41 lines
1.1 KiB
Plaintext
41 lines
1.1 KiB
Plaintext
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units real
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molecule water tip3p.mol
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atom_style full
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variable radius equal 100.0
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region box block $(-v_radius) $(v_radius) $(-v_radius) $(v_radius) $(-v_radius) $(v_radius)
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create_box 2 box bond/types 1 angle/types 1 &
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extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2
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mass 1 15.9994
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mass 2 1.008
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bond_style zero
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bond_coeff 1 0.9574
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angle_style zero
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angle_coeff 1 104.52
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region sphere1 sphere 0 0 0 $(v_radius-10) side in
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region sphere2 sphere 0 0 0 $(v_radius-20) side in
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create_atoms 0 random 5000 12345 sphere2 mol water 12345 overlap 2
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thermo 1
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thermo_style custom step time spcpu temp press etotal pe
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fix wall all wall/region sphere1 harmonic 1000.0 0.0 2.5
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fix_modify wall energy yes
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pair_style lj/cut/coul/cut 8.0
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pair_coeff 1 1 0.1521 3.1507
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pair_coeff 2 2 0.0 1.0
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velocity all create 300.0 12345
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fix 1 all nvt temp 300 300 100.0
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fix 2 all shake 0.001 10 10000 b 1 a 1
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dump 2 all movie 10 wall.sphere.mpg type type size 1500 1500 fsaa yes
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dump_modify 2 pad 4 acolor * white/red/green/blue/aqua/magenta
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run 100
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