Structure determination of organic molecules from diffraction data by simulated annealing.
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).
Hsu
H P
HP
Computing Centre, Academia Sinica, Nankang, Taipei 11529, Taiwan.
Hansmann
U H
UH
Lin
S C
SC