1# GayBerne ellipsoids in LJ background fluid 2 3units lj 4atom_style ellipsoid 5dimension 2 6 7lattice sq 0.02 8region box block 0 20 0 20 -0.5 0.5 9create_box 2 box 10create_atoms 1 box 11 12set group all type/fraction 2 0.1 95392 13set type 1 mass 1.0 14set type 2 mass 1.5 15set type 1 shape 1 1 1 16set type 2 shape 3 1 1 17set group all quat/random 18238 18 19compute rot all temp/asphere 20group spheroid type 1 21variable dof equal count(spheroid)+2 22compute_modify rot extra/dof ${dof} 23 24velocity all create 2.4 87287 loop geom 25 26pair_style gayberne 1.0 3.0 1.0 4.0 27pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 28pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 29pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 30 31neighbor 0.8 bin 32 33thermo_style custom step c_rot epair etotal press vol 34thermo 100 35 36timestep 0.002 37 38compute q all property/atom quatw quati quatj quatk 39 40#dump 1 all custom 100 dump.ellipse.gayberne & 41# id type x y z c_q[1] c_q[2] c_q[3] c_q[4] 42 43#dump 2 all image 100 image.*.jpg type type & 44# zoom 1.6 center d 0.5 0.5 0.5 45#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 46 47#dump 3 all movie 100 movie.mpg type type & 48# zoom 1.6 center d 0.5 0.5 0.5 49#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 50 51fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 & 52 mtk no pchain 0 tchain 1 53fix 2 all enforce2d 54 55compute_modify 1_temp extra/dof ${dof} 56 57# equilibrate to shrink box around dilute system 58 59run 2000 60 61# run dynamics on dense system 62 63unfix 1 64fix 1 all nve/asphere 65 66run 2000 67