[Ifeffit] graphics and fit

Stefano Ciurli stefano.ciurli at unibo.it
Thu May 13 05:30:37 CDT 2004


Hello,

just a thought: wouldn't it be nice to be able to read the feff.inp 
file directly into a simple molecular graphics program in order to 
see if the used coordinates contain any error? Maybe it is possible 
already and I am not aware of it. I understand that the program is 
mainly used by material scientists, but for us working with 
biological samples of metalloproteins it would be nice.
Another suggestion: I know that Excurve is able to treat the 
histidine rings as a unity, and when performing the fit that program 
is able to maintain the ring rigid while fitting the distance between 
the metal and the imidazole ring of the histidine. How can I do that 
simply using your suite?

Stefano
-- 
____________________________________________

Stefano Ciurli
Professor of Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone:	+39-051-209-6204
Fax:	+39-051-209-6203

"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI


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