2006-09-28 03:50:55 +08:00
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# 2d micelle simulation
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dimension 2
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neighbor 0.3 bin
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neigh_modify delay 5
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atom_style bond
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# Soft potential push-off
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read_data data.micelle
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2009-01-10 06:18:56 +08:00
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special_bonds fene
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2006-09-28 03:50:55 +08:00
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pair_style soft 1.12246
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2010-06-19 00:57:46 +08:00
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pair_coeff * * 0.0 1.12246
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2006-09-28 03:50:55 +08:00
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bond_style harmonic
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bond_coeff 1 50.0 0.75
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velocity all create 0.45 2349852
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2010-10-23 05:24:52 +08:00
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variable prefactor equal ramp(1.0,20.0)
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2010-06-19 00:57:46 +08:00
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2006-09-28 03:50:55 +08:00
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fix 1 all nve
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fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
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2010-09-03 07:28:59 +08:00
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fix 3 all adapt 1 pair soft a * * v_prefactor
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2010-06-19 00:57:46 +08:00
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fix 4 all enforce2d
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2006-09-28 03:50:55 +08:00
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thermo 50
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run 1000
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2010-06-19 00:57:46 +08:00
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unfix 3
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2006-09-28 03:50:55 +08:00
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# Main run
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pair_style lj/cut 2.5
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# solvent/head - full-size and long-range
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pair_coeff 1 1 1.0 1.0 2.5
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pair_coeff 2 2 1.0 1.0 2.5
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pair_coeff 1 2 1.0 1.0 2.5
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# tail/tail - size-averaged and long-range
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pair_coeff 3 3 1.0 0.75 2.5
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pair_coeff 4 4 1.0 0.50 2.5
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pair_coeff 3 4 1.0 0.67 2.5
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# solvent/tail - full-size and repulsive
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pair_coeff 1 3 1.0 1.0 1.12246
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pair_coeff 1 4 1.0 1.0 1.12246
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# head/tail - size-averaged and repulsive
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pair_coeff 2 3 1.0 0.88 1.12246
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pair_coeff 2 4 1.0 0.75 1.12246
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2014-01-29 23:32:31 +08:00
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2019-04-03 10:32:15 +08:00
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thermo 50
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2012-01-13 03:03:12 +08:00
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#dump 1 all atom 2000 dump.micelle
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2014-01-08 05:43:31 +08:00
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#dump 2 all image 2000 image.*.jpg type type zoom 1.6
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#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
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#dump 3 all movie 2000 movie.mpg type type zoom 1.6
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#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
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2006-09-28 03:50:55 +08:00
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reset_timestep 0
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2019-04-03 10:32:15 +08:00
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run 1000
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