[gmx-users] Ewald summation in 2 dimensions with correction

[Dan Gil]

Hello,

I am studying room-temperature ionic liquids in slab geometry and I am
experiencing that I cannot get rid of the interactions between periodic
images in the z-direction. Is there something wrong with what I am doing or
is this inevitable?

The reason I think this is because when I change "wall-ewald-zfac" the
results change also.

Gromacs 5.1
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;Integration Method and Parameters
integrator               = md
nsteps                   = 4000000
dt            = 0.002
nstenergy                = 100
nstcalcenergy            = 100
nstlog                   = 5000

;Output Control
nstxout = 100
nstvout = 10000000

;Cutoff Schemes
cutoff-scheme            = verlet
rlist                    = 1.0
vdw-type                 = cut-off
rvdw                     = 1.0
DispCorr                 = EnerPres

;Coulomb interactions
coulombtype              = pme
rcoulomb                 = 1.0
fourierspacing           = 0.4

;Constraints
constraints              = all-bonds

;Temperature coupling
gen-vel                  = yes
tcoupl                   = v-rescale
tc-grps                  = System
tau-t                    = 0
ref-t                    = 300

;Walls
pbc                      = xy
nwall                    = 2
wall-type                = 10-4
ewald-geometry           = 3dc
wall-atomtype            = cp cm
wall-density             = 5 5
wall-ewald-zfac          = 10

;Electric Field
;Cosine with freq=0, Field V/nm, Phase=n/a
E-z                      = 1 0 0
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Best Regards,

Dan