[Ifeffit] theoretical EXAFS spectra

Mustafa Hussein mustafa.hussein86 at yahoo.com
Fri Feb 22 09:52:36 CST 2008


Dear all,
   
  I am doing a Car-Parinello MD simulation, and I want to generate an EXAFS spectrum using the MD trajectory data. I am not familiar with the realm of XAS data analysis software. I need to know what software to use (FEFF, IFEFFIT, etc, what is the difference?) and is there some interface that helps me to build input files easily (I am having very little time)? and some other plotting commands that can produce nice plots?
   
  any help is appreciated
   
  Sincerely,
  Mustafa


Mustafa Hussein Muhammad 
Independent Research Student
  Quantum Chemistry
   
  Senior Undergraduate
Faculty of Pharmacy 
Minia University 
Minia 61511, Egypt 
Cell: + (20) 10 187 6193

       
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