GROMACS version: 2025
GROMACS modification: Yes/No
Hello everybody,
I am trying to run a slab configuration system parametrized by Martini3 forcefield. I set 2 walls (up and bottom of Z-axis) for my box (30, 30, 60nm) with the following setting:
; PBC and walls for slab
pbc = xy
nwall = 2
wall_type = 9-3
wall_atomtype = W W
wall_r_linpot = 0.1
wall_density = 50 50
During NVT step, it seems that the waters tend to accumulate at both extremes on Z axis (Please see picture. waters are gathered left and right (which are extremes on Z-axis)). with the current status NPT step goes without any problem though.
I could be cery greatful if I could recieve any kind assistance.
Best,
Sara
