Dear lammps users,
I am trying to simulate the Couette flow where a shear flow is applied to water confined between two moving walls.
I have done both literature review and search in LAMMPS mailing list in order to find the appropriate ensemble to integrate the equations of motion and correct thermostat. I have found different approaches in the literature and mailing list. Should I apply nve to both water and walls? Or should I thermostat the wall using nvt and apply nve to water? Can anyone give some insights to this matter? Or should apply nve to whole system and just thermostat the flow?
Second, how can I calculate the shear stress exerted by water to the wall?