources/other-directories/software/lookpdf
MacMolecule,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular graphics program used for displaying,http://www.iucr.org/resources/other-directories/software/macmolecule
MacPDF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Search/Retrieval program for accessing the ICDD's PDF-2 Powder Diffraction database. MacPDF incorporated general Boolean Search, stick graph display and an interactive graphical phase identification facility. From Helios Software, Box 630 Norwich VT 05055 USA, phone +1-603-643-6009, fax +1-603-643-5337.",http://www.iucr.org/resources/other-directories/software/macpdf
MacroModel,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Integrated software for Modeling Organic and,http://www.iucr.org/resources/other-directories/software/coiled-coils-macromodel
MacStripe,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Analysis pf protein sequences for alpha-helical coiled coils,http://www.iucr.org/resources/other-directories/software/macstripe
MAIN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,http://www.iucr.org/resources/other-directories/software/main
MAINDEX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Manual indexation for area-detector crystallographic data.,http://www.iucr.org/resources/other-directories/software/maindex
MapQTL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Mapping of quantitative trait loci (QTLs).,http://www.iucr.org/resources/other-directories/software/mapqtl
MAPS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Multiple Alignment of Protein Structures for comparisons of multiple protein structures. Can automatically superimpose the 3d models, detect which residues are structural equivalent and provide the residue-to-residue alignment, calculates a score of structure diversity, which can be used to build a phylogenetic tree.",http://www.iucr.org/resources/other-directories/software/maps
MarchingCubes,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Generation of ""3D"" like Fourier electron density contour maps, for small molecule crystallography and powder diffraction",http://www.iucr.org/resources/other-directories/software/marchingcubes
MarqX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Modelling of powder diffraction data. Full documentation in line. Please note download to paolo.scardi@ing.unitn.it,http://www.iucr.org/resources/other-directories/software/marqx
Match,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Phase identification from X-ray powder diffraction data. Compares the user's diffraction pattern to the patterns stored in the ICDD PDF database.,http://www.iucr.org/resources/other-directories/software/match2
MatInspector,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Detection of consensus matches in DNA sequences,http://www.iucr.org/resources/other-directories/software/matinspector
MCE 2005,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"group of experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well.",http://www.iucr.org/resources/other-directories/software/mce-2005
McMaille,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Indexing powder patterns by Monte Carlo and grid search.. The 2-theta peak positions extracted from a peak hunting program are used together with the intensities in order to build a pseudo powder pattern to which are compared patterns calculated from the cell parameters proposed by a Monte Carlo or by a grid systematic search process.,http://www.iucr.org/resources/other-directories/software/mcmaille
McStas,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Ongoing project to create a general tool for simulating neutron scattering instruments. The project is conducted at Ris 006e00610074ional laboratory as part of the RTD project.,http://www.iucr.org/resources/other-directories/software/mcstas
MDBNCH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A single run of MDBNCH performs seven independent molecular dynamics calculations, using systems of different sizes and/or using different codes. The purpose of doing this is to sample a variety of different running conditions. MDBNCH results provide information about the speed of machines in classical molecular dynamics calculations using short-range potentials and neighbor lists. More generally, they may give you a feeling about the behavior of systems on codes which are relatively small, but tend to access memory in a quite irregular way, probably causing many cache misses on recent RISC architectures.",http://www.iucr.org/resources/other-directories/software/mdbnch
MDComm,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Set of communications routines and programs which exchanges simulation data and interactive forces between NAMD and VMD.,http://www.iucr.org/resources/other-directories/software/mdcomm
MetLigDB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,MetLigDB is a publicly accessible web-based database through which the interactions between a variety of chelating groups and various central metal ions in the active site of metalloproteins can be explored in detail,http://www.iucr.org/resources/other-directories/software/metligdb
Microcomputer cristallography,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Crystallographic Programs for Microcomputers,http://www.iucr.org/resources/other-directories/software/microcomputer-cristallography
MicroED,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Electron diffraction of extremely small three-dimensional crystals (MicroED) allows for structure determination from crystals orders of magnitude smaller than those used for X-ray crystallography. The MicroED suite was developed to accomplish the tasks of unit-cell determination, indexing, background subtraction, intensity measurement and merging, resulting in data that can be carried forward to molecular replacement and structure determination.",http://www.iucr.org/resources/other-directories/software/microed
MIMS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Determination of structural parameters of incommensurate one-dimensionally modulated structures by an automatic search routine on four-dimensional Fourier maps.,http://www.iucr.org/resources/other-directories/software/mims
MINCRYST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Information-calculating system on crystal structure data of minerals. Includes structure Database for Minerals and formation of the Calculated Powder X-ray Diffraction Standards (CPDS) Subbase and X-ray powder diffraction analytical techniques and crystal chemical analysis. Exists as stand-alone package or Internet access (see bibliography).,http://www.iucr.org/resources/other-directories/software/mincryst
MMCIF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Macromolecular Crystallographic Information File,http://www.iucr.org/resources/other-directories/software/mmcif
mmLib,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Python Macromolecular Library for the analysis and manipulation of macromolecular structural models,http://www.iucr.org/resources/other-directories/software/mmlib
MMTK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program library for molecular modelling applications. Its aim is to provide researchers, especially those working on the development of new modelling methods, with a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular modelling.",http://www.iucr.org/resources/other-directories/software/mmtk
Modeller,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Homology or comparative modeling of protein three-dimensional structures. The user provides an alignment of a sequence to be modeled and MODELLER automatically calculates a model containing all non-hydrogen atoms. Implements comparative protein structure modeling by satisfaction of spatial restraints and can perform many additional tasks, including de novo modeling of oligopeptides, optimization of various models of protein structure with respect to a flexibly defined objective function, multiple alignment of protein sequences and/or structures, clustering, searching of sequence databases, comparison of protein structures, etc.",http://www.iucr.org/resources/other-directories/software/modeller
MODPLT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Yamamoto's software for modulated structures,http://www.iucr.org/resources/other-directories/software/modplt
Modulated Structures software,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Problems and Solutions. Software for Incommensurate/Modulated Structures,http://www.iucr.org/resources/other-directories/software/modulated-structures-software
MOE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular modelling from sequence analysis and alignment, multiple-structure alignment and superposition, remote homologue identification to 3D model building",http://www.iucr.org/resources/other-directories/software/moe
MOIL-View,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecular modelling from sequence analysis and alignment, multiple-structure alignment and superposition, remote homologue identification to 3D model building",http://www.iucr.org/resources/other-directories/software/moil-view
Molecular graphics packages,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,List of available software,http://www.iucr.org/resources/other-directories/software/molecular-graphics-packages
Molecular Mass calculator,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,With this program the mass of any molecule is easily calculated.,http://www.iucr.org/resources/other-directories/software/molecular-mass-calculator
Molecular Studio,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,from VisChem,http://www.iucr.org/resources/other-directories/software/molecular-studio
Molecular Surface,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular surfaces according to Conelly algorithm.,http://www.iucr.org/resources/other-directories/software/molecular-surface
MOLGEN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Automatic structure elucidation in chemistry:,http://www.iucr.org/resources/other-directories/software/molgen
MOLMOL,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Display and analysis of macromolecular structures,http://www.iucr.org/resources/other-directories/software/molmol
Molphy,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Biology software mostly for Windows NT and DEC Alpha,http://www.iucr.org/resources/other-directories/software/molphy
MOLPLOT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Powder programs of all sorts. Profile handling package,http://www.iucr.org/resources/other-directories/software/molplot
MolScat,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,MolScat is an application that computes small-angle scattering intensities from user-provided three-dimensional models. The program can fit the theoretical scattering intensities to experimental X-ray scattering data.,http://www.iucr.org/resources/other-directories/software/molscat
MolScript,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Version 2.0. MolScript is a program for creating schematic or detailed molecular graphics images from molecular 3D coordinates, usually, but not exclusively, protein structures.",http://www.iucr.org/resources/other-directories/software/molscript
Molsee,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A Tcl/Tk-based program to control Rasmol,http://www.iucr.org/resources/other-directories/software/molsee
MolView,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Reads PDB, O plot files. Outputs QuickTime Movies, PICT (object oriented), DXF, and 3DMF files. Makes CPK, Ball&amp;stick, Line, and ribbon drawings. The user can easily customize the diagram using a wide variety of colors and other display options on the whole or subsets of the molecule.Several examination tools are available:interactive Ramachandran, Edmunson wheel, hydropathy, distance, and B value graphs. The user can measure distances, find neighbors, display H bonds, Color by B values, Display by residue type, and a wide variety of other display options. This version also allows the user to display two different molecules and perform 3D least square alignments. The interface is entirely graphically oriented so the user does not have to memorize any line commands. The new 3D rendering output file (3DMF) supports the ribbon, ball&amp;stick, stick, and CPK objects and can be read by 'MolView Lite' also found at this site. Cross-eye and wall-eye stereo is also supported. 'MOL' objects can be read in from 'O' plot files (e.g. electron density) or created in MolView and written out to separate files that can be read in at a later date. This allows 'lessons' to be created without using scripts. Emphasis is on the object-oriented, high resolution, 32bit color output rather than rotation speed.",http://www.iucr.org/resources/other-directories/software/molview
