[lammps-users] Fix heat command


I am using fix heat command to calculate thermal conductivity of carbon nanotubes with periodic boundary conditions along the axis. I want to know if we need to use a factor of 2 in the denominator of equation calculating the thermal conductivity.

I mean in the following equation, K = (heat added & removed)/(Area*temperature gradient), do we need a 2 in the denominator??


Paul - do you want to respond to this? If it is
like the Muller-Plathe methods (fix viscosity) then
there might be a factor of 2 needed for periodic
symmetry (if heat is flowing in 2 directions).


Similar to the MP method, the factor of 2 is needed to account for heat flow in both directions.