RMCPROFILE

RMCProfile is a fortran implementation of the reverse Monte Carlo (RMC) algorithm as developed originally for the RMCA code of McGreevy and Pusztai. At its heart, RMCProfile provides a means of converting PDF data into an atomistic model of local structure. Whereas the focus of RMCA was on disordered materials, RMCProfile extends this capability to disordered crystalline materials.

The current version of RMCProfile results from a collaboration between scientists at ISIS, Queen Mary London, NIST and our group here at Oxford. The code is now capable of fitting simultaneously a number of different data types (neutron and X-ray total scattering functions, Bragg profiles, EXAFS spectra, and even single crystal diffuse scattering).

The program was written primarily by a core team consisting of Matt Tucker and Dave Keen (ISIS), Martin Dove (QMUL) and Andrew. Further details, including instructions of how to download the code, are given at the website below.

>> http://www.rmcprofile.org/

>> RMCProfile: Reverse Monte Carlo for polycrystalline materials. J Phys: Condens Matt 19, 335218 (2007)

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