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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
fix_modify 1 energy no
#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
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