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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 19 Jun 2017 12:57:35 -0400



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?

axel.​

 

Thanks for the help.

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.