Water explode

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


variable T equal 298.15

variable P equal 1


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


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

It could be the pair style and coefficients that you used wee not suitable for your simulation. Have you validated the potential?