Dear users,
I am sorry if this question has already been asked previously (though I found no related thread) .
I want to simulate moving atoms with obstacle like a box in a simulation box.(by Lj units)
But I can not reflect on boundary of box.
What should I use any commands?
If you can do,please tell me the example of script.
I wrote this script↓
units lj
atom_style sphere
#dimension 2
lattice sc 0.001
region box block 0 5 0 5 0 5 side in
create_box 2 box
create_atoms 1 box
region maru sphere 25.0 25.0 25.0 10.0 side out
region box2 block 12.5 37.5 12.5 37.5 12.5 37.5 side out
group a1 region box
group a2 region maru
group a3 region box2
fix wall a2 wall/region maru lj126 3.0 3.0 1.0
#fix ref a2 wall/reflect xlo EDGE xhi EDGE
#fix plane a1 wall/gran/region hertz/history 100.0 200.0 200.0 100.0 0.0 0 region box2
set group all type/fraction 2 0.900 1000
set type 1 mass 9
set type 2 mass 1
velocity all create 1.44 87287 loop geom
#multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
comm_modify mode multi
#colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 3 all nvt temp 2.0 2.0 2.0
#fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
#fix 2 all enforce2d
dump 1 all atom 1000 box2re.colloid
#dump 2 all image 1000 image.*.jpg type type&
zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie1.mpg type type&
zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Cheers
Ryota Yokokawa
ryota0730pad@…1125…