Correct volume of the simulation box

[Marcella Iannuzzi]

Hi 

you could run many NVT simulations at different volumes, monitoring the 
internal stress tensor, to find the volume that corresponds to almost zero 
internal pressure. It does not sound a very efficient approach, though.
regards
Marcella

On Friday, May 29, 2015 at 7:10:13 PM UTC+2, bharat wrote:
>
> Hello everyone,
> Is there any other way to find a correct volume of the simulation box 
> without NPT calculations? I am adding an ion in a water box and need to 
> know the correct volume (there is no real volume of ion in the literature).
>
> Sorry if question is so obvious. 
>
> Best regards,
> Bharat
>
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