PPT Slide

GSAS: Getting > 1600 bond restraints in a GSAS happy format Use Scott Belmonte’s COUE software to convert the Crystals restraints into GSAS format

• Run Scott Belmonte’s GPL’d COUI program

• http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/coue/

• It is possible to do Ca* to O* mass defining of restraints in GSAS’s EXPEDT program but this method gives you complete control to easily make changes and then reinsert the restraints and know what is going on.

• Show due care as problems can occur with restraints not being inserted (or wrong atoms) due to search distance (k l s d f in expedt).

Now in GSAS Macro format

I 2.300000 0.101000 2 163

Y

I 2.300000 0.101000 2 169

Y

I 2.300000 0.101000 2 175

Y

I 2.300000 0.101000 2 218

Y

I 2.300000 0.101000 2 223

Y

I 2.300000 0.101000 2 229

Y

I 2.300000 0.101000 4 170

Y

etc, etc, etc, etc

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