Structure determination of organic molecules from diffraction data by simulated annealing

Hsiao Ping Hsu, Academia Sinica Taiwan
Ulrich H.E. Hansmann, Michigan Technological University
Simon C. Lin, Academia Sinica, Institute Of Physics

Abstract

Simulated annealing techniques were applied to crystal structure determination of organic compounds from diffraction data. The results show the feasibility of such an approach. Using a simple iterative annealing protocol, the correct structure of the test molecule was found in all cases.