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

Francisco Garcia garcia.ff.000 at gmail.com
Mon Apr 11 15:18:04 CDT 2011

Dear users,

I want to compute the “average EXAFS spectra” usin 500 snapshots of
atomic coordinates from my MD simulations. The idea is to compute the
EXAFS spectra for each snapshot and then average the spectra over all
snapshots (the so-called "MD EXAFS" approach).  I know how to use
Artemis to generate the EXAFS spectrum of a single snapshot. However,
generating the EXAFS data for each of the 500 snapshots individually
will be too time consuming and messy (this is essentially a
book-keeping approach). I was wondering if there is a time-saving
strategy/script for computing the average EXAFS instead of the
snapshot-by-snapshot approach. For example, is it possible to include
the coordinates of all the snapshots in a single feff.inp file and
feed it to Artemis? Or if I have the feff.inp file for each snapshot,
is it possible to write a script for Artemis that will compute each
EXAFS spectra individually and dump them in a specified directory?

Thank you very much.

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