The Crystals single crystal refinement suite can now be spawned from
within WinGX. This will make Crystals users happy. But it can also mean
that structures can be easily refined in both Shelxl and Crystals for
cross validation purposes.
A few caveates on how the present WinGX implements this:
- A subdirectory called wincrys is created to house the Crystals files
- Files titled shelx.hkl, shelx.res and IMPORT are copied
over into this directory.
- The easiest way to get Crystals working is to type via the Crystals command line: #use import.
This will then read the IMPORT file with the structural information generated by WinGX.
- When spawning Crystals again from within WinGX, it will use the DSC file
and will not copy an updated version of the HKL, RES or IMPORT file.
If you want to start refining from scratch using Crystals using the latest version of
the Shelx RES file, delete the "wincrys" directory and respawn crystals from within WinGX.
If you want to use a different HKL file (perhaps having different absorption
correction); use the Crystals import Shelx HKL facility.
If you haven't already, make sure an up to date version of Crystals has been installed.
WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.
WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.
