units real
atom_style full
atom_modify map array

read_data data.water

mass 1 1.0e-100  # M
mass 2 1.008     # H
mass 3 15.9994   # O


pair_style lj/cut/coul/cut 8.0

# Pair coefficients

pair_coeff 1 1 0.0 1.0
pair_coeff 2 2 0.0 1.0
pair_coeff 3 3 0.1852 3.1536


# Set charges
set type 1 charge  -1.1128
set type 2 charge 0.5564
set type 3 charge  0.0



# Exclude intra-molecule interactions only for water
neigh_modify exclude molecule/intra all

# Minimization parameters
min_style cg              
minimize 1.0e-4 1.0e-6 1000 10000  

# Time step
timestep 0.25


# Apply rigid/npt/small to water molecules with increased damping
fix integrate_water water rigid/small molecule langevin 300.0 300.0 100.0 2345634


# Output and run
dump 1 all atom 100 traj.lammpstrj

thermo_style custom step temp press etotal density pe ke
thermo 100
run 40000

write_data tip4p-explicit.data nocoeff