Hi everyone,
Does anyone do the adsorption of water on solid surface? I want to simulate the wettability phenomena with water droplet on gold surface, but after simulation, water would explode in the box. Usually, there are very strong interaction between water molecules, and they would not dispered into vauccum. There must be something wrong with my in.file. I tried many times and still cannot find the problems. Does anyone could help me? Thank you very much.
units real
variables
variable T equal 298.15
variable P equal 1
Initialization
dimension 3
boundary p p p
atom_style full
LJ potentials
pair_style lj/cut/coul/long 10.0
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
kspace_style pppm 1e-4
neighbor 2.0 bin
neigh_modify every 1 delay 0
read_data Ausolid.lammps05
Define groups
group upper type 1 2
group surf type 3
initial velocities
velocity surf set 0.0 0.0 0.0
fix 1 surf setforce 0.0 0.0 0.0
minimize system
thermo 1
thermo_style custom step cpu temp press etotal pe
min_style sd
minimize 1.0e-8 1.0e-8 10000 50000
reset_timestep 0
initial velocities
velocity upper create $T 492845 rot yes dist gaussian
Run
timestep 1
thermo 100
dump 1 all custom 100 water-oilXYZ.lammpstrj id x y z element
dump_modify 1 element O H Au
fix 2 all nvt temp $T $T 100.0
run 5000