Materials Science Forum, Vol.378-3, 65-70, 2001
ESPOIR: A program for solving structures by Monte Carlo analysis of powder diffraction data
A direct-space program (ESPOIR) for the crystal structure solution of small molecules, from powder diffraction data. is developed under the GNU Public License. The program allows solving the structures of the two samples distributed during the Structure Determination by Powder Diffractometry Round Robin (SDPDRR) : the tetracycline hydrochloride and a cobalt-amine. Three calculation modes are possible, either locating up to 4 different molecule fragments, or starting from a set of randomly distributed atoms, or mixed approaches.
Keywords:molecule location;Monte Carlo;powder diffraction;scratch;simulated annealing;structure solution