I would like to calculate the thermal conductivity of Stockmayer fluids (Lennard-Jones + point dipole) by using the Muller-Plathe method, but I am not quite sure if the degrees of freedom (DOF) are already included, or it is necessary to modify the input?
Perhaps the following lines must be modified,
“compute ke all ke/atom”
“variable temp atom c ke/2.5” <=== (5/2)
This instruction is used for Lennard-Jones fluids where spherical symmetry is observed.
“variable temp atom c ke/1.5” <=== (3/2)
I appreciate any comments.