Hi all,
Due to the continuous improvement of the lammps code, I'm lost to the
applied systems whose thermal conductivity can be calculated the
"compute heat/flux" command. So can anybody give a clear comment on
using "compute heat/flux" to calculate the thermal conductivity?
Can this command be used to calculate the thermal conductivity of a
system including the bond, angle and dihedral interactions?
Thanks!
Dongshan
The compute heat/flux doc page describes how to compute kappa
in gory detail. And it has this comment:
IMPORTANT NOTE: The compute pe/atom and compute stress/atom commands
have options for which terms to include in their calculation (pair,
bond, etc). The heat flux calculation will thus include exactly the
same terms. Normally you should use compute stress/atom virial so as
not to include a kinetic energy term in the heat flux. Note that
neither of those computes is able to include a long-range Coulombic
contribution to the per-atom energy or stress.
which answers your question below.
Steve