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dimension 3 boundary p p p units metal atom_style full read_data 1000.data neighbor 2 bin neigh_modify delay 0 every 1 pair_style lj/cut/tip4p/long 1 2 1 1 0.15 8.5 8.5 pair_coeff 1 1 0.1521 3.154000 8.5 pair_coeff * 2 0.000000 0.000000 8.5 bond_style harmonic bond_coeff 1 450 0.9572 angle_style harmonic angle_coeff 1 55 104.52 kspace_style pppm/tip4p 0.001 velocity all create 318 12345 fix 1 all shake 0.0001 20 0 b 1 a 1 fix 2 all npt temp 318 318 2.5 iso 0 0 1000 timestep 0.002 thermo 100 dump 1 all atom 100 dump.lammpstrj run 10000 |
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