[Ifeffit] Strategy to obtain cofigurationally averaged EXAFS from MD simulations

[vikrai at comcast.net]

Calculations of EXAFS averaged over an atomic configuration which may include up to a few tens of thousands atoms was implemented into the PMCProfile code for reverse Monte Carlo refinement of atomic configuration. Application of this approach to perovskite-like crystals was published in Krayzman, Levin et al. J. Appl. Cryst. 42, 867-877 (2009). The code and service routines can be downloaded from the NIST web-site 

http://www.nist.gov/mml/ceramics/structure_determination/rmcprofile-utilities.cfm 

Victor Krayzman 

Ceramics Division. MML. NIST 

victor.krayzman at nist.gov . 
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