MOSFLM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Integration of single crystal diffraction data from area detectors. Assumes that the experiment was conducted using the Arndt-Wonacott oscillation method, and also that monochromatic radiation was used.",http://www.iucr.org/resources/other-directories/software/mosflm
MossA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The program provides a straightforward approach to the fitting of <sup>57</sup>Fe conventional and synchrotron energy-domain Mössbauer spectra.,http://www.iucr.org/resources/other-directories/software/mossa
MPREP5,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,profil decomposition (part of CCP14),http://www.iucr.org/resources/other-directories/software/mprep5
MProbe,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software tool for analyzing nonlinear,http://www.iucr.org/resources/other-directories/software/mprobe
MPROFIL5,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,profil decomposition (part of CCP14),http://www.iucr.org/resources/other-directories/software/mprofil5
MSG,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Web-based application to generate interactive, customizable views of molecular structures that can be displayed in a standard Web browser.",http://www.iucr.org/resources/other-directories/software/msg
MSPcrunch,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tools for improving database searching with Blast. First use,http://www.iucr.org/resources/other-directories/software/mspcrunch
MulBlast,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"MulBlast is small tool for rewriting of BLAST output file as multiple alignment file in MSF format. Easily compiled as an ANSI C program using either cc, gcc or c89 with any optimizer (O, O2, O3). The program is already compiled for HP-UX and IRIX running device and an exemple (luci_renre) is also provided.",http://www.iucr.org/resources/other-directories/software/mulblast
MULTAN88,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Structure resolution. Version from Molecular Structure Corporation,http://www.iucr.org/resources/other-directories/software/multan88
MultiSimplex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"MultiSimplex is a software for sequential experimental design and optimization, based on the simplex algorithms and fuzzy set membership functions. MultiSimplex is used to optimize scientific instruments in analytical chemistry and related disciplines . Succesful applications both in research and production. Description, manual and demo versions are available at the web site. Academic discount.",http://www.iucr.org/resources/other-directories/software/multisimplex
MuPad,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A parallel and general purpose computer algebra system,http://www.iucr.org/resources/other-directories/software/mupad
NAB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Manipulation language for modelling of nucleic acids.,http://www.iucr.org/resources/other-directories/software/nab
NACL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in NaCl type structures.",http://www.iucr.org/resources/other-directories/software/nalc
NAG,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Numerical software libraries,http://www.iucr.org/resources/other-directories/software/nag
NAMD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Parallel, object-oriented molecular dynamics program designed for high performance molecular dynamics simulations of large biomolecular systems.",http://www.iucr.org/resources/other-directories/software/namd
NAOMI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,for use in studying three-dimensional protein structures,http://www.iucr.org/resources/other-directories/software/naomi
NBS*QUANT85,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Quantitative analysis (part of CCP14),http://www.iucr.org/resources/other-directories/software/nbs*quant85
NCEMSS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"HRTEM images based on the multislice approximation. The program is quite flexible and supports input of structures, viewing of unit cells, calculation of images and diffraction patterns, various layout options.",http://www.iucr.org/resources/other-directories/software/ncemss
NCImilano,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09, CRYSTAL) computational platforms.",http://www.iucr.org/resources/other-directories/software/ncimilano
nCNS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"nCNS is a patch for CNSsolve V1.1, combining for the first time, global X-ray crystallography, neutron crystallography and energy refinement with cross-validated maximum likelihood refinement. nCNS can therefore be used in an interoperable way for X-ray, neutron or joint X-ray/neutron analyses of biological macromolecules.",http://www.iucr.org/resources/other-directories/software/ncns
Netlib,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collection of mathematical software, papers, and",http://www.iucr.org/resources/other-directories/software/netlib
NetSci,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Network Science software listings,http://www.iucr.org/resources/other-directories/software/netsci
NEUTRON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"calculates systematic absences in inelastic neutron scattering spectra, due to the phonon symetry.",http://www.iucr.org/resources/other-directories/software/neutron
Neutron Scattering Software,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Neutron Scattering Software,http://www.iucr.org/resources/other-directories/software/neutron-scattering-software
NeXus,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,API which works with the NeXus Data Definition Language. Nexus is a portable data exchange format for neutron and X--ray scattering.,http://www.iucr.org/resources/other-directories/software/nexus
NMRFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of short-range Al/Si order in framework,http://www.iucr.org/resources/other-directories/software/nmrfit
NOC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"For protein structure model-building, visualization, validation and analysis ... Auto-fit residues' side-chain against density data (experimental function) - Solid surface creating and electrostatic potential, hydrophobic force coloring - Hardware stereo view supported - Side by side stereo view",http://www.iucr.org/resources/other-directories/software/noc
NOCHAOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program for fast building of distance-constrained starting configuration files for RMCA modelling.,http://www.iucr.org/resources/other-directories/software/nochaos
NOPT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for optical-activity calculations.,http://www.iucr.org/resources/other-directories/software/nopt
Nuages,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Reconstructing the 3D surface of an object of which only cross-sections are available.,http://www.iucr.org/resources/other-directories/software/nuages
Nucleic acid,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Nucleic acid sequence interpretation,http://www.iucr.org/resources/other-directories/software/nucleic-acid2
NUCPLOT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,NUCPLOT is a program which generates schematic diagrams of protein-nucleic acid interactions. The program automatically identifies these interactions from the 3D atomic coordinates of the complex from a PDB file and generate a plot that shows them in a clear and simple manner.,http://www.iucr.org/resources/other-directories/software/nucplot
O,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein crystallographic modelling program,http://www.iucr.org/resources/other-directories/software/o
OASIS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Breaks the phase ambiguity in one-wavelength anomalous scattering (OAS) or single isomorphous replacement (SIR) (substitution) protein data. The phase problem is reduced to a sign problem once the anomalous-scatterer or the replacing-heavy-atom sites are located. Applies a direct method procedure to break the phase ambiguity intrinsic to OAS or SIR data.,http://www.iucr.org/resources/other-directories/software/oasis
Olex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Visualisation and topological analysis of the extended structures. The user can also measure bond lengths, interatomic distances, angles between bonds and planes; create centroids and more.",http://www.iucr.org/resources/other-directories/software/olex
Orientation Library,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collection of routines for rotation/orientation calculations. (i) Description of orientations via Euler angles, rotation matrix, quaternions... (ii) Generation of orientations. (iii) Calculation with orientations: change in frame, symmetry, disorientations, orientation averaging.",http://www.iucr.org/resources/other-directories/software/orientation-library
ORNL-SAS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Calculates solution small-angle X-ray and neutron scattering intensity profiles from a wide variety of structures, including atomic-resolution models of proteins and protein complexes, low-resolution models defined in any manner, or combinations of both.",http://www.iucr.org/resources/other-directories/software/ornl-sas
ORTEX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and 0RENDER have 0been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.",http://www.iucr.org/resources/other-directories/software/ortex
ORTHON,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Transforms any non-orthonormal cell data and atomic coordinates to orthonormal data.,http://www.iucr.org/resources/other-directories/software/orthon
Oucy,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Visualisation of crystalline structures with a simple and easy to use navigation system. Features all of the most important crystalline structures such as Body-Centered Cubic, Face-Centered Cubic and others.",http://www.iucr.org/resources/other-directories/software/oucy
Ovione,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Vector-search rotation-function program intended for macromolecular crystal-structure determination by the molecular-replacement method.,http://www.iucr.org/resources/other-directories/software/ovione
Oxford Protein,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Programmes - Information,http://www.iucr.org/resources/other-directories/software/oxford-protein
PARST96,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Fortran program for the calculation of a variety of structural parameters from atomic coordinates, from X-ray, neutron, theoretical calculations etc.",http://www.iucr.org/resources/other-directories/software/parst96
PARVATI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Validation/analysis tool for macromolecular structure refinements which include anisotropic displacement parameters (ADPs). Normally this means proteins refined at atomic or near-atomic resolution, using programs such as SHELX, REFMAC or RESTRAIN.",http://www.iucr.org/resources/other-directories/software/parvati
PASCal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PASCal (principal axis strain calculator) is designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and variable-pressure lattice parameter data.,http://www.iucr.org/resources/other-directories/software/pascal
PATE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Extracts powder pattern information from GSAS files and outputs the observed, calculated, difference plots and reflection positions in a form that can be used by graphing software. It can handle multiple histograms (including time-of-flight) and multiple phases.",http://www.iucr.org/resources/other-directories/software/pate
