Hi Carl,
I'm not sure what level you were asking your question from. Bruce provided an
answer to one interpretation of the question.
If the question is, however, has anyone written an automated script that
allows the user to choose parameters given to ATOMS as fitting parameters for
all space
Yes, it is possible to vary atomic positions in the fitting process and
evaluate their effect on the fit, or just use them as adjustable parameters in
the fit as any other fitting variables.
This process was historically started by Yizhak Yacoby (see papers from his
group in the 1990s), who
Hi All,
As Scott, Bruce, Anatoly have said, it is certainly possible to map certain
crystallographic distortions to local structure, and so predict the effect
on EXAFS, and model EXAFS in terms of those distortions.
But to be clear for the original question, EXAFS is inherently a local
structure
I wonder if what he was asking about is an automated way of mapping the
position parameters for a given space group, that is, fractional atomic
coordinates as listed in a .cif, onto
the various path distances. As it is now, it's impractically hard to do it
except for very simple cases. Maybe
Dear Carl,
The short answer is yes, but it takes a little bit of effort.
One method is to actually figure out how stretching the c-axis impacts the
lengths of each path geometrically, and then use the functions determine to
express the delr's of each path in terms of the change in c. This
Hi Matthew,
On Thu, May 29, 2014 at 11:18 AM, Matthew Marcus mamar...@lbl.gov wrote:
I wonder if what he was asking about is an automated way of mapping the
position parameters for a given space group, that is, fractional atomic
coordinates as listed in a .cif, onto
the various path
Hi Scott,
Thanks a lot for the insight. It seems like it'll take a bit of work, but
I'm happy to hear it's doable.
best,
Carl
On Thu, May 29, 2014 at 12:54 PM, Scott Calvin scal...@sarahlawrence.eduwrote:
Dear Carl,
The short answer is yes, but it takes a little bit of effort.
One method
