What is WinGX?

Obtaining/Installing WinGX

To use Shelx97 and Sir92/Sir97 you must be a registered user of these programs. If you have not already, go to these sites and register (free for academics) and register. While at it, get the latest Sirware (sir97) which can easily link into WinGX.

To obtain the WinGX or ORTEP licence files necessary for the programs to run, fill in the web form at:

• WinGX and ORTEP Licence Form webpage: http://www.chem.gla.ac.uk/~louis/software/licenseform.html

Note: Many Email programs automatically put a .txt extension on the file. Rename these to WinGX-license and Ortep3-license without any file extension.

Installing the latest WinGX 1.64

• Installing WinGX 1.64 on Windows 95/Windows 98
• Installing WinGX 1.64 on Windows NT 4.0 (adn Win2000?)

• Installing WinGX 1.63 (and 1.64) under the Wine Windows emulator on Linux

Installing the latest Win DIRDIF 99 software

• Installing Win DIRDIF 99 on Windows 95/Windows 98
• Installing Win DIRDIF 99 on Windows NT 4.0

Installing the latest 32 bit Ortep-3 software

• Installing 32 bit Ortep-3 on Windows 95/Windows 98
• Installing 32 bit Ortep-3 on Windows NT 4.0

Starting Out and Utilities with WinGX

• Adding Custom Programs to the WinGX Menu System

• Starting Out Prior to Solving the structure, Starting Information and Determining Space Group
  • Using WinGX with Powder Diffraction Extracted Intensities for Structure Solution and Space Group Assignment - Absen, Dirdif, Shelx, Sir92

• GUI based Assembling and Reassembling Residues with WinGX

• GUI based Transforming a Cell, HKL data and Atom Positions with WinGX

• Viewing raw Nonius CCD Frame data in WinGX's KCD ImageTool

• Using Sortav in WinGX for Nonius CCD data importing and processing

• Resorting an HKL file by equivalent reflections using WinGX

Absorption Correction using WinGX

• Absorption corrections in WinGX
  • Absorption correction Tutorial at Glasgow University - by Louis Farrugia
  • Absorption correction Tutorial locate at UK CCP14 Mirror - by Louis Farrugia

• Tutorials/Run-throughs by Lachlan Cranswick (CCP14 Secretary)
  • Using Sortav in WinGX for Nonius CCD data importing and absorption correction processing

  • Advantages of Using WinGX Absorption Correction

  • XtalView and Entering Faces for the First Time

  • Analytical Face Index Absorption Correction

  • Gaussian Face Index Absorption Correction
    • Pro's and cons of Analytical vs Gaussian Face Index Absorption Correction

  • Difabs

  • Methods Analogous in ease of implementation to the above (but don't have appropriate raw data or crystal to demonstrate it):
    • Spherical,
    • Cylindrical,
    • Psi Scans,
    • Multiscan,
    • Camel Jockey,
    • XABS,
    • Shelxa

Solving Structures via WinGX

• using Shelxs97/Shelx86

• using Sir92/Sir97

• using Dirdif - Auto, Patty (for heavy atom structures)

• Solving a structure using fragment searching in Dirdif (rigid part of the molecule)

• Using WinGX with Powder Diffraction Extracted Intensities for Structure Solution and Space Group Assignment - Absen, Dirdif, Shelx, Sir92

Structure Visualisation using WinGX

• using Cameron

• Using Ortep

  • Automatically updating a modified Shelx RES file in Ortep-3

  • The Ortep-3 can also import other files such as Cameron, GSAS, LHPM/Rietica and Fullprof.
  • Be wary that Ortep cannot handle more than 96 symmetry operators and can get a bit nasty if only a single atom is present combined with a very high symmetry spacegroup. (e.g., Fe metal)

• Using Platon for Windows (Pluton mode and ORTEP ADP mode)

Structure Refinement via WinGX

• Automatic backup of previous Shelx RES files using WinGX

• using Shelx97

• Refer also to Structure Visualisation using WinGX

• Running Platon's Squeeze Option within WinGX - then refining on the Squeezed HKL file
  "SQUEEZE: An effective cure for the disordered solvent syndrome in crystal structure refinement."

