Dear LAMMPS users,
I have a question concerning MD simulations about particles'
adsorption on a free surface(i.e. a plane).
In the simulation box, there are periodic boundary conditions in x-y
plane. And in z direction, I want to put one wall at z=0, and use a
pressure at the top of the simulation box(z direction) to constrain
the particles in the box. The idea is just like that in grand canonian
Monte Carlo simulation that we use chemical potential to control the
number of particles in box. Chemical potential is the same as
pressure. Here I want to use a pressure at the top of simulation box
to control the size of box(like NPT simulation to some extent), which
means that the pressure represents the effect from the bulk
concentration of the particles. If the bulk concentration is large,
the pressure at the top of simulation will increase as well to reduce
the size of box in order to increase the concentration of particles in
I wonder how to do this? and can it be done by using LAMMPS?
Many thanks for your attention!
With best regards,