[Ifeffit] Demeter

Bruce Ravel bravel at bnl.gov
Mon Apr 23 08:20:21 CDT 2012


> Is there an easy way to convert a PDB file into a feff.inp file? I
> am working on a protein with a [4Fe-4S] cluster. I have generated a
> PDB file with just the iron-sulfur cluster in it. File attached. I
> am having a hard time with ATOMS, even when I use a single Fe atom
> placed at the origin.

Eva,

See the "Molecule" section of the "noxtal.pdf" file at 

  https://github.com/bruceravel/XAS-Education/downloads

B

-- 

 Bruce Ravel  ------------------------------------ bravel at 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/ifeffit/Demeter



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