Restrained refinement in GSAS: setting up an EXCEL spreadsheet
CCP14 based tutorial and example files at : http://www.ccp14.ac.uk/solution/gsas/restrained_inorganic.html
Create GSAS script commands in EXCEL and save into txt MACRO files for importing into GSAS.
- (if applicable - model in arbitrary co-ordinates)
- Structure co-ordinates (if applicable - generated from previous model)
- Crystals (Watkin, Cooper, et al) structure co-ordinates for generating bond restraint lists for conversion by Scott Belmonte’s “coue” software into GSAS macro format.
- Crystals: http://www.xtl.ox.ac.uk/
- Coue: http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/
- Atom constraints
- Total cell contents and/or charge balance constraints
- If applicable, other scripts for controlling GSAS