Building a teaching course around crystallographic freeware
Main aim of this talk
Notes Free Zone - they are on the web - http://www.ccp14.ac.uk/poster-talks/aca2001/
Why bother considering a variety of modern software? (1 of 4)
Why bother considering a variety of modern software? (2 of 4)
Why bother using and teaching a variety of modern software? (3 of 4) - Crystallographic Weaponry 101
Why bother using freely available software? (4 of 4)
Agenda for Some Examples
Hopefully Platon / System S demonstration worked! - (Ton Spek - http://www.cryst.chem.uu.nl/platon/)
Platon / System S for UNIX / Linux / FreeBSD - (Ton Spek - http://www.cryst.chem.uu.nl/platon/)
Gretep structure plotting / symmetry - (by Jean Laugier and Bernard Bochu) - (http://www.ccp14.ac.uk/tutorial/lmgp/)
Gretep: Showing symmetry operators (1)
Gretep: Showing symmetry operators (2)
Gretep: Each fragment with a different colour
If time limited: more chance to get your points across to students if examples are interactive
Scatfac for interactively investigating scattering factors (http://www.ccp14.ac.uk/tutorial/lmgp/)
Dispano for Anomalous Scattering factor display (http://www.ccp14.ac.uk/tutorial/lmgp/)
Poudrix powder pattern calculation - With Anomalous Dispersion - (Brenann and Cowan or Sasaki) - (http://www.ccp14.ac.uk/tutorial/lmgp/)
PowderCell powder pattern calculation - (by Werner Kraus and Gert Nolze) - (http://www.ccp14.ac.uk/tutorial/powdcell/)
PowderCell - interactively moving atoms (1 of 3) - (http://www.ccp14.ac.uk/tutorial/powdcell/)
PowderCell - interactively moving atoms (2 of 3) - (http://www.ccp14.ac.uk/tutorial/powdcell/)
PowderCell - interactively moving atoms (3 of 3) - (http://www.ccp14.ac.uk/tutorial/powdcell/)
XFIT Peak Profiling - by Alan Coelho and Bob Cheary - (http://www.ccp14.ac.uk/tutorial/xfit-95/)
XFIT Peak Profiling - 1 of 4 - Load Data
XFIT Peak Profiling - 2 of 4 - Zoom up
XFIT Peak Profiling - 3 of 4 - Insert Peaks
XFIT Peak Profiling - 4 of 4 - Fit Peaks (auto-Marquardt damping)
Crysfire Powder Indexing - Robin Shirley (http://www.ccp14.ac.uk/tutorial/crys/)
Chekcell GUI indexing helper - Laugier & Bouchu (http://www.ccp14.ac.uk/tutorial/lmgp/)
Chekcell - Systematic Absences and space group possibilities - Laugier & Bouchu (http://www.ccp14.ac.uk/tutorial/lmgp/)
Chekcell - Systematic Absences - Scrolling down the spacegroups C2/M (1 of 5)
Chekcell - Systematic Absences - Scrolling down the spacegroups P2/C (2 of 5)
Chekcell - Systematic Absences - Scrolling down the spacegroups C2/C (3 of 5)
Chekcell - Systematic Absences - Scrolling down the spacegroups I2/C (4 of 5)
Chekcell - Systematic Absences - Scrolling down the spacegroups P21/A (5 of 5)
Chekcell - Systematic Absences - conditions for P21/A within Chekcell
WinGX for Windows single crystal suite - Louis Farrugia: http://www.chem.gla.ac.uk/~louis/software/
WinGX for Windows single crystal suite - Families of programs included/linkable with WinGX
WinGX for Windows single crystal suite - Absorption Correction
WinGX for Windows single crystal suite - Structure Solution
WinGX for Windows single crystal suite - Refinement - Shelxl 97
WinGX for Windows single crystal suite - Hydrogen Addition options
WinGX for Windows single crystal suite - Easy Interlinking with Ton Spek�s Platon
WinGX for Windows single crystal suite - Fourier Electron Density Contour Maps
WinGX for Windows single crystal suite - Structure Plotting
WinGX for Windows single crystal suite - Validation and Structure Checking
Crystals for Windows single crystal suite - David Watkin, Richard Cooper, et al.: http://www.xtl.ox.ac.uk/
Guided structure refinement using Crystals - Import Shelx INS file of structure solved by DIRDIF
Guided structure refinement using Crystals
Guided structure refinement using Crystals - Have now refined atom positions Isotropically
Guided structure refinement using Crystals - Have now refined atom positions anisotropically
Guided structure refinement using Crystals - Automatic Hydrogen Addition
Interrupt the Guided Refinement in Crystals - Manual Hydrogen Addition - 1 of 2
Interrupt the Guided Refinement in Crystals - Manual Hydrogen Addition - 2 of 2
Interrupt the Guided Refinement in Crystals - Generating Fourier maps and Marching Cubes for Windows
Guided structure refinement using Crystals - Checking Extinction
Guided structure refinement using Crystals - Optimize weights
Guided structure refinement using Crystals - Validate Structure
Guided structure refinement using Crystals - Validation via Cambridge database: geometry checking
Validation using Crystals - Cambridge database geometry check (1 of 4)
Validation using Crystals - Cambridge database geometry check (2 of 4)
Validation using Crystals - Cambridge database geometry check (3 of 4)
Validation using Crystals - Cambridge database geometry check (4 of 4)
Validation: Platon for UNIX and Windows - Ton Spek: http://www.cryst.chem.uu.nl/platon/
Platon: Validation - Why Bother teaching this?
Platon�s Addsym: Structure Published in 1997 - P1 - Triclinic: 42 non-H atoms
Platon�s Addsym: Correction Published in 1999: - C2 - Monoclinic: 22 non-H atoms
Platon�s Addsym: Press of a button: 2000: - FDD2 - Orthorhombic: 11 non-H atoms - (Short Communication Abstract: "P1 or P-1? Corrigendum", Acta Cryst B56 (2000) 744 from Richard E. Marsh)
Bonus Personal Rant: Need for the teaching of competent computer and OS skills!
Things to consider: Adding Computer skills and Programming to teaching courses.
Summary
Email: [email protected]
Home Page: http://www.ccp14.ac.uk/poster-talks/aca2001/
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