[gmx-users] walls with slab of water

Adriano Santana Sanchez adriano.santanasanchez at kaust.edu.sa
Sun Feb 25 10:17:46 CET 2018


I am trying to run a SLAB of water with a solute and I want to put a wall
on the z axis edge.

My problem is how to define *wall_atomtype *in the topology file or in the

I am using oplsaa.ff force field with SPC/E water.

This is a section of the .mpd:

Neighborsearching and short-range nonbonded interactions
cutoff-scheme            = verlet
nstlist                  = 1
ns_type                  = grid
pbc                      = xy
nwall                    = 2
*wall_atomtype            = W1 W2*
wall_type                = 10-4
wall_r_linpot            = -1
wall_density             = 5 5
wall_ewald_zfac          = 3
ewald_geometry           = 3dc
rlist                    = 1.2
ERROR 1 [file topol.top, line 45]:
  Specified wall atom type W1 is not defined
ERROR 2 [file topol.top, line 45]:
  Specified wall atom type W2 is not defined



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