IntroductionESPOIR is a Monte Carlo based Powder Diffraction Structure Solution Software by Armel Le Bail. It uses a Le Bail (Fobs) HKL file as raw data but can reconstitute this into a "pseudo powder pattern file" to take into account peak overlap. Freely moving unconstrained atoms as well as rigid bodies can be used. It comes with a program called prespoir that will prepare the ESPOIR input files. Binaries exist for MS-Windows and Linux; as well as Fortran source code that can be freely modified and installed on any required system.
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Downloading and Installing
For windows, just download the ZIP file and install into any directory (normally c:\espoir) and put this directory as part of the directory searc path. For Linux, extract into your favourite executable directory (normally /usr/local/bin)
It is also possible to get the Windows version of ESPOIR running under Linux
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Tutorial run throughs and examples
Solve the structure of Cimetidine using ESPOIR with bond restraints
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