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2D to 3D Model Builders and Molecular Modelling Software, Starting Links Software potentially useful for Fragment based structure solving software such as DIRDIF and PATSEE |
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Anharmonic Modelling Software List of available Software for Modelling of Amorphous Materials |
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Anharmonic Thermal Refinement Software List of available software that can perform Anharmonic Thermal Refinement Software |
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Automatic Divergence Slits (ADS) and Rietveld Analysis Includes talk about the intensity correction algorithms presently used that are most likely just an approximation. Plus discussion on using Cubic In2O3 as a Reference Material for powder diffraction. |
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Possible binders for powder diffraction samples and affixing powders to zero background plates |
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Bond Valence Software Available software and resources for performing Bond Valence Calculations |
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Bond Length and Bond Angle Calculation Available Software for Bond Length and Bond Angle Calculation |
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Bond Length and Bond Angle Tables Books, references and resources relating to Tables of Common Bond Length Values |
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BSD UNIX for Crystallography Information primarily about using the BSD for PC based operating systems as secure crystallographic servers. |
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Calibration standards for Powder Diffraction At present mainly discussing Silver Behenate as a low to medium angle calibration standard for powder diffraction |
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CCD Control and CCD Processing Software for Crystallography List of available "indepedent" software to control CCD instruments and process/crunch the CCD data in various ways |
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Colour Blindness / Colour Deficient Vision / Colour Impaired Vision and Colours for Crystallographic Software Available Resources relevant to Colour Safe Web Pages (and thus hopefully optional display modes in future Crystallographic software) for Colour Blindness / Colour Deficient Vision / Colour Impaired Vision. |
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Combined X-ray / Neutron Rietveld Refinement Hints on Combined X-ray / Neutron Rietveld Refinement with the focus being on TOF Neutrons being used. |
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Crystallographic Client Computer and Operating System - Recommendations Recommendations for powder diffraction and small molecule crystallography. |
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Data Conversion for Powder Diffraction Available Software for Powder Diffraction Data Conversion / Interconversion |
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Dislocations: Can we calculate dislocation density from X ray diffraction? Discussion on the above topic |
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Disorder, Single Crystal Structure Refinement and effects of Resolution Discussion on the above topic |
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Environment Variables for Crystallographic Programs Useful if on the move or installing programs around the place. Many programs like Platon and WinGX will only work at their optimal if all the environment variables are defined properly. |
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Face Indexing Absorption Correction and viewing of Crystals Including face indexing algorithms/methods as a possible effective replacement for present non-rigourous empirical absorption, psi-scan based and DIFABS style approaches for absorption correction, and viewing the Crystal Shape. |
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Film for X-ray diffraction applications Sources/brands of X-ray Film for Gandolfi, Precession and Weissenberg applications |
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Fortran Resources: Scientific Fortran Links and Creating GNU G77 Fortran Compiler compatible Dynamic Arrays Resources and examples relating to creating Dynamic Arrays (Automatic Arrays/Dynamic Memory Allocation) that will compiled on G77. As well as looking into effects and problem solving when increasing static arrays. Links to other Fortran resources on the CCP14 site and beyond. Included are links to relevant scientific fortran resources including interfacing C and Fortran, free compilers and other specialist scientific programming resources. |
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Guinier Camera Digital Data Discussion of Obtaining Digital Data From Guinier Camera Film |
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GSAS Bob von Dreele and Allen Larson's GSAS and GSAS Hints/Resources |
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Hamilton R-factor Test Discussion on the above topic |
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Hard Copy Graphs to Data List of Programs for Converting Hard Copy Graphs and Plots back to Data (digitization / digitisation of paper copies) |
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Image Plate Software Available Software for Integrating Intensities From Image Plates |
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Incommensurate Structure Software Available Software for handling Incommensurate Structures |
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Indexing Software for Powders Available Software for Powder Diffraction Indexing Including Publication Reference List Also includes: Extracts from the 1957 M. Buerger Zeit. Krist. Paper on "Reduced Cells" (Including scanned images of Tables 2, 3 and 4 with comments/corrections by Ross Angel) Also includes: Criteria for recognising the Best Cell from Powder Indexing and Hints on Recognising Pathologically Nasty Cells |
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International Tables Diagrams - Origin of the origin Origin of the origin in the International Tables Diagrams |
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LeBail Method for Intensity Extraction Links to History, Software and Implementation |
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Linux / UNIX for Crystallography Information primarily about using Linux for PC based operating systems as secure crystallographic servers. |
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Low Temperature Standards for checking cryostats/low temperature chambers |
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LeBail Method for Intensity Extraction Links to History, Software and Implementation |
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Mass absorption coefficients : Resources for estimating them. Resources for estimating linear absorption coefficients/mass attenuation coefficients |
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Microabsorption/Phase Contrast Correction Discussion of Microabsorption/Phase Contrast Correction for Powder Diffraction - including References |
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Molecular Model Building Kits and Links Manual building of Crystallographic and molecular models |
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Multi Boot PC: Tricks on creating a Multi Boot PC with more than 4 operating Systems Getting around the 4 Primary Partition Limit on a single disk using the freely available Ranish Partition Manager (PRM) and the GUI based Extended Operating System Loader (XOSL) |
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Neutron Scattering Lengths Including information on Neutron Scattering Lengths vs. Lambda |
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OS Portable Graphical User Interfaces (GUIs) for Crystallographic Applications Examples of creating OS Portable Graphical User Interfaces (GUIs) for Crystallographic Applications including wxWindows, Tcl/Tk and Java |
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Pawley Method Background and list of software using Pawley Method for Intensity Extraction |
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PBC Software List of PBC (periodic bond chains in crystal structures) Analysis Software |
