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