PATGEN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,An automatic program to generate theoretical Patterson peaks and to compare them with experimental peaks,http://www.iucr.org/resources/other-directories/software/patgen
PATSEE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Structure solution program. Location of a fragment of known geometry by integrated Patterson, packing, and direct methods",http://www.iucr.org/resources/other-directories/software/patsee
PATTERN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"This is a program to plot a diffraction pattern from a dataset (any ascii format reflection file) on laserprinter, Silicon Graphics or ESV window by generating a postscript file. The picture is in a style of precession film.",http://www.iucr.org/resources/other-directories/software/pattern
PCMolecule,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Molecular graphics program used for displaying,http://www.iucr.org/resources/other-directories/software/pcmolecule
PDB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program PDB is free software for the Macintosh for analysis of 3D,http://www.iucr.org/resources/other-directories/software/pdb
PDB-2-PB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A curated online protein block sequence database. PDB-2-PB version 1.0 has the curated protein block sequences for 103 252 PDB chain entries (93 547 X-ray, 7033 NMR and 2672 other experimental chain entries).",http://www.iucr.org/resources/other-directories/software/pdb-2-pb
PDB2VRML,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PDB to VRML converter for 3D examination of,http://www.iucr.org/resources/other-directories/software/pdb2vrml
Pdb-lib.pl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Perl library for reading and writing PDB format coordinate files. The PdbRead subroutine is hacked/translated from the CCP4 fortran library PDBREAD (in RWBROOK.F). It's useful for writing perl jiffies. For further information contact Charlie Bond,http://www.iucr.org/resources/other-directories/software/pdb-lib.pl
PDBTool,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PDB to VRML converter for 3D examination of,http://www.iucr.org/resources/other-directories/software/pdbtool
PDFFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Full profile structural refinement of the atomic pair distribution function (PDF). Allows the refinement of multiple data sets and/or structural phases. Provides a complimentary tool to traditional Rietveld by probing the local rather than long range structure of a material.,http://www.iucr.org/resources/other-directories/software/pdffit
PDFgetN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Data analysis package used to generate pair distributions functions (PDF's) using neutron powder diffraction data collected at neutron spallation sources,http://www.iucr.org/resources/other-directories/software/pdfgetn
PDFgetX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Computation of the pair distribution function (PDF) from X-ray powder diffraction data. Gives the total scattering structure function, S(Q), from the X-ray powder diffraction data by applying corrections for experimental effects such as multiple scattering, absorption, polarization effects and Compton scattering.",http://www.iucr.org/resources/other-directories/software/pdfgetx
PDFgetX3,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A new software application for converting X-ray powder diffraction data to an atomic pair distribution function (PDF). In comparison to the preceding programs, PDFgetX3 requires fewer inputs and less user experience and it can be readily adopted by novice users.",http://www.iucr.org/resources/other-directories/software/pdfgetx3
pdfgui,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software for fitting local and intermediate structures to atomic pair distribution functions (PDFs) obtained from x-ray and neutron diffraction data.Please see the entry for PDFgui (respecting capitalization) for more details.http://www.iucr.org/resources/other-directories/software/pdfgui,http://www.iucr.org/resources/other-directories/software/pdfgui2
Pentacle,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,On-line calculation of Fourier transforms. Allows EM operator to see the image and the FT on the same screen.,http://www.iucr.org/resources/other-directories/software/pentacle
PGplot,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Plotting program,http://www.iucr.org/resources/other-directories/software/pgplot
PHENIX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A new Python-based graphical user interface for the PHENIX suite of crystallography software.,http://www.iucr.org/resources/other-directories/software/phenix
PhIdo,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Use of diffraction patterns for chemical identification,http://www.iucr.org/resources/other-directories/software/phido
Photon Scattering Software,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Photon Scattering Software,http://www.iucr.org/resources/other-directories/software/photon-scattering-software
PKFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Peak fitting, see CCP14",http://www.iucr.org/resources/other-directories/software/pkfit
Plasmid Processor,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tool for plasmid presentation for scientific and educational purposes,http://www.iucr.org/resources/other-directories/software/plasmid-processor
PolySNAP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database. See dSNAP,http://www.iucr.org/resources/other-directories/software/polysnap
Powder Diffraction,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Powder Diffraction Programs (World Directory of).,http://www.iucr.org/resources/other-directories/software/powder-diffraction
POWDER/PWCDS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Indexation of Debye-Scherrer Powder diagrams,http://www.iucr.org/resources/other-directories/software/powderpwcds
Powder3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A multi-pattern data reduction and graphical presentation software,http://www.iucr.org/resources/other-directories/software/powder3d
PowderV2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Suite of applications designed to ease the treatment of X-ray powder diffraction. Development of the earlier program Convert for Windows.,http://www.iucr.org/resources/other-directories/software/powderv2
PowderX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphical display of the diffraction pattern, smoothing, K-alpha2 elimination, background strip, peak search, automatic correction of the zero-angle error, indexing of the Powder x patterns and data format conversion prepare data files for EXPO, DBWS, FULLPROF, GSAS, SIMPRO progams and much more. Zip files can be downloaded off the web and password for extracting the ZIP files obained by E-mailing the author: Cheng Dong (chengdon@aphy.iphy.ac.cn)",http://www.iucr.org/resources/other-directories/software/powderx
POWDIS-POWUTL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Display and simulation of powder patterns,http://www.iucr.org/resources/other-directories/software/powdis-powutl
Powf,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,:A program to convert powder diffraction datafile formats,http://www.iucr.org/resources/other-directories/software/powf
PREMOS91/REMOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Programs for modulated structures. REMOS: least-squares program for the refinement of modulated structures for a single crystal. PREMOS: the powder version of REMOS. MODPLT: a program for plotting modulation functions. PRJMS: a program for plotting modulated structure in 3D space.,http://www.iucr.org/resources/other-directories/software/premos91remos
PREPI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PREPI is a molecular graphics program which can be used to EASILY produce and interactively manipulate many different types of molecular representations (cartoons) as well as providing quantative information on secondary structural topology.,http://www.iucr.org/resources/other-directories/software/prepi
PreQuest,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A database building program whose primary objective is to create high quality structural data files in a format searchable by ConQuest.,http://www.iucr.org/resources/other-directories/software/prequest
Primer,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PrimerDesign is a DOS-program to choose primer for PCR or oligonucleotide probes. It is tailored to check known sequences for repeats and unique sequences and subsequently  to create prober primers according to this data.,http://www.iucr.org/resources/other-directories/software/primer
PRIMUS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Perfoms manipulations with experimental small-angle scattering data files such as: averaging, subtraction, merging, extrapolation to zero concentration and curve fitting and evaluates the integral parameters from Guinier and Porod plots such as radius of gyration",http://www.iucr.org/resources/other-directories/software/primus
PRJMS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Yamamoto's program for plotting modulated structure in 3D space.,http://www.iucr.org/resources/other-directories/software/prjms
ProAnWin,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multiple protein,http://www.iucr.org/resources/other-directories/software/proanwin
PROCHECK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PROCHECK suite of programs provides a detailed check on the stereochemistry of a protein structure.,http://www.iucr.org/resources/other-directories/software/procheck
PROFIL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld method. For further information contact CCP14 or contact J. K. Cockcroft.,http://www.iucr.org/resources/other-directories/software/profil
ProFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein Fold Identification Tool. Combines an aminoacid sequence,http://www.iucr.org/resources/other-directories/software/profit
PROFITVZ,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,GUI programm for X-ray and neutron powder data treatment. Peak fitting. Overlapping reflections. Permits to process total pattern part by part. DOS and WINDOWS operating systems.,http://www.iucr.org/resources/other-directories/software/profitvz
PROFVAL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Functions to calculate powder-pattern peak profiles with axial-divergence asymmetry.,http://www.iucr.org/resources/other-directories/software/profval
ProMSED2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,ProMSED2 is the enhancement of ProMSED made according to user's remarks and suggestions.,http://www.iucr.org/resources/other-directories/software/promsed2
PROSA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Aimed at the determination of a protein's native fold. Assists you in protein structure quality control. It calculates a score for your input-structure. Scores of native protein folds are in a characteristic range.,http://www.iucr.org/resources/other-directories/software/prosa
PROSPERO,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The PROSPERO web server is intended both to provide a means of organizing the potentially large numbers of experimental characterizations measured from purified proteins, and to provide useful guidance for structural biologists who have succeeded in purifying their target protein but have reached an impasse in the difficult and poorly understood process of turning purified protein into well diffracting crystals.",http://www.iucr.org/resources/other-directories/software/prospero
PROSZKI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Set of popular programs for powder diffraction data analysis: PRMAIN maintains data files and prepares input files, APPLE refinement of unit cell parameters, DICVOL indexing, LATCON refinement of unit cell parameters, LAZY diffraction pattern simulation, NEWPEAK diffraction pattern analysis, POWDER, TREOR,VISSER indexing.",http://www.iucr.org/resources/other-directories/software/proszki
