Dear lammps users,
I want to build this kind of system:
one cylinder nano channel (not CNT, but much simple one)and gas molecules permeate through, only need LJ612 potential.
as i thought, it maybe the following step for construct the system before decide ensemble, temperature control,etc.
1 build a simulation box
2 build a cylinder channel with A type of molecules and upstream initialization of B type molecules
3 define A and B type molecule property with known values so that they are wall and gas molecules
but I am not sure is it right or not, building this geometry, as some errors occurs when create box and boundary, still, how to keep wall molecules at their region in order to perform that they are “fixed” surface is a question for me, previous instance is add spring-like force between them.
thank you all