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lines changed Original file line number Diff line number Diff line change @@ -9,35 +9,41 @@ units lj
99dimension 3
1010atom_style atomic
1111boundary p p p
12+
1213# 2) System definition
1314region simbox block -20 20 -20 20 -20 20
1415create_box 2 simbox
1516create_atoms 1 random 1500 34134 simbox overlap 0.3
1617create_atoms 2 random 100 12756 simbox overlap 0.3
18+
1719# 3) Settings
1820mass 1 1.0
1921mass 2 5.0
2022pair_style lj/cut 4.0
2123pair_coeff 1 1 1.0 1.0
2224pair_coeff 2 2 0.5 3.0
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2326# 4) Visualization
2427thermo 10
2528thermo_style custom step etotal press
29+
2630# 5) Run
2731minimize 1.0e-6 1.0e-6 1000 10000
28- stop
32+
2933# PART B - MOLECULAR DYNAMICS
3034# 4) Visualization
3135thermo 50
3236thermo_style custom step temp etotal pe ke press
33- dump viz all image 100 myimage− *.ppm type type &
37+ dump viz all image 100 myimage- *.ppm type type &
3438 size 800 800 zoom 1.452 shiny 0.7 fsaa yes &
3539 view 80 10 box yes 0.025 axes no 0.0 0.0 &
3640 center s 0.483725 0.510373 0.510373
3741dump_modify viz pad 9 boxcolor royalblue &
3842 backcolor white adiam 1 1.6 adiam 2 4.8
43+
3944# 5) Run
4045fix mynve all nve
4146fix mylgv all langevin 1.0 1.0 0.1 10917
4247timestep 0.005
4348run 15000
49+
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