Pressure calculation

Hello All,

I am attempting to develop some code that uses an external quantum mechanical calculation to determine the forces acting on the atoms. I need to calculate the box pressure but I’m not sure how to go about doing that if all I have is the forces acting on each atom. I know if I had pair interactions, I could use the Virial pressure but I don’t have those. Can someone give me a little information on how pressure is calculated or a few references/keywords so I can figure this out?

Thanks for the help.

Hello All,

I am attempting to develop some code that uses an external quantum
mechanical calculation to determine the forces acting on the atoms. I need
to calculate the box pressure but I'm not sure how to go about doing that
if all I have is the forces acting on each atom. I know if I had pair
interactions, I could use the Virial pressure but I don't have those. Can
someone give me a little information on how pressure is calculated or a few
references/keywords so I can figure this out?

​which textbooks/references are you currently using as guidelines?

axel.​

Hi Axel,

As of right now, I’m not using any textbook. I have a few references for Berendsen barostat but all of these use Virial pressure. It’s easy to find references for pair interaction based pressures so if you’re able to provide some keywords or references to determine pressure from ab initio forces, it would be appreciated :slight_smile:

Thanks again!