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.
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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.
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Turning off/on atomic co-ordinate and thermal refinement in Shelxl via SXGRAPHVia the menu, select Model, SXGRAPH; or click on the SXGRAPH Icon.
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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.
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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.
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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.
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