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Re: [lammps-users] Pressure calculation
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Re: [lammps-users] Pressure calculation

From: MD Simulation <mdsimulationgroup@...24...>
Date: Mon, 19 Jun 2017 13:05:13 -0400

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 :)

Thanks again!

On Mon, Jun 19, 2017 at 12:57 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Mon, Jun 19, 2017 at 11:12 AM, MD Simulation <mdsimulationgroup@...24...> wrote:
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?



Thanks for the help.

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.