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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

Automatically updating a modified Shelx RES file in Ortep-3

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

In the latest 10th December 2001 versions of WinGX and Ortep-3, it is possible to have Ortep-3 automatically update the RES file so you can instantly see the state of the ORTEPs from the most recently cycle of refinements.

First, under File, System, Preferences, set the Ortep-3 properties to Read RES file on starting.

Setting up the Ortep-3 loading preferences within WinGX

Now while refining a structure with Shelxl97 within WinGX, load up the RES file into Ortep-3. (this can be quickly done by click on the Ortep-3 Icon in the Icon bar of WinGX)

In the following screen dump, the structure has been refined Isotropically.

Ortep-3 can also be sized as a window and it will rescale accordingly.

Loaded up a Shelx RES file into Ortep-3

Ortep-3 windowed

For this example, using your preferred method, either directly editing the Shelx RES file or using the SXGRAPH GUI Shelx editor, set the atoms isotropically.

Refining the atoms isotropically using Shelxl97

Refining the atoms isotropically using Shelxl97

At the completion of the refinement cycles, Ortep-3 will automatically load the new RES file so you can quickly examine the state of the newly refined ORTEPs visually.

Shelx RES file auto-loaded into Ortep-3

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