units real
atom_style full
atom_modify map array

read_data data.water

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

pair_style lj/cut/coul/cut 8.0

# Pair coefficients
pair_coeff 3 3 0.1852 3.1536
pair_coeff 1 1 0.0 1.0
pair_coeff 2 2 0.0 1.0


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

neigh_modify exclude molecule/intra all 

# Time step
timestep 0.25


fix integrate all rigid/small molecule langevin 300.0 300.0 100.0 2345634

# Output and run
dump 100 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