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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

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

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

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

SXGRAPH allows you to easily fix or refine atomic co-ordinates and thermals in Shelx. This can be handy if you have a large structure where you want to fix one part of the structure so you can quickly concentrate on another part. (e.g., looking for and refining a template molecule inside a large framework).

The following shows you how easy this is in SXGRAPH.


Turning off/on atomic co-ordinate and thermal refinement in Shelxl via SXGRAPH

Via the menu, select Model, SXGRAPH; or click on the SXGRAPH Icon.

Clicking on the SXGRAPH Icon

SXGRAPH is running


In the following, we will select just the Al and P atoms and fix them. Leaving the Oxygen atoms to refine.

Select the Al and P atoms using the SXGRAPH top menu bar and Select, All Type, P then Select, All Type, Al.

Selecting Atoms


Moving the mouse cursor on top of a selected atom.

Click Right Mouse Button to bring up the Change Group Properties menu and click on the Restraints tab.

Click on the Fix all positional parameters for atoms in group and Fix all thermal parameters for atoms in group.

Done, now save the Shelx INS file and refine until happy.

Fixing atoms


Fixing or unfixing all atoms is just as easy. In the case of fixing all atoms.

Using the SXGRAPH top menu bar and Select, All Atoms

Moving the mouse cursor on top of a selected atom.

Click Right Mouse Button to bring up the Change Group Properties menu and click on the Restraints tab.

Click on the Fix all positional parameters for atoms in group and Fix all thermal parameters for atoms in group. Done, now save the Shelx INS file and refine until happy.

All atoms selected

All atoms now fixed


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

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