Thanks a lot. one question though. The difference between both references
are quite large, for Fe 2.27 --1.33. Do you have any idea about that.
Thanks again, Dan.
On Mon, 25 Jun 2007, Charles at Schwieters.org wrote:
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> Hello Dan--
>
>> Does any of you know a value for Fe or ZN atoms for MD simulations?
>> Is there a reference for that issue.
>
>
> CNS lists parameters for single atom species as:
>
> NONBonded FE 0.01 2.270 0.01 2.270
> NONBonded ZN 0.01 2.484 0.01 2.484
> {- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data
> useful in predicting metallurgical behaviour of the elements in
> binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -}
>
> NONBonded FE+2 0.01 1.336 0.01 1.336
> NONBonded FE+3 0.01 1.229 0.01 1.229
> NONBonded ZN+2 0.01 1.568 0.01 1.568
> {- from: Shannon (1976) Revised effective ionic radii in halides and
> chalcogenides, Acta Cryst. A32, 751. -}
>
>
> you might also use the charmm22 parameters.
>
> best regards--
> Charles
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