[lammps-users] Muller−Plathe algorithm

dear lammps user,

I have a question to ask you.

The Muller−Plathe algorithm, which is used in the fix thermal/onductivity, uses the 0 and N/2+1 slab as the cold and hot slab. Why not use the 0 and N slab instead? Is it only for the sake of average?

Thank you very much!


Because 0 and N would be right next to each other with periodic boundary. N/2 is in the middle of the box and 0 in the beginning. Then the resulting heat flux will be symmetric.

Tuomo Hyvönen

Because it was designed for use with periodic systems. We need
to add an option for non-periodic systems to use 0 and N.