Hydration number

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1

Hi all

Does anybody know how to calculate hydration number
of ions in an aqueous solution?

I performed an MD simulation and obtained RDF curves.

Shall I do an additional calculation or LAMMPS has an option for this case?

Sincerely

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2

Hi Lu, this number should be readily available as the “coordination number” returned by compute rdf.

Giacomo

3

Thanks very much

But, what about hydration energy?
Is there any capability for this purpose?

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4

Thanks very much

But, what about hydration energy?

​rdf is purely geometrical calculation.​

Is there any capability for this purpose?

​have you looked up how this property is usually computed?
you may want to discuss with your adviser.​

​axel.​