Hi,
Can we compute pressure and energy for seperated groups ? I divided my
system into two group: a mobile and a rigid one. I got the pressure and
energy for all. I don't know what command I should use to compute the
pressure and energy just for mobile group and how to print them out.
Thanks
Ly Le
P and E are computed for all pairwise interactions, so its not
easy to separate them out. You can dump per-atom energy and stress
(related to pressure), do it for a group of atoms, then post-process
what you want by summing over those atoms.
You can compute T for atoms in a group, so you could get the
kinetic contribution to P that way.
Steve