PROTEIN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Integrated collection of crystallographic programs designed for the structure analysis of macromolecules.,http://www.iucr.org/resources/other-directories/software/protein
ProtRot,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Uses quaternions to calculate the best superposition of molecule models in pdb format,http://www.iucr.org/resources/other-directories/software/protrot
PSA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein Sequence Analysis,http://www.iucr.org/resources/other-directories/software/psa
PSAP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A web based suite for protein structure analysis. Calculate and display various hidden structural and functional features of three-dimensional protein structures.,http://www.iucr.org/resources/other-directories/software/psap
PSdbView,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Java based vizualization tool for viewing PSdb entries. The,http://www.iucr.org/resources/other-directories/software/psdbview
PSILAM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculation and graphical representation of multiple diffraction patterns (intensity dependent psi-lambda peak location plot). Version 01.01,http://www.iucr.org/resources/other-directories/software/psilam
PULWIN2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Analysis of powder diffraction patterns. Allows cell refinement, peak search and indexing, background estimation, peak fitting. Allows also the use of diffractograms collected with CPS 120 detectors. A calibration procedure is available to convert ""channel"" units into ""2-theta"" units.",http://www.iucr.org/resources/other-directories/software/pulwin2
PyCogent,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"New functionality for three-dimensional structure processing and analysis has been introduced into PyCogent - a popular feature-rich framework for sequence-based bioinformatics, but one which has lacked equally powerful tools for handling stuctural/coordinate-based data",http://www.iucr.org/resources/other-directories/software/pycogent
PyNX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"An open-source software toolbox (PyNX) is presented, with a few examples showing the fast calculation of scattering maps from strained nanostructures, including grazing-incidence conditions.",http://www.iucr.org/resources/other-directories/software/pynx
QL Time,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Workforce Management. Plan and schedule your workforce taking into consideration country law, labour cost, tasks and employee skills. Capture attendance info from terminals or phones. Review attendance and absence. Export data to payroll systems.",http://www.iucr.org/resources/other-directories/software/ql-time
QPCED2.0,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,QPCED2.0 has been developed for the handling of selected-area electron diffraction patterns for polycrystalline materials.,http://www.iucr.org/resources/other-directories/software/qpced2.0
Quanto,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Quantitative phase analysis of polycrystalline mixtures by means of the Rietveld method.,http://www.iucr.org/resources/other-directories/software/quanto
Quasitiler,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,QuasiTiler draws Penrose tilings and their generalizations.,http://www.iucr.org/resources/other-directories/software/quasitiler
Queen of Spades,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,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.,http://www.iucr.org/resources/other-directories/software/queen-of-spades
QUEST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Basic search engine for the CSD. It allows the user to design and specify a query which is then used to interrogate the database.,http://www.iucr.org/resources/other-directories/software/quest
Quick and Dirty Program Collection,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The Q & D program collection represents some of the ""quick and",http://www.iucr.org/resources/other-directories/software/quick-and-dirty-program-collection
QuickPDB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,QuickPDB permits you to find and quickly review a macromolecular structure looking at interactions between sequence and structure.,http://www.iucr.org/resources/other-directories/software/quickpdb
RADDOSE-3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A program to allow the macroscopic modelling of an X-ray diffraction experiment for the purpose of better predicting radiation-damage progression. The distribution of dose within the crystal volume is calculated for a number of iterations in small angular steps across one or more data collection wedges, providing a time-resolved picture of the dose state of the crystal.",http://www.iucr.org/resources/other-directories/software/raddose-3d
RASTER3D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program for photorealistic molecular graphics.,http://www.iucr.org/resources/other-directories/software/raster3d
RAVE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Averaging of electron-density maps softare from Gerard J. Kleywegt & T. Alwyn Jones,http://www.iucr.org/resources/other-directories/software/rave
RAYFLEX - ANALYZE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"rocking curves of simple layer structures, curves of superlattices for 001, 111 and 220 oriented substrates. Part of Seifert package.",http://www.iucr.org/resources/other-directories/software/rayflex-analyze
RecMap,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Creates restrictions sites. Andreas Becker (University of Marburg, Germany)",http://www.iucr.org/resources/other-directories/software/recmap
REDUCE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. Similar to DATARED. GUI version as reducewin.",http://www.iucr.org/resources/other-directories/software/reduce
REMOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Yamamoto's software for modulated structures,http://www.iucr.org/resources/other-directories/software/remos
REMOS95,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Least-squares program for the refinement of modulated structures for a single crystal.,http://www.iucr.org/resources/other-directories/software/remos95
Renex,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Diffraction patterns editor and analyzer. Specifically designed to works with overlapped peaks and ""non-ideal"" or ""noisy"" patterns. May be used with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. Drag-and-drop WYSIWYG approach.",http://www.iucr.org/resources/other-directories/software/renex
RES2INS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphic interface for SHELXS-86, SHELXL-93, XS and XL",http://www.iucr.org/resources/other-directories/software/res2ins
Resources for developers,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Collaborative computational project: list of resources, compilers...for developers.",http://www.iucr.org/resources/other-directories/software/resources-for-developers
RETRIEVE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,ICSD interrogation software,http://www.iucr.org/resources/other-directories/software/retrieve
REW,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"For exit-wave reconstruction and experimental high-resolution transmission electron microscopy image alignment. While the exit-wave reconstruction is performed mainly using the maximum-likelihood method, image alignments may be carried out using several algorithms, including the time-consuming but robust genetic algorithm.",http://www.iucr.org/resources/other-directories/software/rew
ReX.Cell,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"ReX.Cell is a multi-platform open-source program aimed at the automation of powder diffraction data indexing, providing an interactive environment and a simple user interface.",http://www.iucr.org/resources/other-directories/software/rex.cell
RIETICA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"IUCR Web: /comm/cpd/Newsletters/no20summer1998/art15/art15.htmDescription: Rietveld program that allows interaction with the refinement process on a cycle by cycle basis using a graphic interface. The program is derived from the LHPM program which has its origins in the DWBS2.9/3.2 program of Wiles and Young, that in turn is a weak descendant of Rietveld?s original code and Alan Larsons space group code.",http://www.iucr.org/resources/other-directories/software/rietica
Rietveld,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld programs,http://www.iucr.org/resources/other-directories/software/rietveld
RMC suite,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Reverse Monte-Carlo modelling. Suite for analysis and modelling of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS",http://www.iucr.org/resources/other-directories/software/rmc-suite
RMERGE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculates R-Factors to assess quality of X-ray data. A copy of the program is available from Manfred Weiss on request.,http://www.iucr.org/resources/other-directories/software/rmerge
ROCKJOCK,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,determines quantitative mineralogy in powdered samples by comparing the integrated X-ray diffraction (XRD) intensities of individual minerals in complex mixtures to the intensities of an internal standard.,http://www.iucr.org/resources/other-directories/software/rockjock
RPS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A computing resource (a web server and a database), Repeats in Protein Sequences (RPS), has been created. Using RPS, users can obtain useful information regarding identical, similar and distant repeats in protein sequences, check the frequency of occurrence of the repeats in several sequence databases, and view the three-dimensional structure of the repeats using the Java visualization plug-in Jmol.",http://www.iucr.org/resources/other-directories/software/rps
RSD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Printing utility for Rietveld data and powder diffraction,http://www.iucr.org/resources/other-directories/software/rsd
RT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculates spatial variation of R-factor statistics.,http://www.iucr.org/resources/other-directories/software/rt
SAAF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A tool for analyzing small-angle neutron scattering (SANS) data using analytical model functions. Available also from author on request. The distribution includes the source code, the model library and the user manual.",http://www.iucr.org/resources/other-directories/software/saaf
Sacch3d,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,http://www.iucr.org/resources/other-directories/software/sacch3d
Sadian91,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Sadian Searches for Atomic DIstances and ANgles in crystal structures. [W.H. Baur &amp; D. Kassner: Sadian90 prepares input for DLS-76 (and does other things as well). <i>Z. Krist. Suppl. Issue</i>,  (1991), <b>3</b>, 15].",http://www.iucr.org/resources/other-directories/software/sadian91
SAL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Scientific Applications on Linux references. SAL is copyrighted by Dr. Herng-Jeng Jou and Kachina Technologies, Inc. and it can be freely redistributed under GPL version 2 or later, or otherwise as stated by the owners of the individual files included in SAL.",http://www.iucr.org/resources/other-directories/software/sal
SAM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Sequence Alignment and Modeling System,http://www.iucr.org/resources/other-directories/software/sam
San Diego Benchmark,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Benchmark for Crystallography by the San Diego Supercomputing Center,http://www.iucr.org/resources/other-directories/software/san-diego-benchmark
SAPI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Multan-based program package: i Random-starting multisolution direct methods; ii Automatic Patterson analysis for heavy-atom containing structures; iii Combination of Patterson and direct methods; iv Automatic detection and solution of superstructures; v Resoving enantiomorphous phase ambiguity; vi Solving heavy-atom substructures for proteins.,http://www.iucr.org/resources/other-directories/software/sapi
