50 lines
2.9 KiB
Plaintext
50 lines
2.9 KiB
Plaintext
units si
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atom_style molecular
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boundary p p p
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dielectric 1
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
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bond_style harmonic
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angle_style harmonic
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dihedral_style fourier
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read_data Data.22DMH.in.relres
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pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09
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pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09
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pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
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pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
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pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09
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pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
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pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
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pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
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pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
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pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
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pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
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pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
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pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
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pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
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pair_modify shift yes
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neighbor 2.0e-10 bin
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neigh_modify every 2 delay 4 check yes
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timestep 2.0e-15
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thermo 50
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thermo_style custom step temp press pe ke etotal epair emol vol
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fix 2 all nvt temp 290 290 2.0e-13
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run_style respa 2 2 hybrid 1 2
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run 500
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#write_data Data.22DMH.out.relres pair ij
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#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11
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#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22
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#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12
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