I'm using Artemis as a front end for ATOMS and FEFF and I would like to build a simulated EXAFS spectrum based on experimental data I have. I know how to generate a simulation based on a .cif or .xyz file, but is it possible to vary parameters in these input geometries to best match the experimental?

Has someone implemented this in artemis or matlab?

thanks,

Carl
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PhD Candidate | Chemistry | MIT