[lammps-users] thermostat temp/rescale

Dear All,

When I am using temp/rescale thermostat to maintain my wall temperature, I noticed that atoms of my wall don’t interact and they are just like being freezed. I think the reason might be that I didn’t assign any ensemble on it. So when we use the temp/rescale, if we want wall molecules interact with each other, do we have to use NVE?

ziyuan shi
PhD student
Department of Aerospace Engineering
Old Dominion University

If you don't specify an integrator, particles won't move. Fix temp/rescale is not an integrator, so you need to tell LAMMPS to use one (nve).