I also need to calculate theoretical ND powder patterns, using ToF data. I am an avid user of GSAS, but I am unsure how to use it to just calculate theoretical patterns, without reading in a histogram. I would also like to know if there is a way to obtain a list of the calculated reflections; d-spacings, hkl, intensities...., as I need to compare various models, wrt the intensities. So far the best option I have found for calculating theoretical ND patterns is to use "Crystallographica", but I am still at the early stages of trying it out. Caroline Caroline Kirk Solid State Research Group Department of Engineering Materials University of Sheffield Sir Robert Hadfield Building Mappin Street Sheffield S1 3JD Telephone: 0114 222 5976 E-mail: [EMAIL PROTECTED]
