Bruce, 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.
Thanks, - Eva
SF4-1EYT.pdb
Description: SF4-1EYT.pdb
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