[gmx-users] Purpose of using (reflecting) WALL in MD simulations?

[rose rahmani]

Hi,

Thre are some articles which use (reflecting)walls(for example carbon
walls) in simulation of nanosheet and nanotubes. But i didn't understand
the main purpose of using walls in simulation; specially in the case of an
infinite nanotube (or nanosheet). Why NPT simulation couldn't be done in
these situations?

Can anyone tell me the purpose and advantage of this modeling?

Regards