Correct volume of the simulation box

Marcella Iannuzzi marci... at
Fri May 29 17:42:37 UTC 2015


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.

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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