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Re: [lammps-users] Could lammps calculate the stress tensor based on intermolecular interactions
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Re: [lammps-users] Could lammps calculate the stress tensor based on intermolecular interactions


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 13 Nov 2017 10:37:19 -0500



On Mon, Nov 13, 2017 at 8:59 AM, 1185201182 <1185201182@...1497...04...> wrote:
Dear lammps users
I am wondering if there is  a way to calculate stress tensor based on  intermolecular. I have read the manual the compute stress/tally command is able to calculate the stress tensor based on  intermolecular for the system without 
no bonds, no Kspace, and no manybody interactions. But my system has bonds and Kspace, so is there any ways to do that?

​compute pressure and compute stress/atom allows you to select which components contributing to the total virial to include (or not).​
compute pressure collects the total data and is already divided by the volume of the simulation cell, while stress/atom is per atom data and not divided by volume.

axel.

 


Fan Li

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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.