How are the simulated powder diffraction patterns calculated?
The calculation used to simulate powder diffraction patterns in Mercury is fundamental thus no one algorithm exists, rather a serious of steps need to be taken based on the theories of how X-rays interact with 3-D lattices. The publication “Fundamentals of Crystallography” by C. Giacovazzo, H. L. Monaco, D. Viterbo, F. Scordari, G. Gilli, G. Zanotti, M. Catti by Oxford University Press and the IUCr (ISBN 0 19 855578 4) gives a good overview of the steps required to generate a simulated powder diffraction pattern. Can I use my existing style settings with Mercury 2.2? For reasons outside of our control, Mercury 2.2 unfortunately cannot read any settings saved by earlier versions of the program. This is most likely to affect users who have used the Style Manager to edit Mercury’s default display styles, or to add new named styles of their own. Before uninstalling the previous version of Mercury, users who want to retain their customised styles should run the old Mercury, select Display,
Related Questions
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