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Tutorials and Examples

ESPOIR GPL'd Monte Carlo Powder Diffraction Structure Solution Software by Armel Le Bail

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page]

Introduction

ESPOIR 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.

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

Tutorial run throughs and examples

[Tutorials page]
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