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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: daness on October 06, 2021, 07:20:55 AM

Title: virial (pressure) calculations
Post by: daness on October 06, 2021, 07:20:55 AM

Dear All,
I have problem with pressure (virial) calculation. My task is quite different than normal. In my case I have total forces Fk  on particle k (treated as the sum of all the forces from the other particles j in the system). I have that information from external program (e.g. CP2K), off course I have also atoms positions all k particles. My question is how can I calculate a virial component (pressure) with that?

Thank you!