35 lines
1.4 KiB
Plaintext
35 lines
1.4 KiB
Plaintext
# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
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# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units)
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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 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 6 6 1.21585e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9
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pair_coeff 4 4 0.819828e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9
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pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9
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pair_coeff 5 5 1.00742E-21 0.396E-9 0.0 0.0
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pair_coeff 3 3 0.819828e-21 0.3905e-9 0.0 0.0
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pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9
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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 1.0e-15
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thermo 100
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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 1000
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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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