54 lines
1.1 KiB
Plaintext
54 lines
1.1 KiB
Plaintext
##### 2d overdamped brownian dynamics with self-propulsion force in direction of velocity. #####
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variable gamma_t equal 1.0
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variable temp equal 1.0
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variable seed equal 1974019
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variable fp equal 4.0
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variable params string ${gamma_t}_${temp}_${fp}
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units lj
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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 -16 16 -16 16 -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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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 step all brownian ${temp} ${seed} gamma_t ${gamma_t}
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fix vel all propel/self velocity ${fp}
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fix 2 all enforce2d
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fix_modify vel virial yes
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compute press all pressure NULL virial
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thermo_style custom step temp epair c_press
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#equilibration
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timestep 0.0000000001
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thermo 500
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run 5000
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reset_timestep 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[*] c_press
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timestep 0.00001
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thermo 1000
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# main run
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run 12000
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