[gmx-users] Help: Anyone worked with Wall?

Dear all, I'm trying to simulate with pbc=xy and I need two walls. My settings are as follows: pbc = xy nwall = 2 wall_atomtype = C C wall_type = 9-3 wall_r_linpot = -1 -1 wall_density= 20 20 wall_ewald_zfac = 3 The problem

Re: [gmx-users] Help: Anyone worked with Wall?

For walls, the atoms in the wall are virtual. Remember that 9-3 LJ integratees over the volume behind the wall so you will have to set your atom density appropriately. Setting wall_density to 20/nm^3 for 9-3 wall leads to 20 carbon atoms per nm^3. That's not going to be totally solid, imo. I am