2017-09-20 06:27:25 +08:00
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# simple sucrose model with LATTE
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2017-02-24 09:20:02 +08:00
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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2017-09-22 00:40:54 +08:00
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read_data data.sucrose
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2017-02-24 09:20:02 +08:00
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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2017-09-22 00:40:54 +08:00
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thermo_style custom step temp pe etotal press
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2017-02-24 09:20:02 +08:00
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2017-09-20 06:27:25 +08:00
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# dynamics
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2017-02-24 09:20:02 +08:00
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2017-09-20 06:27:25 +08:00
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thermo 10
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run 100
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