# demo using atom style hybrid template charge to simulate a h2o/co2 mixture

units           real
molecule        twomols h2o.mol co2.mol offset 2 1 1 0 0
atom_style      hybrid template twomols charge
boundary        p p p
pair_style      lj/cut/coul/long  12
pair_modify     mix arithmetic tail yes
kspace_style    pppm 0.0001
pair_style      lj/cut/coul/long  12
bond_style      harmonic
angle_style     harmonic

read_data h2o-co2.data

group           h2o type 1 2
group           co2 type 3 4
neighbor        1.0 bin
neigh_modify    every 1 delay 1 check yes
timestep        1.0

velocity all create 300.0 34672
thermo 100

fix             1 all nve
fix             2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols
#dump            1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu

run 2500