SARA11,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Refinement of various parameters of III-V and II-VI semiconductors (ZnS) and elemental (diamond) semiconductors. To refine parameters in the harmonic, anharmonic and charge transfer approximations. Refines individual thermal, scale, extinction parameters and the charge transfer from one atom to the other in ZnS type structures. Calculates the real and imaginary phase parts FA and FB of the structure factors. Includes Bijvoet differences in the analysis. Averages the Bijvoet equivalent reflections, etc., etc.",http://www.iucr.org/resources/other-directories/software/sara11
SASdata analysis from biological macromolecules,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"All That SAS - a data analysis program suite freely available to the research community by Dmitri I. Svergun, Michel H.J. Koch, Vladimir V. Volkov, Michael B. Kozin, Marc Malfois, Peter V. Konarev, Maxim V. Petoukhov, Anna V. Sokolova",http://www.iucr.org/resources/other-directories/software/sasdata-analysis-from-biological-macromolecules
SAS-OMEGA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program computes Hauptman's three-phase structure invariant estimate for SAS data [omega = ph(h)+ph(k)+ph(l)]. Program Prequires 6 distinct magnitudes [E(h),E(k),E(l),E(-h),E(-k), E(-l), where h+k+l=0] and chemical composition of the cell",http://www.iucr.org/resources/other-directories/software/sas-omega
SASSIE Contrast Calculator,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A new software tool,available within the SASSIE software suite, designed to assist in planning small-angle neutron scattering experiments with contrast variation on protein and nucleic acid complexes.",http://www.iucr.org/resources/other-directories/software/sassie-contrast-calculator
SASTBX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A novel software platform for the analysis of biological small-angle scattering.,http://www.iucr.org/resources/other-directories/software/sastbx
SAXSMorph,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program to generate three-dimensional representative morphologies of two-phase systems using small-angle X-ray or neutron scattering data. The morphologies thus generated have the correct length scales and degree of connectivity with respect to the sample and are a useful visualization tool. The program also offers statistical analysis of the generated morphology and is user friendly and platform independent.,http://www.iucr.org/resources/other-directories/software/saxsmorph
SCANPS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,protein sequence database scanning using,http://www.iucr.org/resources/other-directories/software/scanps
SCARECROW,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A graphics proram for the analysis and display of molecular dynamics trajectories.,http://www.iucr.org/resources/other-directories/software/scarescrow
SCAT771,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Having a set of h k l values and powder intensities, apply Lp and multiplicity corrections for any point group, and convert the intensity data into corresponding structure factors. Calculate the structure factors for the supplied set of h k l values, correct the structure factors for anomalous dispersion effects for 10 different wavelengths, calculate the real and imaginary parts of the structure factors, calculate the sin(theta)/lambda values and the atomic scattering factors of all the atoms that you specify in the structure and much more. EExists as GUI version named scat771win.",http://www.iucr.org/resources/other-directories/software/scat771
Scatfac,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,X-ray atomic scattering factor display software which can display 1 to 2 elements on the screen. Can also output the data to an ASCII file.,http://www.iucr.org/resources/other-directories/software/scatfac
SDP for Windows,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Complete crystallographic software package for small molecule structures, including data reduction, structure solution and refinement, calculation of derived parameters, real-time interactive graphics, presentation graphics and preparation of text and tables for publication. Windows 3.1, Windows 95 and Windows 98.",http://www.iucr.org/resources/other-directories/software/sdp-for-windows
SDS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Ordinary Structure Refinement Program,http://www.iucr.org/resources/other-directories/software/sds
Searchmatch,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Search match program for use with the International Centre for Diffraction Data's Powder Diffraction File: - powerful search algorithm for multi-phase identification - lightning-fast search using raw data, peak data or a combination of the two - fully integrated Boolean PDF card retrieval and display - user database, with interface to Crystallographica - fully integrated peak search and background subtraction tools - powder pattern simulation, including multi-phase mixtures - reads most common file formats - if not just ask! - writes reports directly to Microsoft Word",http://www.iucr.org/resources/other-directories/software/searchmatch
SEQIO,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A package for reading and writing sequence files (JR Knight, UC Davis).",http://www.iucr.org/resources/other-directories/software/seqio
SETOR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,High-quality rendering of raster images of macromolecules that can undergo rotation and translation interactively .,http://www.iucr.org/resources/other-directories/software/setor
SEXIE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculation of Coordination Shells and Geometries,http://www.iucr.org/resources/other-directories/software/sexie
SF2CNS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,General purpose program to calculate <i>CNS</i>-formatted maps easily.,http://www.iucr.org/resources/other-directories/software/sf2cns
SFAC331,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. Highly useful for beginners in the field. Exists as GUI versions named sfac331win and sfac331_mix for mixed structures.,http://www.iucr.org/resources/other-directories/software/sfac331
SgInfo,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A comprehensive collection of ANSI C routines for the handling of space group symmetry from Switzerland's ETH.,http://www.iucr.org/resources/other-directories/software/sginfo
SHADE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Estimates anisotropic displacement parameters for hydrogen atoms by combining a rigid-body analysis of the non-hydrogen-atom anisotropic displacement parameters (ADPs) with a contribution from internal atomic motion.,http://www.iucr.org/resources/other-directories/software/shade
SHADOW,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Powder program. Peak fitting, see CCP14",http://www.iucr.org/resources/other-directories/software/shadow
ShakePSD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,To solve the structures of organic compounds automatically. Can discriminate whether a heavy-atom is included or not and can employ heavy-atom methods (Patterson function and search for all remaining atoms) or direct methods (tangent formula and/or minimal function).,http://www.iucr.org/resources/other-directories/software/shakepsd
Shape_CCMS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Analysis of structure and chemistry at the molecular surface.,http://www.iucr.org/resources/other-directories/software/shape_ccms
Shark frame grabber,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,high quality digitisation of an image or diffraction pattern.,http://www.iucr.org/resources/other-directories/software/shark-frame-grabber
SHARP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A Statistical Heavy Atom Refinement and Phasing program,http://www.iucr.org/resources/other-directories/software/sharp
SHELX-97,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. See also SHELXS for PC versions.,http://www.iucr.org/resources/other-directories/software/shelx-97
SHELXL2013,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Some of the improvements in SHELX2013 make SHELXL convenient to use for refinement of macromolecular structures against neutron data without the support of X-ray data.,http://www.iucr.org/resources/other-directories/software/shelxl2013
SHELXS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,PC version (DOS and Windows) of the structure solution program SHELXS-86 by G. Sheldrick. Availability is restricted to registered users only. For registration as well as for versions for others systems. see SHELX-97.,http://www.iucr.org/resources/other-directories/software/shelxs
Shift_plot,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Shift_plot may be useful for visual analysis of magnitudes of atomic shifts in refinement.,http://www.iucr.org/resources/other-directories/software/shift_plot
SINGLE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"SINGLE can be used to control a variety of four-circle Eulerian-cradle single-crystal diffractometers including Hubers, the Stoe Stadi-4 and the Siemens P4.",http://www.iucr.org/resources/other-directories/software/single
Single Crystal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To visualize the reciprocal lattice, simulate electron diffraction patterns and display stereographic projections. SingleCrystal reads from CrystalMaker binary files - or loads data directly from CrystalMaker via a menu command. Real-time manipulation and measurement is possible.",http://www.iucr.org/resources/other-directories/software/single-crystal
SIR2002,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,<i>Ab initio</i> resolution of macromolecular crystal structures.,http://www.iucr.org/resources/other-directories/software/sir2002
SIR2011,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The successor of SIR2004 and the latest program of the SIR suite.,http://www.iucr.org/resources/other-directories/software/sir2011
SIR97,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Evolution of SIR92. Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data.,http://www.iucr.org/resources/other-directories/software/sir97
SITCOM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Facilitates the comparison of macromolecular substructures from different sources for validation purposes and to construct a consensus model containing sites from different substructures.,http://www.iucr.org/resources/other-directories/software/sitcom
Situs,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy. Developed to provide a robust and quantitative method for the localization of biomolecular subunits in low-resolution data. Use of single-molecule density maps that can be obtained by subtraction of maps from specimens of variable subunit composition. The central algorithm is a topology-representing neural network to correlate features within the structural data sets.",http://www.iucr.org/resources/other-directories/software/situs
SnB,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Based on Shake-and-Bake, a dual-space direct methods procedure for determining crystal structures from X-ray diffraction data.",http://www.iucr.org/resources/other-directories/software/snb
SOWOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Program for the determination of the Wulff construction starting solely from the directions of the bounding facets.,http://www.iucr.org/resources/other-directories/software/sowos
Space Group Explorer,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC.",http://www.iucr.org/resources/other-directories/software/space-group-explorer
SPACER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A program to display space-group information for a conventional and nonconventional coordinate system,http://www.iucr.org/resources/other-directories/software/spacer
SPASM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Tool for pattern recognition in protein structures at the level of assemblies of individual residues. See DEJAVU for the same at the level of fold.,http://www.iucr.org/resources/other-directories/software/spasm