• Spawning Crystals within WinGX

• Installing and Spawning the GPL'd Xtal suite within WinGX

SXGRAPH Graphical User Interface over Shelxl

• Using SXGRAPH to manipulate and trip and fragment, then Solve the structure of Cimetidine using Dirdif fragment searching

• GUI based Assembling and Reassembling Residues with WinGX/SXGRAPH

• GUI based addition and refinement of hydrogens

• Runthrough of refining an inorganic structure using the SXGRAPH interface

• GUI based auto-building of a partially completed structure using the SXGRAPH Program

• GUI based turning on and off of atomic position and thermal parameters in Shelxl via SXGRAPH

Hydrogen Calculation, Placement and Refinement Options via WinGX

• Manually using Shelxl via editing INS and RES files.

• GUI based addition and refinement of hydrogens

• GUI Win XHYDEX "potential energy search" for hydrogens with GUI based generation of constraints. Including Graphical output of Potential energy contour plots.
  (ported from Guy Orpen's code)

• GUI Win CalcOH for calculation and placement of water based hydrogens
  (ported from Mario Nardelli's code)

• As part of structure refinement from powder diffraction data: Add Calculated Hydrogens to Cimetidine using Shelxl97 via SXGRAPH and the WinGX Single Crystal Suite

Photorealistically Rendered Structure Output using WinGX

• The following do not show WinGX rendering at its best, refer to the Gallery at Louis Farrugia's site - [Home Site | CCP14 UK Mirror | CCP14 Canadian Mirror | CCP14 Australian Mirror]

• Standard Rendered ORTEPS

• Standard Rendered ORTEPS with transparent Van Der Waals spheres

• Creating Rendered Space Filled - Van Der Waals spheres

• Creating Photo Realistically Rendered Rod Structures (no ball atoms)

• Creating Rendered Structures using Ortep-3 and Povray - with Rendered Atom Labels

Fourier Contour Map Generation and Viewing using WinGX

• Quickly Generating a Slant Plane Difference Fourier Electron Density Contour Map on an Atom of Interest

• Generating and Viewing a 3 Atom Slant Plane Contour Fourier Map
  (You can to an H K L based Slant Plane Fourier but putting in 3 dummy atoms that can be used to define the plane)

  [Play an Fobs Slant Plane GIF ANIMATION emulating the WinGX Contour movie Facility - 112kB]

• Generating and Viewing a 3D (Beevers-Lipson) Contour Fourier Map

  [Play an Fobs 3D Beevers-Lipson GIF ANIMATION emulating the WinGX Contour movie Facility - 230kB]

• Hint for looking at Fobs and Fdif side by side (using windows ALT TAB), generate the Fobs then place the *.ins and MAPFILE in a subdirectory, then generate an Fdif and do the same. Run two instances of WinGX, one on the Fdif, the other on the Fobs, and you can compare frames.

Quality Checking of the Structure using WinGX

• Fourier Based methods

• Running Platon's Squeeze Option within WinGX - then refining on the Squeezed HKL file
  "SQUEEZE: An effective cure for the disordered solvent syndrome in crystal structure refinement."

• Platon's ADDSYM: An example of why Platon/Addsym should be considered a mandatory program for all crystallographers

• CIF validation tools: IUCr or Platon based.

• Geometry checking options:
  GUI WinPARST Geometrical Calculations (ported from Mario Nardelli's code), etc.
  GUI WinGEOM, Geometry Calculations and Publication Tables.

• Using Platon and it's Utilities (Addsym, Newman, Void, Newsym, etc0

• GUI WinSYMMOL - Program for the Symmetrisation of Groups of Atoms (ported from the program by Tullio Pilati and Alessandra Forni)

• GUI WinIDEAL - Least squares fitting of two fragments.

• GUI WinWTANAL - Weighting Scheme Analysis

WinGX for solving on Powder Data

• Using WinGX with Powder Diffraction Extracted Intensities for Structure Solution and Space Group Assignment - Absen, Dirdif, Shelx, Sir92