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docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/CH.airebo
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docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/cnt_atom.data
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docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/cnt_molecular.data
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docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/input.lammps
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# Initialisation | ||
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variable T equal 300 | ||
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units real | ||
atom_style molecular | ||
boundary p p p | ||
pair_style lj/cut 14 | ||
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bond_style harmonic | ||
angle_style harmonic | ||
dihedral_style opls | ||
improper_style harmonic | ||
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special_bonds lj 0.0 0.0 0.5 | ||
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read_data cnt_molecular.data | ||
include parm.lammps | ||
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change_box all x final -7 7 y final -7 7 # adjust the box size before replicating | ||
replicate 3 3 1 # replicate along x y to make 9 CNTs | ||
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region center block INF INF 7 21 INF INF | ||
group CNT_center region center | ||
displace_atoms CNT_center move 7 0 0 | ||
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# let us first equilibrate using NPT anisotropic | ||
velocity all create ${T} 48455 mom yes rot yes | ||
fix mynpt all npt temp ${T} ${T} 100 x 1 1 1000 y 1 1 1000 | ||
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thermo 100 | ||
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timestep 1.0 | ||
run 4000 | ||
unfix mynpt | ||
reset_timestep 0 | ||
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change_box all triclinic | ||
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dump mydmp all atom 500 dump.lammpstrj | ||
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# use simple NVT | ||
fix mynvt all nvt temp ${T} ${T} 100 | ||
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# deform the box progressively | ||
fix muyef all deform 1 xy erate 5e-5 | ||
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run 20000 | ||
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docs/inputs/level1/breaking-a-carbon-nanotube/exercises/membrane/parm.lammps
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pair_coeff 1 1 0.066047 3.4 | ||
bond_coeff 1 469 1.4 | ||
angle_coeff 1 63 120 | ||
dihedral_coeff 1 0 7.25 0 0 | ||
improper_coeff 1 5 180 |
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