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