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

[Ping, Yuan]

If you use Matlab and have feff*.exe, I have a script that does feff
calculation for each snapshot and move all files to designated directories.
It takes about an hour to do 100 snapshots in my PC. So you need to run it
for a while.

Yuan


On 4/12/11 11:51 AM, "Francisco Garcia" <garcia.ff.000 at gmail.com> wrote:

> 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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