[lammps-users] thermal conductivity using green kubo

dear lammps users,

i would like to use the green kubo relations to calculate the thermal conductivity of carbon nanotubes.for this is am using the airebo potential.i dont think the compute is not compatible with airebo.is it possible to modify the code to make it compatible?if so wat r the functions i have to modify in the compute heat/flux code??

thanking you


Someone will have to define what heat flux means for a many-body
potential. The deficiency isn't in compute heat flux, but in all the
manybody potentials which don't know how to interpret that

I will say, that in general, I think this is a bad idea (or at least a lot
of work), to derive and implement this for every hairy many-body
potential in LAMMPS - I suggest people look at using an
alternate (but essentially equivalent) method, used by fix
thermal/conductivity, to compute kappa for these kinds of systems.