SoEwald2D.jl is a package based on Julia for rapid calculation of electrostatic interaction for particles quasi-2D charged systems.
It combined the SOE method and the Ewald2D method so that the complexity of its pairwise summation in the k space is of
This package can work as a force field of the MD package ExTinyMD.jl.
Install the package in Julia REPL simply by
pkg> add ExTinyMD, SoEwald2DAnd here is an example about using it as the force field of ExTinyMD.jl:
using ExTinyMD, SoEwald2D
begin
n_atoms = 100
L = 20.0
boundary = ExTinyMD.Q2dBoundary(L, L, L)
atoms = Vector{Atom{Float64}}()
for i in 1:n_atoms÷2
push!(atoms, Atom(type = 1, mass = 1.0, charge = 1.0))
end
for i in n_atoms÷2 + 1 : n_atoms
push!(atoms, Atom(type = 2, mass = 1.0, charge = - 1.0))
end
info = SimulationInfo(n_atoms, atoms, (0.0, L, 0.0, L, 0.5, L - 0.5), boundary; min_r = 1.0, temp = 1.0)
ϵ_0 = 1.0
accuracy = 1e-4
α = 0.5
r_c = 5.0
k_c = sqrt(- 4 * α * log(accuracy))
no_finder = NoNeighborFinder(n_atoms);
celllist = CellList3D(info, r_c, boundary, 100);
interaction_long = SoEwald2DLongInteraction(ϵ_0, (L, L, L), accuracy, α, n_atoms, k_c, SoePara());
interaction_short = SoEwald2DShortInteraction(ϵ_0, (L, L, L), accuracy, α, n_atoms, r_c);
interactions = [
(LennardJones(), CellList3D(info, 4.5, boundary, 100)),
(SubLennardJones(0.0, L; cutoff = 0.5, σ = 0.5), SubNeighborFinder(1.0, info, 0.0, L)),
(interaction_short, celllist),
(interaction_long, no_finder)
]
loggers = [TempartureLogger(100, output = false), TrajectionLogger(step = 100, output = false)]
simulator = VerletProcess(dt = 0.001, thermostat = AndersenThermoStat(1.0, 0.05))
sys = MDSys(
n_atoms = n_atoms,
atoms = atoms,
boundary = boundary,
interactions = interactions,
loggers = loggers,
simulator = simulator
)
simulate!(simulator, sys, info, 100)
end