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# 3d soft repulsive particles
units real
atom_style atomic
lattice fcc 5.0 origin 0.1 0.1 0.1
region box block -5 5 -5 5 -5 5
create_box 2 box
create_atoms 1 box
set type 1 type/ratio 2 0.5 424662346
mass * 1.0
velocity all create 3.0 87287
pair_style python 9.0
pair_coeff * * py_pot.Harmonic A B
neighbor 1.0 bin
neigh_modify every 2 delay 4 check yes
fix 1 all nve
thermo 50
run 250 post no
write_restart repulsive.restart
clear
read_restart repulsive.restart
pair_style python 10.0
pair_coeff * * py_pot.Harmonic A B
shell rm -f python.dat
pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A
pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B
pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B
fix 1 all nve
thermo 50
run 250 post no
clear
read_restart repulsive.restart
pair_style harmonic/cut
pair_coeff 1 1 0.2 9.0
pair_coeff 2 2 0.4 9.0
shell rm -f harmonic.dat
pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1
pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2
pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2
neighbor 1.0 bin
neigh_modify every 2 delay 4 check yes
fix 1 all nve
thermo 50
run 250 post no
clear
read_restart repulsive.restart
pair_style table spline 1000
pair_coeff 1 1 python.dat PYTH_A_A
pair_coeff 1 2 python.dat PYTH_A_B
pair_coeff 2 2 python.dat PYTH_B_B
neighbor 1.0 bin
neigh_modify every 2 delay 4 check yes
fix 1 all nve
thermo 50
run 250 post no
# remove temporary files
shell rm repulsive.restart harmonic.dat python.dat
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