I’m a new user of LAMMPS. I believe I’ve used the correct input file to describe the 2 layer graphene structure. However, the result of energy minimization makes the graphene system shrink into 1 layer (as I see from the dump file). What is the best way to keep it 2 layers, or any command that I miss? I attached the files for you to take a look at. bilayer.lmp (32.7 KB) blg.in (7…

Hello all: I am doing NPT simulation (fix npt ) of Polymer in electrolytes. I want to create a vacuum at the bottom of the simulation box and all atoms cannot go into. The situation is shown in the figure. What is the best way of doing this? If I do not use a vacuum, and use a “fix wall” and “boundary p p f” to build a wall at the two faces of Z-axis, could the Cl- ions at the b…