units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style lj/cut/coul/long 9.0
kspace_style pppm 1.e-4

read_data data.pol

pair_coeff    1    1    0.129490     3.263000  # Ow Ow
pair_coeff    *   2*    0.000000     0.000000  # Ow Hw

# atom groups convenient for thermostats (see package documentation), etc.
group ATOMS type 1 2
group CORES type 1
group DRUDES type 3

fix DRUDE all drude C N D

variable TK equal 300
variable TDK equal 0.0
variable PBAR equal 1.0

neighbor 2.0 bin

timestep 0.5

velocity ATOMS create ${TK} 12345
velocity DRUDES create ${TDK} 12345

compute TATOM ATOMS temp
compute TDRDE DRUDES temp

comm_modify vel yes

dump XYZ all xyz 1 dump.xyz
dump_modify XYZ first yes element O H X

fix NVT ATOMS nvt temp ${TK} ${TK} 100

min_style cg
min_modify line backtrack dmax 0.01

fix SSMIN DRUDES subsys/min 1.e-04 1.e-04 1000 1000

thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TATOM c_TDRDE
thermo 1

run 10000

write_data data.nvt.lmp
write_restart restart.nvt.lmp