Steve, LAMMPS users,
I am trying to explore the impact of gap between two silicon layers on thermal transport.
After I impose an initial gap (say 1 nm between two layers), and perform a NVT simulation, I notice from visualizing the dump files that the atoms fill up the gap. After the NVT simulation, I plan to do a NVE simulation in conjunction with fix/thermal conductivity.
Is there a way to impose the gap in a physically defendable way?