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

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