# Input data file for Kaolinite (001) full hydrated

units real							## Units that will be used in the input and output files
dimension 3                                                     ## Dimension of the box, we want a 3D box
boundary p p p							## periodic condition
box tilt large	
neighbor 2.0 bin						## Options to build the neighbor lists
neigh_modify page 500000 one 50000 delay 0 every 1 check yes	## Idem
atom_style full							## Form of the inputs for the atoms
pair_style lj/cut/coul/long 15				## Type of non-bonding interaction : Lennard-Jones+Coulombic with cutoff
bond_style morse						## The equation that describes the bonds
angle_style harmonic						## The equation that describes the angles

read_data data.lj

kspace_style pppm 1.0e-4
run_style verlet						## Defines the solver to integrate the Newton's equation of motion
timestep  0.05							## Timestep in fs

thermo_style custom step time temp atoms etotal evdwl ecoul pe	## Defines the parameters to display during the simulation
thermo 1000							## Defines how many timesteps between LAMMPS displays the parameters

dump 1 all xyz 1000 Kaol_Alone.xyz					## Tells LAMMPS to write a snapshot every 10 fs
dump_modify 1 element Al Si O O H O H                           ## Tells LAMMPS to modify the XYZ file to put the type of elements
dump 2 all dcd 1000 Kaol_Alone.dcd                                   ## Tells LAMMPS to write a trajectory file with a frame every 10 fs

fix t all nvt temp 308.15 308.15 1000.0				## Defines the NVT ensemble, Nose-Hoover thermostat, and temperature
run 100000000							## Tells LAMMPS to run during 10 000 000 timesteps (10 ns)

write_restart Kaol_Alone.save				## Tells LAMMPS to write a save file to relaunch the simulation