SPE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Space Group Explorer (SPE) for Windows. Gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC.",http://www.iucr.org/resources/other-directories/software/spe
SPEC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"tools for acquiring, analyzing and plotting data",http://www.iucr.org/resources/other-directories/software/spec
SPGR4D,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Computer program to derive (3 1)-dimensional symmetry operations from two-line symbols.,http://www.iucr.org/resources/other-directories/software/spgr4d
SR5,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Rietveld program by Rod Hill and Ian Madsen (Ian.Madsen@csiro.au) of CSIRO Division of Minerals, Melbourne, Australia",http://www.iucr.org/resources/other-directories/software/sr5
SrRietveld,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"SrRietveld extends and automates the popular existing Rietveld programs FullProf and GSAS to facilitate studies that involve many refinements, such as the analysis of large numbers of data sets.doi:10.1107/S0021889812045967/db5090sup1.zip   (windows)doi:10.1107/S0021889812045967/db5090sup2.tar.gz (Linux, Unix or Mac)",http://www.iucr.org/resources/other-directories/software/srrietveld
SSM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Interactive service for comparing protein structures in 3D. Allows for: comparison of two structures, examination of a structure for similarity with the whole PDB or SCOP archives, best Ca-alignment of compared structures, download and visualization of best-superposed structures using RasMol (Unix/Linux platforms) or RasTop (MS Windows machines), linking the results to other services - OCA, SCOP, GeneCensus, FSSP, 3Dee, CATH, PDBSum, SWISS-PROT and ProtoMap. SSM (Secondary Structure Matching) on homepage for PDBe Fold.",http://www.iucr.org/resources/other-directories/software/ssm
STAMP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Alignment and analysis of protein 3-D structures.,http://www.iucr.org/resources/other-directories/software/stamp
STNET,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Drawing of Wulf nets. Part of the CCP4 suite,http://www.iucr.org/resources/other-directories/software/stnet
STRATEGY,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Program to aid in data collection strategy. You can run it after indexing the first frame using DENZO. Given the space group, it determines the spindle angle to start the data collection at.",http://www.iucr.org/resources/other-directories/software/strategy
Structure Tidy,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Puts crystal structures into standardized co-ordinates for comparison with other structures (to check if identical or isotypic). Available within Ton Spek's Platon (since Dec 2004). Parthe, E. &amp; Gelato, L. M. (1984). <i>Acta Cryst.</i> A<b>40</b>, 169&ndash;183; Hu, S.-Z. &amp; Parthe, E. (2004). <i>Chin. J. Struct. Chem.</i> <b>23</b>, 1150&ndash;1160.",http://www.iucr.org/resources/other-directories/software/structure-tidy2
SUBGROUPGRAPH,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Analysis of group-subgroup relations between space groups. Available both as stand alone program or through a Web interface.,http://www.iucr.org/resources/other-directories/software/subgroupgraph
Suites_for_small_molecules,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Review on suites of programs for small molecules,http://www.iucr.org/resources/other-directories/software/suites_for_small_molecules
SUPERFLIP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron diffraction data.",http://www.iucr.org/resources/other-directories/software/superflip
SURFNET,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Generates surfaces and void regions between surfaces from coordinate data supplied in a PDB file.,http://www.iucr.org/resources/other-directories/software/surfnet
Swiss-PdbViewer,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Macintosh application that provides a user friendly interface allowing analysis of several proteins at the same time.,http://www.iucr.org/resources/other-directories/software/swiss-pdbviewer
SYMMOL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out information about the given set of atoms and information concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.",http://www.iucr.org/resources/other-directories/software/symmol
TER_SL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Calculates x-ray specular reflection from multilayers at grazing incidence. It can account for small interface roughness using Nevot and Croce's method, and the high rms roughness can be simulated with transition layers.",http://www.iucr.org/resources/other-directories/software/ter_sl
TESTSYM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"cell symetry checking, see CCP14.",http://www.iucr.org/resources/other-directories/software/testsym
TeXsan,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"From data processing to structure solution, modeling, refinement",http://www.iucr.org/resources/other-directories/software/texsan
TOP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Protein TOPological comparison program which detects whether there are structural similarities between two proteins.,http://www.iucr.org/resources/other-directories/software/top
TOPAS-Academic,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,General non-linear least squares system driven by a scripting language. Applied to solid state chemistry and optimization. Contains minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. Academic version of BRUKER-AXS TOPAS.,http://www.iucr.org/resources/other-directories/software/topas-academic
TOPOS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Package for calculation of geometrical and topological properties of crystal structures.,http://www.iucr.org/resources/other-directories/software/topos
TOPXD,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism,http://www.iucr.org/resources/other-directories/software/topxd
Torsions,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Phi-psi values from a PDB file. Author: Andrew CR Martin at UCL.,http://www.iucr.org/resources/other-directories/software/torsions
TRACER,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Cell symetry checking, see CCP14.",http://www.iucr.org/resources/other-directories/software/tracer
TRACES,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,DIFFTECH Powder X-ray Diffraction Software,http://www.iucr.org/resources/other-directories/software/traces
TRANSQ,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,General purpose program for the simulation of white beam Laue topographs.,http://www.iucr.org/resources/other-directories/software/transq
TreeView,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,TreeView,http://www.iucr.org/resources/other-directories/software/treeview
TREOR90,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"indexing, see CCP14.",http://www.iucr.org/resources/other-directories/software/treor90
TriMerge,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A full understanding of a structure can only be obtained from a three dimensional reconstruction of the structure. Our 3-dimensional programs TriMerge and TriView allow the 3-dimensional reconstruction of a structure from a tilt series of electron micrograph images, and the visualisation on the PC screen.",http://www.iucr.org/resources/other-directories/software/trimerge
Triple,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Triple is used for processing diffraction intensities, obtained from either electron diffraction or X-ray diffraction or from amplitudes and phases obtained from high resolution electron microscopy images.",http://www.iucr.org/resources/other-directories/software/triple
Triton,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Image processing by Fourier transforms and wavelets.,http://www.iucr.org/resources/other-directories/software/triton
TriView,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"TriView for the 3-dimensional reconstruction of a structure on a PC. TriView gives PC users access to visualisation techniques normally only available on expensive workstations, and advanced programming ensures rapid response times, even on a PC.",http://www.iucr.org/resources/other-directories/software/triview
TRY,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Helps in crystal structure analysis of hard problems, with many atoms and few diffraction data, from the early stages (getting the correct model by trial), to the refinement stage.",http://www.iucr.org/resources/other-directories/software/try
Turbo Frodo,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"General purpose molecular modelling environment to model de novo macromolecules, polypeptides as well as nucleic acids, to build such macromolecules from experimental 3-D data obtained from X-ray crystallography and NMR and to display the resulting models using various representations including Van der Waals and Connolly's molecular dot surfaces as well as spline surfaces. For Linux and HPUX use the Turbo Frodo X version.",http://www.iucr.org/resources/other-directories/software/turbo-frodo
TVtueb,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,2D analysis of paramagentic diffuse neutron scattering data. Program by Jens-Uwe Hoffmann and Rainer Schneider at HMI Berlin.,http://www.iucr.org/resources/other-directories/software/tvtueb
TWIN3.0,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,The principle features of Twin3.0 for Windows are: 1. Single crystal data sets can be tested if they are subject to twinning by merohedry; 2.The volume fractions of the different twin domains can be estimated.,http://www.iucr.org/resources/other-directories/software/twin3.0
UMWEG,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculation and graphical representation of multiple diffraction patterns (Renninger-scans).,http://www.iucr.org/resources/other-directories/software/umweg
UNISOFT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Lattice-dynamical investigations. Tool for phenomenological model calculations and optimisation of experiments. Calculate and display modes of lattice vibrations,http://www.iucr.org/resources/other-directories/software/unisoft
UnitCell,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Refines cell parameters from powder diffraction data. Unlike most existing cell refinement programs it does not require initial estimates for cell constants. Incorporates regression diagnostics.,http://www.iucr.org/resources/other-directories/software/unitcell
USF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Uppsala Software Factory. Manuals for (most of) Gerard's programs and links to other useful O or O-related information, programs and resources.",http://www.iucr.org/resources/other-directories/software/usf
UXDSUM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Utility for the summation of several powder patterns contained in a Bruker .uxd file. The result is also a .uxd file containing one pattern. Fortran source code included together with an example.,http://www.iucr.org/resources/other-directories/software/uxdsum
VALENCE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Calculates the bond valence given the length of a particular bond, or the bond length given the valence for inorganic materials. Also calculates the bond valence parameter that results in an exact fit to a given coordination sphere.Source code is available and a Windows interface would be welcome.",http://www.iucr.org/resources/other-directories/software/valence
VALIST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Calculates bond valences for each bond listed in the input file.,http://www.iucr.org/resources/other-directories/software/valist
vcif,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"<i>vcif</i> is a simple syntax checker for files in CIF format, including data and dictionary files. It may be used to scan any text file and outputs informative messages about apparent errors in CIF syntax.",http://www.iucr.org/resources/other-directories/software/vcif
