23 Apr
2012
23 Apr
'12
1:20 p.m.
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@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