units           real
atom_style      full 

pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style      class2
angle_style     harmonic
kspace_style    pppm/tip4p 0.0001

read_data       data.h2o-smart

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep        0.5

velocity        all create 300.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# smart sampling with GLE: best efficiency on slow diffusive modes, 
# and as good as possible on higher-frequency modes
fix             1 all gle 6 300.0 300.0 31415 smart.A

#dump           1 all atom 100 h2o-smart.lammpstrj

#dump           2 all image 1000 h2o-smart.*.jpg element element &
#               zoom 1.4
#dump_modify    2 pad 5 element O H

#dump           3 all movie 100 movie.mp4 element element &
#               zoom 1.4
#dump_modify    3 pad 5 element O H

run             10000