Setting up a Restrained Rietveld refinement of > 300 atom polymeric inorganic structures in GSAS
Initial problem is setting everything up and the control of the refinement.
But need the flexibility to change as you may only find new information while refining the structure. (change of spacegroup being the most obvious)
- Eric Dowty’s shareware Cryscon can be very quick and effective for transforming structures from one cell and spacegroup to another. http://www.shapesoftware.com/#anchor_cryscon
One solution is to use a spreadsheet program that allows for flexibility and extendability (MS-EXCEL for Windows)