Dear lammps users,
Being a beginner, how to build water using lammps input file
I started with this imput script but it it doesn’t work. Can you help me please
kind regards
units real
atom_style full
region mycube block -5 5 -5 5 -5 5
create_box 3 mycube
create_atoms 1 single 0.0000000 0.00000 0.000000
create_atoms 2 single 0.8164904 0.00000 0.5773590
create_atoms 3 single -0.8164904 0.00000 0.5773590
mass 1 15.9994
mass 2 1.008
mass 3 1.008
set type 1 charge -0.834
set type 2 charge 0.417
set type 3 charge 0.417
pair_style hybrid lj/cut/coul/long 9.8 9.8
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
dihedral_style none
improper_style none
group spce type 1 2
neighbor 2.0 bin
neigh_modify delay 5
timestep 2.0
thermo_style multi
thermo 50
fix 1 all nvt temp 300.0 300.0 100.0 tchain 1
fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1
run 300