Dear Steve,

I am using fix thermal/conductivity command and fix ave/spatial command to calculate thermal conductivity of carbon nanotubes with non-periodic boundary conditions along the axis.

I want to know if this method can be used in calculating the thermal conductivity of a finite nanostructures (not bulk and periodic boundary).

For example, when I used “boundary s s s” in my thermal conductivity calculation, the number of layers can not remain the same during the simulation, Is it normal?

I wonder if the Muller-Plathe method only can be used in bulk material and periodic boundary conditions.

Thanks,

kaviany