Is there a way to compute the average kinetic energy of a select group of atoms during a simulation?
Thanks,
Annie
Is there a way to compute the average kinetic energy of a select group of
atoms during a simulation?
sure there is. remember that LAMMPS is a toolkit. you have a command
to define a group, a command to compute the kinetic energy per atom, a
command to sum over a group of atoms and a command to average over
time.
axel.