When I simulate 2D ellipsoidal in LAMMPS, the particles usually appear to overlap just like in the figure.
and the distribution function also show the overlap,
I try to change different parameters in gay-berne potential, but failed.
So, I wonder there is any tips when we apply gay-berne potential to avoid the overlap.
Thanks a lot!
The code I use is:
units lj
atom_style ellipsoid
dimension 2
boundary p p p #periodic boundary cond. in each direction
region box block 0 40 0 40 -0.65 0.65
lattice sq 0.18
create_box 1 box
create_atoms 1 box
set type 1 mass 1.0
set type 1 shape 3.0 1.0 1.0
compute rot all temp/asphere
velocity all create 0.8 87287 loop geom
pair_style gayberne 1.0 1.0 1.0 6.0
pair_coeff 1 1 1.0 1.0 1.0 1.0 1.0 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
minimize 0.0 20 10000 10000
reset_timestep 0
timestep 0.002
fix 1 all nve/asphere
fix 2 all langevin 0.2 0.2 2.0 48279 angmom 0.0
fix 3 all enforce2d
run 100000
reset_timestep 0
compute w all property/atom quatw quati quatj quatk
dump * all custom 400 data*.dat &
id type x y z c_w[1] c_w[2] c_w[3] c_w[4]
dump 3 all movie 400 movie.mpg type type &
zoom 1.6 center d 0.5 0.5 0.5
run 40000