@jadhao
I changed "interface.cpp" and "NanoconfinementMd.cpp" to create a fixed interface which completely covers the xy plane.
In original code, the surface area (bx and by) is changed according to concentration but the number of ions is fixed (424). In this code, the surface area is fixed (bx=by=10.508 nm), but the number of particles is changing depending on the values of concentration.
I checked their kinetic and potential energies and the density profiles. They have the same density profile, the energies are conserved but the values of kinetic and potential energies in this case are less than the original code.
@jadhao I changed "interface.cpp" and "NanoconfinementMd.cpp" to create a fixed interface which completely covers the xy plane. In original code, the surface area (bx and by) is changed according to concentration but the number of ions is fixed (424). In this code, the surface area is fixed (bx=by=10.508 nm), but the number of particles is changing depending on the values of concentration. I checked their kinetic and potential energies and the density profiles. They have the same density profile, the energies are conserved but the values of kinetic and potential energies in this case are less than the original code.