[Ifeffit] P 1 space group

[Bruce Ravel]

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 at anl.gov

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