1# 2d micelle simulation
2
3dimension	2
4
5neighbor	0.3 bin
6neigh_modify	delay 5
7
8atom_style	bond
9
10# Soft potential push-off
11
12read_data	data.micelle
13special_bonds	fene
14
15pair_style	soft 1.12246
16pair_coeff	* * 0.0 1.12246
17
18bond_style 	harmonic
19bond_coeff	1 50.0 0.75
20
21velocity	all create 0.45 2349852
22
23variable	prefactor equal ramp(1.0,20.0)
24
25fix		1 all nve
26fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
27fix		3 all adapt 1 pair soft a * * v_prefactor
28fix		4 all enforce2d
29
30thermo		50
31run		500
32
33unfix		3
34
35# Main run
36
37pair_style	lj/cut 2.5
38
39# solvent/head - full-size and long-range
40
41pair_coeff	1 1 1.0 1.0 2.5
42pair_coeff	2 2 1.0 1.0 2.5
43pair_coeff	1 2 1.0 1.0 2.5
44
45# tail/tail - size-averaged and long-range
46
47pair_coeff	3 3 1.0 0.75 2.5
48pair_coeff	4 4 1.0 0.50 2.5
49pair_coeff	3 4 1.0 0.67 2.5
50
51# solvent/tail - full-size and repulsive
52
53pair_coeff	1 3 1.0 1.0 1.12246
54pair_coeff	1 4 1.0 1.0 1.12246
55
56# head/tail - size-averaged and repulsive
57
58pair_coeff	2 3 1.0 0.88 1.12246
59pair_coeff	2 4 1.0 0.75 1.12246
60
61thermo		50
62
63#dump		1 all atom 2000 dump.micelle
64
65#dump		2 all image 2000 image.*.jpg type type zoom 1.6
66#dump_modify	2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
67
68#dump		3 all movie 2000 movie.mpg type type zoom 1.6
69#dump_modify	3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
70
71reset_timestep	0
72group solvent   molecule 0
73group solute    subtract all solvent
74unfix 1
75unfix 2
76unfix 4
77fix		1 solvent nve
78fix		2 solvent temp/rescale 100 0.45 0.45 0.02 1.0
79fix		5 solute rigid molecule langevin 0.45 0.45 0.5 112211
80fix		4 all enforce2d
81run		500
82unfix 2
83unfix 4
84unfix 5
85fix		5 solute rigid/small molecule
86fix		4 all enforce2d
87run		500
88