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[lammps-users] Pressure calculation
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[lammps-users] Pressure calculation


From: MD Simulation <mdsimulationgroup@...24...>
Date: Mon, 19 Jun 2017 11:12:57 -0400

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.