free chemist
of the hour:
Reinhard Maurer
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OS: Linux, Windows
License: Freeware
Espoir is a reverse Monte Carlo and pseudo simulated annealing code for ab initio crystal structure determination, either from "scratch" (from a completely random starting model) or by "molecule location" (analogous to the Molecule Replacement method), fitting either to the structure factors amplitudes "|Fobs|" extracted by powder diffractometry or to single crystal data (not any potential needed). This is a "last chance" program which we recommend to use only after failing with classical methods (Direct and Patterson methods).
http://www.cristal.org/sdpd/espoir/
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