I was just wondering if it is possible to create a carbon thin film in a simulation box with xhi = 50 and yhi = 50, while zhi =8.
I tried putting in fix wall/reflect, but my atoms still got lost.
Hence after reading create_atoms, create_box and region, I am still unsure if I can create an infinitely large box in the z direction.
The purpose is such that if any atoms were to get out of my zhi=8 film, the atoms are somewhat still considered to be in the system.
First off, use units real instead of metal for reax/c. Secondly, use
"reax/c" as the params keyword to the fix qeq/reax command. Last, you
might want to add the fix wall/reflect back. Without a wall and a
fixed, non-periodic boundary, you are almost guaranteed to lose atoms.