Dear lammps users,
The “compute stress/atom” command claims that the calculated per-atom array values will be in pressure*volume units.
For a pure liquid, the “volume” is the volume of the simulation box.
But now I’m working on a problem of a carbon nanotube embedded in liquid.
If I want to get the stress of the liquid, I need to know the “volume”.
Is the “volume” still the volume of the simulation box? Or should I exclude the volume of the carbon nanotube?
I’m looking forward to having your help.