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in.input
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in.input
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units real
atom_style full
boundary p p p
read_data 1H2O
replicate 16 16 16
pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 12
kspace_style pppm/tip4p 1.0e-4
bond_style harmonic
angle_style harmonic
pair_coeff 1 1 0.18521 3.1589 # O-O
pair_coeff 2 2 0.0 0.0 # H-H
pair_coeff 1 2 0.0 0.0 # O-H
pair_modify tail yes
bond_coeff 1 1000.0 0.9572 # O-H
angle_coeff 1 100.0 104.52 # H-O-H
group gH2O type 1 2
neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes
velocity all create 298.15 12345 dist gaussian
fix 1 gH2O shake 1.0e-4 100 0 b 1 a 1
variable massAll equal mass(all)/6.022e23
variable volCm3 equal vol*1.0e-24
variable density_sys equal v_massAll/v_volCm3
thermo 1000
thermo_style custom step temp vol etotal pe ke epair ecoul lx ly lz v_density_sys cpuremain
thermo_modify flush yes
fix fnpt all npt temp 298.1 298.15 200.0 iso 0.9869 0.9869 1000.0
timestep 1.0
run 250000
write_data 16by16by16_H2O.data pair ij