[Ifeffit] Is it possible to use ATOMS to solve this problem?
Bruce Ravel
bravel at bnl.gov
Tue Nov 5 10:44:00 CST 2013
Possibly helpful:
https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples
Particularly this page:
https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples?slide=11
B
On 11/05/2013 10:46 AM, Matt Newville wrote:
> Hi Aderson,
>
>
> On Tue, Nov 5, 2013 at 8:16 AM, Áderson Miranda <aderson.mir at gmail.com
> <mailto:aderson.mir at gmail.com>> wrote:
>
> Dear Prof. Newville,
>
> I am a PhD. student from Brazil and I am trying to use ATOMS to a
> solve a particular problem in my thesis. I would like to generate a
> big cubic unitary cell with a S2O3 molecule surrounded by six water
> molecules in the center of cell and to put heliums atoms in their
> six vertices.
>
> I have all the atoms positions optimized to my problem, except by
> the helium atoms, that I want to place in a enough distance to have
> only one molecule of S2O3 surrounded by water in the simulation of
> EXAFS. I tried to insert the data in atoms and generate an input for
> the simulation of EXAFS. I was not successful in my try, so is it
> possible to construct this kind of cell and simulating the "EXAFS"
> for this specific problem?
>
> Sincerely,
>
> Áderson Miranda
>
> Yes, it should be possible to do this. It would be most helpful to see
> what you've tried and what worked and what did not. It's not obvious
> to me that helium will give a noticeable contribution to the EXAFS, but
> it's worth being able to calculate.
>
> I am using the Ifeffit mailing list to respond to this mail, as many
> people reading this have extensive experience constructing such
> molecular coordinates.
>
> --Matt
>
>
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--
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973
Homepage: http://xafs.org/BruceRavel
Software: https://github.com/bruceravel
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