units		electron
atom_style	full

#pair_style	lj/cut/coul/long 17.01
pair_style      lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007
#bond_style      harmonic
bond_style      class2 
angle_style     harmonic
#kspace_style	pppm 0.0001
kspace_style	pppm/tip4p 0.0001

read_data	data.lmp

replicate 1 1 1

pair_coeff  * * 0 0
pair_coeff  1  1  0.000295147 5.96946

neighbor	2.0 bin

timestep	0.5

variable        T equal 300.0

velocity all create ${T} 2345187

fix             NVT all nvt temp ${T} ${T} 100.0 
thermo          100

# run a 20-ps eq simulation to relax the dipole moment
run 40000

unfix NVT

#---- productive calculations ----#
reset_timestep  0

fix 1 all mxl HOST PORT
fix 2 all nve

#dump		1 all xyz 25 dump.xyz

run		100000000

