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CCP14

Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

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

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [WinGX Tutorial Index] | [SXGRAPH Tutorial Index]

Assuming DIRDIF is also installed, SXGRAPH provides an easy interface to auto-build a partially completed structure to near completion. This is done using the PHASEX function available in DIRDIF.

(A caveate is that the crystal contents of the cell should be described correctly)


Running the auto-building Phasex option within SXGRAPH

Within WinGX (once you have a trial structure) run SXGRAPH by selecting the SXGRAPH ICON to (in the case of tetracycline) which brings up the following screen.

Running SXGRAPH


Again assuming DIRDIF for Windows has also been installed, select Refinement, Run PHASEX to start and try auto-building the structure.

PHASEX is Running


In Phasex/Dirdif, select File, Exit and the resulting structure should then appear in the SXGRAPH window. Of course the structure still has to be inspected and refined further.

Now continue on with the structure refinement as per normal.

Auto-Built crystal structure


[Tutorials page] | [WinGX Tutorial Index] | [SXGRAPH Tutorial Index]

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