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dimension 3
boundary p p p
units metal
atom_style full
read_data 1000.data
neighbor 9 bin
neigh_modify delay 5 every 1
pair_style lj/cut/tip4p/long 1 2 1 1 0.1250 9 9
pair_coeff 1 1 0.006722 3.154000 8.5
pair_coeff * 2 0.000000 0.000000 8.5
bond_style harmonic
bond_coeff 1 527.20 0.9572
angle_style harmonic
angle_coeff 1 37.95 104.52
kspace_style pppm/tip4p 0.001
velocity all create 318 4928459
fix 1 all shake 0.0001 20 10 b 1 a 1
fix 2 all npt temp 318 318 2.5 iso 0 0 1000
timestep 0.002
run 100000
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