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?
Fan Li
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.