Hi Axel,
I used the fixed boundary and fix wall to constraint the simulation box. To meet the pppm calculation condition, I also used kspace_modify command. Please see the following scripts. However, when running the case, the program gave an error
"ERROR on proc 1: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1940)
ERROR on proc 3: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1940)
"
Could you please have a look at the simulation setup?
Regards,
Michael
units real
boundary p p f
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/charmm/coul/long 9.0 10.0 10.0
pair_modify mix arithmetic
kspace_style pppm 0.0001
kspace_modify slab nozforce
…
fix wall all wall/lj126 zlo EDGE 9.0 10.0 10.0
fix wall2 all wall/lj126 zhi EDGE 9.0 10.0 10.0
minimize 1.0e-5 1.0e-7 1000 10000