forked from lijiext/lammps
59 lines
1.2 KiB
Plaintext
59 lines
1.2 KiB
Plaintext
# GayBerne ellipsoids in LJ background fluid
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units lj
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atom_style ellipsoid
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dimension 2
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lattice sq 0.02
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region box block 0 20 0 20 -0.5 0.5
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create_box 2 box
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create_atoms 1 box
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set group all type/fraction 2 0.1 95392
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set group all quat/random 18238
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mass 1 1.0
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mass 2 1.5
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shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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velocity all create 2.4 87287 loop geom
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pair_style gayberne 1.0 3.0 1.0 4.0
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pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
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pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
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pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
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#pair_style resquared 4.0
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#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
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#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
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#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
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neighbor 0.8 bin
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thermo_style custom step c_rot epair etotal press vol
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thermo 100
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timestep 0.002
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dump 1 all custom 100 dump.gayberne &
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tag type x y z quatw quati quatj quatk
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#dump 1 all custom 100 dump.resquared &
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# tag type x y z quatw quati quatj quatk
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fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
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fix 2 all enforce2d
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# equilibrate to shrink box around dilute system
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run 2000
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# run dynamics on dense system
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unfix 1
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fix 1 all nve/asphere
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run 2000
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