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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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