I want to calculate the thermal conductivity of graphene by using NPT to reach equilibrium volume at 300K then change to NVE to collect heat flux for Green-Kubo method.
Problem is the boundary condition should be periodic in in-plane direction but if i set boundary to be p p f, i can’t control the pressure in z direction for NPT. Not sure what can i do to control the pressure.
So i’m considering to set the boundary to be p p p first in NPT and change it to p p f in NVE to collect heat flux. Will there be any problem doing this?
I will be grateful for any guidance.