Structure determination of organic molecules from diffraction data by simulated annealing.
نویسندگان
چکیده
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).
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ورودعنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 64 5 Pt 2 شماره
صفحات -
تاریخ انتشار 2001