Dear lammps user’s:
i would ask about the use of NPT barostat:
i would run NVT simulation on the ZnO solid system, and i would ask if it is necessary to equilibrate the system at P=0 pa before the run or at any Temperature by the use of NPT barostat. or at any other pressure value.
i am’t interested to the effect of pressure on the system
best regards
It's up to you and what you want to study. The
normal procedure for equilibrium MD is to
equilibrate with NPT to insure the density
is correct. Once you are equlibrated, it shouldn't
matter whether you run with NVE or NVT or NPT.
Steve