Computer software (or simply software) is the programs and procedures that enable a computer to perform a specific task, as opposed to the physical components of the system (hardware). This includes application software such as a word processor, which enables a user to perform a task, and system software such as an operating system, which enables other software to run properly, by interfacing with hardware and with other software.
The term "software" was first used in this sense by John W. Tukey in 1957. In computer science and software engineering, computer software is all information processed by computer systems, programs and data. The concept of reading different sequences of instructions into the memory of a device to control computations was invented by Charles Babbage as part of his difference engine. The theory that is the basis for most modern software was first proposed by Alan Turing in his 1935 essay Computable numbers with an application to the Entscheidungsproblem. Hally, Mike (2005:79). Electronic brains/Stories from the dawn of the computer age. British Broadcasting Corporation and Granta Books, London. ISBN 1-86-207663-4.
Software :: Chemistry
Software :: Physics
Software :: Science

Amira - An advanced 3D visualization and modeling system, especially useful for displaying 3D image data and simulation results. Powerful segmentation tools and automatic geometry reconstruction help to generate surface models (e.g. VRML) from 3D image data.
Meta Description: [ Amira is an advanced 3D
visualization and modeling system, especially useful for
displaying 3D image data and simulation results. Powerful
segmentation tools and automatic geometry reconstruction
help to generate surface models (e.g. VRML) from 3D image
data. ]
ARITVE - Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
AutoDock - AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
Meta Description: [ AutoDock web site ]
Bond Valence Wizard - A program for prediction of interatomic distances in crystal structures.
BUSTER-TNT - A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
CAOS - A crystallographic package for crystal structure determination from single crystal diffraction data.
CaRIne Crystallography - CaRIne is used for teaching crystallography and for research in materials science, chemistry and earth sciences. It brings real lattices, X-Ray diffraction diagrams, reciprocal lattices and stereographic projections all at the same time in a multi-windowed interface.
CCP14 - Collaborative Computational Project Number 14 - Freely available crystallographic software for single crystal and powder diffraction.
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CCP4 - Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
ConvX - A programm for converting between different X-ray powder diffraction file formats. Windows platform.
Crystal Studio - Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
Meta Description: [ List powerful features of Crystal Studio, a software for practical crystallography. ]
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Crystal Web - Java applet for calculating d-spacings and interplanar angles for a given mineral.
CrystalDesigner - Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
Crystallographic Computer Programs by M. Nardelli - Several programs used in the analysis and handling of diffraction data and atomic parameters from molecular compounds. Fortran sources and binaries for DOS and Silicon Graphics.
CrystalMaker Software - A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
Meta Description: [ Home page for CrystalMaker Software Ltd: crystal & molecular structures visualization and diffraction ]
Crystals - The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
Meta Description: [ Crystals is a single crystal X-raystructure analysis software suite maintained by researchers in theChemical Crystallography Laboratory in Oxford and through collaboration with other groups around the world. ]
Datasqueeze Software - A graphical interface for analyzing data from 2D X-ray diffraction detectors (wire, image plate, CCD). Particularly useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from colloids, polymers, gels, or solutions. Runs on PC, Mac, Linux.
Diamond - Visual Crystal Structure Information System - an MS Windows application for the exploration and drawing of crystal structures.
DIRDIF - A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
enCIFer - Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
Meta Description: [ CCDC Products ]
Endeavour - A program designed for the solution of crystal structures from powder diffraction data. Its concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system.
ESPOIR - Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
EUHEDRAL - Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package.
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FOX - A free, open-source program for the global optimization of crystal structures from powder diffraction data.
GRASP - Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
GSAS - Set of programs for the processing and analysis of both single crystal and powder diffraction data.
HKL - The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
Isodisplace - An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.
Jana2000 - System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
Kcristal - A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
KPLOT - Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
LaboTex - Qualitative and quantitative analysis of crystallographic textures. ODF calculation using both types of experimental data - pole figures (X-ray, neutrons) or sets of individual orientations (EBSD, model calculations). Windows platform.
Mercury - Offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing. Free download, available for Windows, AIX, IRIX, Linux and Solaris.
Meta Description: [ CCDC Mercury ]
ORTEP-III - The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
Oscail X - Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
Meta Description: [ Oscail Software ]
PATSEE - Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
Meta Description: [ Dies ist die Startseite ]
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PCMolecule2 and MacMolecule2 - Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
Meta Description: [ Software for molecular visualization in biology, chemistry, biochemistry education. Easy to use, fast, high quality molecule displays, with saving of annotated views. Free demo and molecule files ]
PLATON - A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
Powder3D - A multi-pattern data reduction and graphical presentation software.
PowDLL - A .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling 14 file formats (binary and ASCII).
PROCHECK - Protein structure validation program. Unix platform.
Queen of Spades - Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure. Unix, VMS and Windows platforms.
Meta Description: [ Queen of Spades distribution ]
RAD, FIT, PEDX, IFO - RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX - program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials. IFO - program for image-reconstruction-type calculation of atomic distribution functions for disordered materials.
RPluto - An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
Meta Description: [ CCDC Products ]
ScanOrient - Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
Meta Description: [ ScanOrient; Crystal Orientation Software for Polaroid back-reflection Laue Images running under Microsoft Windows. ]
SHARP - A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
SHELX-97 - Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
SINCRIS - Database of software for crystallography.
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Sir2004 - Program for automatic solution of crystal structures by direct and Patterson methods. It can be used both for resolution and refinement of small/medium size crystal structures and for macromolecules. For Windows, Linux, and Unix platforms.
SIR97 - Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
SNAP Software - Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the results of database searches using the CSD.
Meta Description: [ PolySNAP and dSNAP - Software for High Throughput Characterisation of Large Data Sets; Powder Diffraction Pattern Matching and 3D Geometric Data Database Analysis ]
SnB - A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
SPEC / Certified Scientific Software - A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.
The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage - Software and methods source for molecular model visualization (Mage, JavaMage, Prekin); model validation via all-atom contact analysis (Probe, Reduce, MolProbity) and utility (Kincontour, Dang, Cluster, Bndlst, Atvol). Amino acid rotamers database for model building. Kinemages for instruction and research.
Meta Description: [ Home page of the Richardsons' lab: Protein design and folding, Kinemage software, Molecular structure patterns and quality ]
TOPOS - A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
Meta Description: [ TOPOS is a program package for multipurpose
geometrical and topological analysis of crystal structures. ]
TOPXD - Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
UMWEG and PSILAM - Programs for calculation and graphical representation of multiple diffraction patterns.
Meta Description: [ personal homepage of Elisabeth
Rossmanith ]
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Uppsala Software Factory - Software for macromolecular crystallography and structural biology. Many of these programs collaborate with O (see there).
Meta Description: [ Manuals for Gerard
Kleywegt's programs and access to Uppsala Software
Factory WWW services and related information ]
WinGX - System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publicly-available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97.
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XAct - An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
XPowder - A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform.
Meta Description: [ Philips PW1710 diffractometer XPowder.com... Quantitative and Qualitative Powder X-Ray diffraction analysis ]
Xtal - A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, including charge density studies. The package contains interactive graphics tools and is available as execution modules for most common platforms.
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