VCIF2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"vcif2 is an extended version of vcif, the syntax checker for files in CIF format. vcif2 will verify compliance with CIF 1.0, CIF 1.1 or mmCIF file formats; and will accept an arbitrary list of layered DDL1 and DDL2 dictionaries against which units, enumerations, parent-child relationships and category integrity will be checked.",http://www.iucr.org/resources/other-directories/software/vcif2
VCT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Variable count time data collection for Rietveld refinement.,http://www.iucr.org/resources/other-directories/software/vct
VEC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"VEC is a DOS program that comes with the book. Makes predictions for the most probable structural features of valence compounds (Zintl phases). For a given chemical formula crystal chemical, parameters are calculated which are used to predict the average number of homonuclear bonds. Assuming that a structure with an anionic or neutral tetrahedron complex exists, these parameters serve also to select the probable base tetrahedra with which the complex can be constructed. On the screen are shown schematic drawings of the selected base tetrahedra.",http://www.iucr.org/resources/other-directories/software/vec
Vector NTI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,viewer which helps applications within WWW,http://www.iucr.org/resources/other-directories/software/vector-nti
VEGA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Bridge between most of the molecular software packages, like BioDock, Quanta/CHARMm, Insight II, MoPac, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules.",http://www.iucr.org/resources/other-directories/software/vega
VIBRATZ,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Complete normal-coordinate calculation on any molecule or crystal, using traditional valence force constants and/or Urey-Bradley force constants.",http://www.iucr.org/resources/other-directories/software/vibratz
VisualBLAST,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.",http://www.iucr.org/resources/other-directories/software/visualblast
VisualCrystal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"X-ray Diffraction Analysis Software. Visual CRYSTAL unites 6 major functionalities in one practical and easy-to-use software, making qualitative and quantitative phase analysis by both RIR and RIETVELD full pattern methods. The search-match methods identify easily the compound phases of the sample. The interaction between the identification and the quantification facilitates the interpretation of diffraction data thanks to a progressive reconstruction of the diffractogram and a probability of presence characterizing each phase. The graphic rebuild, adding up the phase full patterns (Pseudo-Voigt function), shows the contribution of each phase to each observed peak or individual count. The profile and structural parameters are refined simultaneously using the Rietveld analysis : non linear least squares solved by Levenberg-Marquardt algorithm which brings the best stability to the process.Others main features : Background fit, preferred orientation, amorphous phase content calculated without adding a supplementary phase, validation through chemical composition (if available), memorization of the analysis data for later use or verification, macro-commands for repetitive analyses and fully automated production follow-up. VC6 runs with MS Windows NT, XP, Vista and Windows 7. Languages : English, French.",http://www.iucr.org/resources/other-directories/software/visualcrystal
VisualFASTA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.",http://www.iucr.org/resources/other-directories/software/visualfasta
VITESS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Virtual instrumentation tool for neutron scattering at pulsed and continuous sources,http://www.iucr.org/resources/other-directories/software/vitess
VMRIA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld analysis,http://www.iucr.org/resources/other-directories/software/vmria
VOID,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Provides facilities both for searching for voids, which may be part of the crystal structure or may be due to missing solvent of crystallization, and for their display",http://www.iucr.org/resources/other-directories/software/void
VOLCAL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,calculation of polyhedron volume,http://www.iucr.org/resources/other-directories/software/volcal
Voxel,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Volumic representation of a series of slices,http://www.iucr.org/resources/other-directories/software/voxel
VRML,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Three-dimensional general position diagrams of the superfamilies of all non-cubic magnetic space groups have been developed. The diagrams can be rotated and zoomed to aid in the visualization of the general position diagrams and include both the general positions of the atoms and the general orientations of the associated magnetic moments.,http://www.iucr.org/resources/other-directories/software/vrml
"VRML demos at Le Mans, France",,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"http://www.iucr.org/resources/other-directories/software/vrml-demos-at-le-mans,-france"
VRML Queensland,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"VRML demos at University of Queensland, Australia",http://www.iucr.org/resources/other-directories/software/vrml-queensland
WATNCS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"In protein crystallographic refinement, it is quite important to avoid false water molecules instroducing noise in the electron density map. In the case that Non-crystallographic symmetry exists in the crystals, many water molecules which binds to the protein should also follow NCS as their host proteins. The WATNCS program can pick those which follow operations from all the water candidates calculated from difference fourier maps.",http://www.iucr.org/resources/other-directories/software/watncs
WHAT IF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,macromolecular modelling program by Gert Vriend,http://www.iucr.org/resources/other-directories/software/what-if
WINCELL,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Unit cell refinement. Regrouping 4 interactive softwares (Win_CORREL, Win_CELREF, Win_AFMAIL et Win_CRISDR).",http://www.iucr.org/resources/other-directories/software/wincell
WinFit,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A package for complete profile-analysis of x-ray reflections: profile fitting, single line methods for crystallite-size and strain determinations (including Fourier Methods), multiple line Warren-Averbach analysis, reads almost any X-ray file format, writes many major formats, supports clipboard exchange of results and graphics.",http://www.iucr.org/resources/other-directories/software/winfit
WinGX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"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 publically available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97",http://www.iucr.org/resources/other-directories/software/wingx
Win-IntegrStp,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphics-based program for Windows to integrate step-scan data from diffractometers. It allows the user to examine individual reflections, determine optimum profile parameters and to integrate datasets automatically or manually.",http://www.iucr.org/resources/other-directories/software/win-integrstp
WinMProf,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,General GUI for MPROF Rietveld profile refinement program and viewing software for experimental and calculated powder diffraction patterns.,http://www.iucr.org/resources/other-directories/software/winmprof
WinStruct,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software for Geology and powder diffraction from Stefan Krumm.,http://www.iucr.org/resources/other-directories/software/winstruct
WinWinQ-Fac,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Software for Geology and powder diffraction from Stefan Krumm (Erlangen).,http://www.iucr.org/resources/other-directories/software/winwinq-fac
WinXmorph,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Representation of realistic, still or animated crystal shapes (morphologies) created from crystallographic data (metric, (hkl) - Miller indices and central distances) as input and *.wrl (VRML V2.0 utf8) files as output, that can be inserted on WebPages. WinXmorph contains the Bravais-Friedel, Donnay-Harker model for morphology prediction, twin-, growth-sector and crystal-cut simulation; allows volume and surface calculations of any model, and supports data import and export from IUCr - *.cif files.",http://www.iucr.org/resources/other-directories/software/winxmorph
WULFF,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Output of program ""wulff.c"" (ANSI C) is a Wulff Net in HP-GL A4 format. (HP-GL A4 = Hewlett Packard Graphic Language, paper size A4, i.e. 297x210mm. Most pen-plotters understand HP-GL.)",http://www.iucr.org/resources/other-directories/software/wulff
WULFFMAN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Interactively examines the Wulff shapes of crystals with specified symmetries. Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints.",http://www.iucr.org/resources/other-directories/software/wulffman
WWW GID_sl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A WWW interface to simulate dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry including cases with grazing incidence and/or exit. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).",http://www.iucr.org/resources/other-directories/software/www-gid_sl
WWW TER_sl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A WWW interface to calculate x-ray specular reflection from multilayers at grazing incidence. Small interface roughness can be taken into account using Nevot and Croce's method, while large rms roughness can be simulated with transition layers.",http://www.iucr.org/resources/other-directories/software/www-ter_sl
WWW TRDS_sl,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,A WWW interface to calculate x-ray diffuse scattering at grazing incidence from multilayers with interface roughness. Supports 9 models of interface roughness including skew roughness correlations in multilayers and scattering from atomic steps. Various angular scans can be simulated as well as 2D-maps.,http://www.iucr.org/resources/other-directories/software/www-trds_sl
WYCKSPLIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Determination of the Wyckoff positions for a group-subgroup symmetry break <i>G</i> > <i>H</i>.,http://www.iucr.org/resources/other-directories/software/wycksplit
X0h,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Web interface to compute crystal susceptibilities for medium-energy X-rays (0.1&ndash;10&Aring;) for some crystals. Also provides the Bragg peak halfwidth, extinction and absorption lengths. Uses <i>International Tables</i> for f' and f"" and interpolates them for intermediate wavelengths with the help of algorithm. Results must be treated with care in a close vicinity of absorption edges. Lugovskaya, O.M. &amp; Stepanov, S.A. (1991). <i>Sov. Phys. Crystallogr.</i> <b>36</b>, 478&ndash;481.",http://www.iucr.org/resources/other-directories/software/x0h
XABS2,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Empirical absorption correction program from Davis,http://www.iucr.org/resources/other-directories/software/xabs2
XAct,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Application that can be used to construct, maintain, and record the results of many crystallisation experiments. Through an extensive object-oriented data structure, the program supports multiple users each with many crystallisation experiments organised in a hierarchical fashion.",http://www.iucr.org/resources/other-directories/software/xact
XCAD4,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Lp-correction of ENRAF-NONIUS CAD4-diffractometer data. Program written by Klaus Harms, University of Marburg.",http://www.iucr.org/resources/other-directories/software/xcad4
XDSAPP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphical user interface for the convenient processing of diffraction data using XDS.,http://www.iucr.org/resources/other-directories/software/xdsapp
