Francisco, As Matt said, Feff is clumsy for this purpose and Artemis is not at all up to this task. I want to point out that the papers the Anatoly and Viktor referenced are all method development papers. That is, the best way of marrying an MD calculation with Feff calculations is still an open problem. I fear it was a bit of wishful thinking that there might have been a simple solution to what you want to do. Matt's suggestion of wrapping a bunch of Feff calculation up in something like a shell script is a pretty good solution and not so hard to implement. I am actually hard at work on yet a different solution to the MD+Feff problem in collaboration with the authors of the Riscioni paper that Anatoly mentioned. It is part of my ongoing effort to replace the current Athena and Artemis -- the new code is called Demeter (http://cars9.uchicago.edu/ifeffit/Demeter). Demeter will be ready soon for widespread use, although the MD components will remain pretty unpolished when I make the first official release. Regards, B On Tuesday, April 12, 2011 02:51:51 pm Francisco Garcia 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. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/