Hi, Over the weekend while I was out of town, there was an interesting discussion anout the strange things people do with Atoms to generate feff.inp files from lists of atomic coordinates. Some of the discussion centered around some sort of "molecule mode" which, frankly, I'm not sure I understand. I am curious what kinds of structural data people are converting to feff.inp form using the odd-ball techniques that Scott, Juraj, and Anatoly mentioned. Are you using data in the form of the Protein Data Bank? If your data comes from other sources, can you tell me which sources. The reason I'd like to know what resources people are using for their structural data is that I feel I can write a better tool for doing this if I know more about where the data is coming from. For instance, Protein Data Bank files have a specific grammer associated with them. That makes it a lot easier to write an intelligent tool that will generate feff.inp files that are correct. To my mind, a tool that attempts to generate feff.inp files from arbitarily formatted lists of atomic coordinates will likely be fragile in the sense that it will require considerable intervention by the user. So, I would like to hear from your folks about where you get your non-crystallographic structural information. The more input I get, the more likely that a truly useful tool can be incorporated into Artemis. B -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/