I am going to simulate a single layer of graphene in NPT ensemble, and I have defined <h^2> in order to provide a quantitative description of the roughness of its surface. However, I have no idea about what the value of the damp parameters should be in "fix npt" related to thermostat and barostat. I am getting different mean value of the <h^2> and fluctuation patterns of it when I am changing the damp parameters such as 10, 100, 1000 while I really got confused which one is the proper one.
Does anyone know how can I estimate the proper value of these parameters in my case? what about the timestep, does it plays a role in determining damp values?
In advance, I appreciate any help
H. Gh. Kalashami