October 16, 2021, 01:27:37 PM
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Topic: virial (pressure) calculations  (Read 148 times)

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Offline daness

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virial (pressure) calculations
« 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!

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