[Ifeffit] Demeter

Vanamee, Eva eva.vanamee at mssm.edu
Sun Apr 22 16:06:07 CDT 2012


Demeter is a wonderful program and the GUI is beautiful! I am old enough to remember the time when we were doing things by commands.
I am also rusty and have not done EXAFS in years. 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

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