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

Francisco Garcia garcia.ff.000 at gmail.com
Tue Apr 12 13:51:51 CDT 2011

Dear Anatoly,

Thank you very much for your reply. Unfortunately, your PRB references
did not solve my problems. I am trying to reproduce the results of
Cauet et al [J. Chem. Phys. 132, 194502 (2010)]. I basically have over
500 snapshots of a single Zn2+ ion (absorbing atom) in water (O atoms
are the scattering atoms). I have the feff.inp file for each snapshot
ready for Artemis. I basically want an efficient way to obtain the
chi(k) of data for each snapshot and average the chi(k) as opposed to
loading the feff.inp files one by one. Specifically a sample
script/example will be of imense help. I could not find much
information in the Artemis user manual. I must also state that I am an
EXAFS novice so a step by step explanation will help me a lot.

Thank you very much.

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