Dear Lammps Users,
I’m currently trying to simulate electrode/water system with the 1D wire periodic boundary condition
z-dimension is periodic and other y,z are not.
(water cannot escape to y-axis since it is blocked by fix wall/reflect command)
I’m currently wondering how to set kspace_modify wire <vol_factor> command.
kspace_modify keyword value …
wire value = volfactor (available with ELECTRODE package)
volfactor = ratio of the total extended dimension used in the 1d
approximation compared with the dimension of the simulation domain
How is the vacuum space inserted along x and y dimensions when using kspace_modify wire?
For 2D slab, it is intuitive to understand the volume factor (slab_Lz / cell_Lz)
But it is ambiguous in 1D simulation setups, especially how the slab space is set
I want to know how slab_Lx and slab_Ly are determined with respect to volume_factor
Furthermore, how can I find the slab(wire) size is big enough to prevent interactions between cells?
Do I have to set charges in cell and track the long range coulomb energy or is there any other way?
#Relevant code for kspace configuration
boundary f f p
kspace_style pppm/electrode 1e-7
kspace_modify wire 3
#Code for constant potential electrode
fix conp bot electrode/conp ${bot_volt} 1.805132 couple top ${top_volt} symm on etypes on
Currently using Lammps Version: 27 Jun 2024, with ELECTRODE Package
Below are the files that I used to
SPCFw-NaCl.ff (344 Bytes)
min.in (3.0 KB)
nvt.in (2.9 KB)