XFIT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Peak fitting program by Alan Coelho and Bob Cheary.,http://www.iucr.org/resources/other-directories/software/xfit
XITE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,X-based Image processing Tools and Environment,http://www.iucr.org/resources/other-directories/software/xite
XLAT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"(LSQ) program for the precise refinement of cell constants. Limited to the more frequent cases of higher symmetry, ie. cubic, tetragonal, hexagonal and orthorhombic unit cells.",http://www.iucr.org/resources/other-directories/software/xlat
XLMCTEP,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Graphic representation of small crystallographic structures.,http://www.iucr.org/resources/other-directories/software/xlmctep
XmMol,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"XmMol is a desktop macromolecular visualization and modeling tool designed to be easy to use, configure and enhance. Includes: interactive graphics of macromolecules, strong ability to be interfaced with external programs, some modelling tools and more.",http://www.iucr.org/resources/other-directories/software/xmmol
XMol,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Molecule viewer and format converter developed by Minnesota Supercomputer Center, Inc. (MSCI).",http://www.iucr.org/resources/other-directories/software/xmol
XND,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Rietveld refinement program for real time powder diffraction patterns. The aim of the program is to provide an easy approach to the treatment of multiple diffraction patterns arising from a large number of physical and chemical problems as the study of phase transition and in the real time monitoring of reactions. http://www.mx.iucr.org/iucr-top/comm/cpd/Newsletters/no20summer1998/art04/art04.htm,http://www.iucr.org/resources/other-directories/software/xnd
Xop,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Widget based interface which drives different programs to compute synchrotron radiation source spectra (bending magnet, wigglers and undulators), reflection and transmission characteristics of optical elements such as mirror, filters, flat crystals, bent perfect crystals, and multilayers. Also includesprograms for multi-purpose data analysis and visualization.",http://www.iucr.org/resources/other-directories/software/xop
XPACE,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Python script to store and analyse the outcome of the factorial designs of macromolecular crystallization experiments for X-ray diffraction.,http://www.iucr.org/resources/other-directories/software/xpace
X-PLOR,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Simulated annealing refinement. The new release, X-PLOR 98.0 offers substantial new capabilities for both X-ray crystallographic and NMR structure refinement including: maximum likelihood methods for X-ray structure refinement; optimized torsion angle dynamic (TAD) methods; Validated scripts for TAD with NMR distance restraints; ambiguous restraints for iterative assignment (ARIA) technology; novel technology for NOE refinement.",http://www.iucr.org/resources/other-directories/software/x-plor
X-PLOR GUI,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Graphical user interface to facilitate input of data, submission of computation tasks and progress monitoring for X-PLOR jobs.",http://www.iucr.org/resources/other-directories/software/x-plor-gui
X-PLOR Hetero compounds library,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,X-PLOR topology and parameter files for hetero compounds. The entries were generated automatically with the XPLO2D program from the hetero.pdb collection from Uppsala.,http://www.iucr.org/resources/other-directories/software/x-plor-hetero-compounds-library
XPLOT,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Manipulation of XRD scan data for powdered samples.,http://www.iucr.org/resources/other-directories/software/xplot
XPMA,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Mouse-driven menu-based graphical program for the manipulation of crystal structures.,http://www.iucr.org/resources/other-directories/software/xpma
XPowder,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"This program can collect data from diffractometer (from any kind of diffractometer), this software includes some analysis tools. See also http://www.xpowder.com/",http://www.iucr.org/resources/other-directories/software/xpowder
XR95,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Simulation of diffraction patterns for various X-ray techniques.,http://www.iucr.org/resources/other-directories/software/xr95
XRAYACS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,LP corrections for single crystal X-ray data from CAD4 for SHELX set of programs. Also empirical absorption corrections (on F or F^2) using (upto 100 sets of) psi data! or similar to DIFABS (references are given in the program). Other minor programs are available.,http://www.iucr.org/resources/other-directories/software/xrayacs
Xraydif1,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Shareware version of theoretical, X-raypowder diffraction, profile simulator by Todd Warren Snyder.",http://www.iucr.org/resources/other-directories/software/xraydif1
XRAYSCAN,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Indexing program considering dense spurious peaks in an optimization method.  Hwang, J.S. &amp; Tien, C. (1996). <i>Chin. J. Phys.</i> <b>34</b>, 47-57. http://psroc.phys.ntu.edu.tw/cjp/download.php?d=1&pid=515",http://www.iucr.org/resources/other-directories/software/xrayscan
XRayView,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Teaching Aid for X-ray Crystallography,http://www.iucr.org/resources/other-directories/software/xrayview
XRD2DScan,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Tool for displaying and analyzing two-dimensional (2D) X-ray diffraction patterns collected using a diffractometer equipped with a 2D or area detector. Can find the direct beam or the pattern center even when detector is at a angle different from zero. It can calculated different types of scans, also work in batch mode to analyse many data files.",http://www.iucr.org/resources/other-directories/software/xrd2dscan
XRDA,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"XRDA 3.1 is meant to accomplish the complete handling and analysis of X-ray diffraction data, recorded in either the energy-dispersive or angle-dispersive mode. The analysis per se is done following six major steps: (1) peak profile fittings using preset common profile functions or user-defined profile functions (2) organization of X-ray diffraction lines under different groups (phases) if a pattern is one of a multi-phase sample (3) assignment of Miller indices to the fitted lines (4) definition of the Bravais lattice and the atomic positions for each phase as required (5) lattice parameter fitting and diffraction intensity calculation.",http://www.iucr.org/resources/other-directories/software/xrda
XRDCALC,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Powder diffraction utility for converting and plotting powder diffraction data. Calculates d-spacings and two-theta and plots two-theta or d-spacing vs intensity stick plots and peak profiles.,http://www.iucr.org/resources/other-directories/software/xrdcalc
XrfTable,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"A program that computes X-ray excitation and absorption wavelength and replaces the traditional crystal table. It acts also as an XRF spectrometer simulator, which helps predicting most problems commonly encountered by the spectroscopist. Now obsolete.",http://www.iucr.org/resources/other-directories/software/xrftable
XRS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"X-ray Rietveld system collection of programs for crystal structural analysis with powder diffraction data. It provides routines at all levels of the analysis - examples are Fourier transforms and least-squares refinements, and also programs to aid in the interpretation and publication of the refined results.",http://www.iucr.org/resources/other-directories/software/xrs
XRSV,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,a program for displaying structure on a PC-AT.,http://www.iucr.org/resources/other-directories/software/xrsv
Xtal,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Package of 60 programs oriented towards small molecule automated structure solution, refinement, visualization, preparing publication quality tables and ORTEPs, CIF reading and writing. Additional leanings towards high precision charge density work - atomic charge calculations, contour and electric field maps +powder pattern calculation and visualization. Developed at the University of Western Australia.",http://www.iucr.org/resources/other-directories/software/xtal
Xtal_GX,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Xtal_GX consists of a subset of the Xtal 3.4 programs necessary for reading and writing CIFs, preparing publication quality postscript or HPGL figures of molecules and cells, and interactively displaying and manipulating the structural geometry. Extensive documentation is also available in postscript format.",http://www.iucr.org/resources/other-directories/software/xtal_gx
Xtalbase,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"data management system for macromolecular crystallography. Developed in order to aid the crystallographer in designing, preparing, documenting and evaluating crystallization experiments.",http://www.iucr.org/resources/other-directories/software/xtalbase
XYLEM,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,Create and manipulate database subsets.,http://www.iucr.org/resources/other-directories/software/xylem
ZDS,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,System for powder diffraction data.,http://www.iucr.org/resources/other-directories/software/zds
Zefsa II,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Direct, real-space method for zeolite structure solution from powder diffraction data",http://www.iucr.org/resources/other-directories/software/zefsa-ii
Zldb,,,Z,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"System data organization, GUI for data, and uniform interface framework. Peter Murray-Rust and Jan Zelinka.",http://www.iucr.org/resources/other-directories/software/zldb
ZORTEP,,,C,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Mouse driven, menu based graphical ORTEP program. Allows 'real-time' graphical rotation and manipulation of structures and/or thermal ellipsoids. Rewritten from old ORTEP source code. ZORTEP can also read SHELX format fractional coordinates and import XPMA files up to 999 atoms.",http://www.iucr.org/resources/other-directories/software/zortep2
ChemOffice,,,D,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The CS ChemOffice suite includes CS ChemDraw(tm), the",http://www.iucr.org/resources/other-directories/software/chemoffice
Crystals,,,D,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"The CRYSTAL system consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS. SIR and SHELXS provide the direct methods. Crystals and Cameron provide everything else including absorption corrections, data reduction, powerful atomic and structural parameter editor, hydrogen atom placement, graphical model of the structure, sophisticated refinement with constraints and restraints, various weighting schemes for Fobs, analysis of residuals, Fourier maps and contour plots, publication tables and cifs, and colour thermal ellipsoid plots.",http://www.iucr.org/resources/other-directories/software/crystals
Ortep-3 for Windows,,,D,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Ortep-3 for Windows is a GUI based version of ORTEP-III, with several extra facilities including mouse labelling and facilities for directly reading SHELX, CIF, CSD-FDAT, CRYSTALS, GX, SPF format atomic coordinate file.",http://www.iucr.org/resources/other-directories/software/ortep-3-for-windows
WinGX and ORTEP for Windows: update,,,D,0,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids.",http://www.iucr.org/resources/other-directories/software/wingx-and-ortep-for-windows-update