55 lines
1.6 KiB
Plaintext
55 lines
1.6 KiB
Plaintext
##### overdamped dynamics of non-interacting ellipsoids in 2D #####
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variable rng string gaussian
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variable seed string 198098
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variable temp string 1.0
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variable gamma_r_1 string inf
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variable gamma_r_2 string inf
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variable gamma_r_3 string 0.1
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variable gamma_t_1 string 5.0
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variable gamma_t_2 string 7.0
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variable gamma_t_3 string inf
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variable params string ${rng}_${temp}_${gamma_r_1}_${gamma_r_2}_${gamma_r_3}_${gamma_t_1}_${gamma_t_2}_${gamma_t_3}
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units lj
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atom_style hybrid dipole ellipsoid
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dimension 2
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newton off
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lattice sq 0.4
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region box block -30 30 -30 30 -0.2 0.2
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create_box 1 box
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create_atoms 1 box
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mass * 1.0
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set type * dipole/random ${seed} 1.0
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set type * shape 3.0 1.0 1.0
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set type * quat/random ${seed}
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velocity all create 1.0 1 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 1 check yes
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pair_style none
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fix 1 all brownian/asphere ${temp} ${seed} rng ${rng} &
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gamma_r_eigen ${gamma_r_1} ${gamma_r_2} ${gamma_r_3} &
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gamma_t_eigen ${gamma_t_1} ${gamma_t_2} ${gamma_t_3} &
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dipole 1.0 0.0 0.0
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#initialisation for the main run
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# MSD
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compute msd all msd
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thermo_style custom step ke pe c_msd[*]
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#dump 1 all custom 1000 dump_${params}_2d.lammpstrj id type &
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# x y z xu yu zu mux muy muz fx fy fz
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#dump_modify 1 first yes sort id
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timestep 0.00001
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thermo 100
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# main run
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run 3000
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