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

rose rahmani rose.rhmn93 at gmail.com
Fri May 25 17:06:52 CEST 2018


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?


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