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PDF, High Q Powder diffraction Analysis Software Available Software for High Q Powder Diffraction Analysis for PDF/Local Order Determination |
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Peak Find/Profiling Software for Powder Diffraction Available Software for Peak Find/Profiling Software for Powder Diffraction Data |
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Pole Figure Analysis Software Available software for Pole Figure and Texture Analysis. Includes software that performs single peak and whole pattern methods; neutron and X-ray. |
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Polyhedral Volume Calculations Available Software that Performs Polyhedral Volume Calculations |
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Powder Diffraction Data Visualisation Available software for Powder Diffraction Data Visualisation. Includes software that will display multiple patterns, do back subtraction, alpha-2 stripping, smoothing, combine/merging/averaging of datasets and other functions. |
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Powder Diffraction File Summing, Normalization and Generation of ESDs Advice on summing multiple powder diffraction files, normalizing the data to look like a fixed count time datafile, and generating the resulting ESDs on each data point. |
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Powder Diffraction: Mounting Samples in Powder X-ray Diffraction Describes the nuances of various powder packing methods for X-ray diffraction |
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Structure Solution from Powder Diffraction List of software for solving structures from powder diffraction dat (SDPD) |
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Literature References relating to Optimium Data Collection Strategies for Powder X-ray Diffraction |
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Powder Diffraction Structure Solution Pathways A hopefully growing area showing possible pathways in solving strutures from powder diffraction data with an emphasis on trying to use real examples and real data. |
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Protein Crystallography Software/Macromolecular Crystallographic Software Starting links For when small molecule software becomes too small. |
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Quantitative Clay Soil Analysis Comments giving hints on Quantitative Clay Soil Analysis |
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Quantitative Analysis using the Rietveld method and Overall temperature factor refinement Hints relating to Overall temperature factor refinement and Quantitative Rietveld Phase Analysis using Powder Diffraction |
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Reciprocal Space - Why? Discussion on why Reciprocal Space is used in Crystallography |
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Resolution in powder diffraction "delta d / d" vs "FWHM(Q) vs Q" |
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Rietveld Refinement Software List of available Rietveld Refinement Software |
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Restrained Rietveld Refinement of Organics Some suggestions and hints mainly based around using Crystals to perform DLS (Distance Least Squares) and to generate lists of retraints commands: following their input into GSAS or Fullprof |
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Rietveld and Rietveld ESD Literature Literature References relating to ESDs, Probable Error and Rietveld Analysis |
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R and fit factors for Rietveld Analysis, Refining on R-Bragg, and Powder Calibration Standards for INEL PSD (Position Sensitive Detector) Discussion and references from the Rietveld Mailing List. There is an additional page on Errors and Rietveld R Factors |
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Rietveld programs that have the ability to generate and view electron density Fourier Contour maps This includes free standing programs that can generate and view Fourier Maps if given the correction input files. |
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Scattering Factors Discussion on Scattering Factors and Scattering Factor resources |
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Search-Match Phase Identification Software Available Software for Search-Match Phase Identification of Powder Diffraction Data |
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Single crystal HKL data conversion to Pseudo-powder diffraction data List of available software for converting single crystal HKL files to Pseudo-powder patterns.(hkl2powder) |
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Single Crystal Structure Solution Software relevant to Chemical Crystallography |
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Single Crystal Structure Refinement Software relevant to Chemical Crystallography |
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Single Crystal Suites linking to multiple programs relevant to Chemical Crystallography |
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Spacegroup and Structure Transformation Software Available Software for performing Spacegroup and Structure Transformation |
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Special Crystallographic Characters in Word Hints on inserting Special Crystallographic Characters in MS-Word (e.g., p-1, p-4, etc) |
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Spray Drying and Preferred Orientation Discussion on Spray Drying for minimizing Preferred Orientation in Packed Powders |
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Stereoscopes Information for Obtaining 3D Stereo Viewing Glasses/Stereoscopes |
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Structure Conversion and Transformation Available Software for Crystal Structure Conversion, Transformation and Interconversion |
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Structure Drawing and Visualisation Available Software for Structure Drawing and Visualisation |
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Student Crystallography Links and Schools Crystallography Links Links and resources concentrating primarily on crystallographic resources for pre-university students interested in crystallography. |
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TOF (Time of Flight) Neutron Diffraction Resources and Code Programs, and hints of coding in TOF Neutron capability into programs |
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Twinning Resources for Single Crystal Diffraction List of programs and resources on the internet to assist with helping sort out single crystal twinning problems. |
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Predicting in advance the Rietveld scale factor S for a TOF powder pattern Discussion on Rietveld method Scale Factors on the Rietveld Mailing List |
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Unit Cell Refinement of Powder Diffraction Data Available Software for Unit Cell Refinement of Powder Diffraction Data |
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Variable Count Time (VCT) Data Collection for Powder Diffraction Discussions and resources based around Variable Count Time (VCT) Data Collection |
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WAP (Wireless Application Protocol) for Crystallography and Science Using WAP for Crystallgraphic and Scientific applications. Example given is providing Synchrotron Beam Status to WAP enabled Mobile Phones |
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Windows NT 4 as part of a Multi Boot PC Tips, tricks and pitfalls for installing WinNT 4 based around Ranish partition manager to create/edit partitions |
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Wine Windows Emulator for Linux to run Crystallographic Windows Programs Tips, tricks and pitfalls for compiling and installing the Wine Windows emulator on Linux. Examples and tricks on installing a variety of crystallographic Windows programs to run under Linux. |
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Diffraction X-ray Tube Life and References Discussion of X-ray Tube life, glass vs ceramic tubes and references for learning about X-ray tubes |
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Zero shift vs sample offset Discussion of Zero shift vs sample offset |