Phys. Rev. E 64, 056707 (2001) [6 pages]Structure determination of organic molecules from diffraction data by simulated annealingReceived 22 March 2001; revised 5 July 2001; published 30 October 2001 We study simulated annealing techniques for crystal structure determination from diffraction data. We demonstrate that for this problem the efficiency of simulated annealing can be systematically improved by an iterative simulation protocol. Our approach is tested for the example of 9-(methylamino)-1 H-phenalen-1-one-1, 4-dioxan-2-yl hydroperoxide solvate (C18H19NO5). © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevE.64.056707
DOI:
10.1103/PhysRevE.64.056707
PACS:
02.70.Uu, 61.43.Bn, 42.30.Rx, 64.90.+b
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