Dear all,
I used fix nve along with fix langevin and fix press/berendsen to model the Al liquid in my submitted manuscript, the corresponding commands in the "in.Al" file to perform thermostat, barostat and time integration was like this:
fix 3 all langevin 1500 300 0.5 920332 zero yes
fix 2 all press/berendsen iso 0 0 1000
fix 1 all nve
run 100000
unfix 1
unfix 2
unfix 3
And in the manuscript I described the above methods like this:
"the simulations were carried out in an NVE ensemble with constant particle number (N), volume (V), energy (E), accompanied by the Langevin thermostat method to maintain a constant T and the Berendsen barostat method to maintain a constant P. During the simulation, pressure P was kept zero."
However, the editor and reviewers thought that "temperature and/or pressure of the system cannot be controlled in the NVE ensemble", and recommended me to describe the method correctly.
Now I'm wondering what's wrong with my description as provided above, and how to improve it. I know that the use of fix nve together with fix langevin and fix press/berendsen are allowed according to LAMMPS manual, however, is it suitable to say that my simulated system is in an nve ensemble? Or should I say that it's in fact in an npt ensemble since the temperature and pressure are controled during the simulation? Is it equal to that of "fix npt" command? And is it okay to adopt langevin thermostat and berendsen barostat to model an Al liquid? Could anyone help me with a more correct description of the above methods in my revision?
Best regards,
Bo Shen