forked from lijiext/lammps
70 lines
1.2 KiB
Plaintext
70 lines
1.2 KiB
Plaintext
# 2d micelle simulation
|
|
|
|
dimension 2
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5
|
|
|
|
atom_style bond
|
|
|
|
# Soft potential push-off
|
|
|
|
read_data data.micelle
|
|
special_bonds fene
|
|
|
|
pair_style soft 1.12246
|
|
pair_coeff * * 0.0 1.12246
|
|
|
|
bond_style harmonic
|
|
bond_coeff 1 50.0 0.75
|
|
|
|
velocity all create 0.45 2349852
|
|
|
|
variable prefactor equal ramp(1.0,20.0)
|
|
|
|
fix 1 all nve
|
|
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
|
fix 3 all adapt 1 pair soft a * * v_prefactor
|
|
fix 4 all enforce2d
|
|
|
|
thermo 50
|
|
run 1000
|
|
|
|
unfix 3
|
|
|
|
# Main run
|
|
|
|
pair_style lj/cut 2.5
|
|
|
|
# solvent/head - full-size and long-range
|
|
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
pair_coeff 2 2 1.0 1.0 2.5
|
|
pair_coeff 1 2 1.0 1.0 2.5
|
|
|
|
# tail/tail - size-averaged and long-range
|
|
|
|
pair_coeff 3 3 1.0 0.75 2.5
|
|
pair_coeff 4 4 1.0 0.50 2.5
|
|
pair_coeff 3 4 1.0 0.67 2.5
|
|
|
|
# solvent/tail - full-size and repulsive
|
|
|
|
pair_coeff 1 3 1.0 1.0 1.12246
|
|
pair_coeff 1 4 1.0 1.0 1.12246
|
|
|
|
# head/tail - size-averaged and repulsive
|
|
|
|
pair_coeff 2 3 1.0 0.88 1.12246
|
|
pair_coeff 2 4 1.0 0.75 1.12246
|
|
|
|
thermo 1000
|
|
|
|
#dump 1 all atom 2000 dump.micelle
|
|
|
|
#dump 1 all image 2000 image.*.jpg type type zoom 1.6
|
|
#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
|
|
|
|
reset_timestep 0
|
|
run 60000
|