41 lines
1.6 KiB
Plaintext
41 lines
1.6 KiB
Plaintext
units lj
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dimension 3
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boundary m m m
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atom_style bpm/sphere
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special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
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newton on off
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comm_modify vel yes cutoff 3.3
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region box block -15 15 -15 15 0 60.0
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create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50
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molecule my_mol "rect.mol"
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region wall_cyl cylinder z 0.0 0.0 10.0 EDGE EDGE side in
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region dropzone cylinder z 0.0 0.0 10.0 40.0 50.0 side in
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pair_style gran/hertz/history 1.0 NULL 0.5 NULL 0.1 1
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bond_style bpm/rotational
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pair_coeff 1 1
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bond_coeff 1 1.0 0.2 0.01 0.01 2.0 0.4 0.02 0.02 0.2 0.04 0.002 0.002
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compute nbond all nbond/atom
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compute tbond all reduce sum c_nbond
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compute bond_ids all property/local batom1 batom2
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compute bond_properties all bond/local dist b1
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compute_modify thermo_temp dynamic/dof yes
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fix 1 all wall/gran hertz/history 1.0 NULL 0.5 NULL 0.1 1 zplane 0.0 NULL
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fix 2 all wall/gran/region hertz/history 1.0 NULL 0.5 NULL 0.1 1 region wall_cyl
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fix 3 all gravity 1e-4 vector 0 0 -1
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fix 4 all deposit 40 0 1500 712511343 mol my_mol region dropzone near 2.0 vz -0.05 -0.05
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fix 5 all nve/bpm/sphere
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timestep 0.05
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thermo_style custom step ke pe pxx pyy pzz c_tbond
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thermo 100
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#dump 1 all custom 500 atomDump id radius x y z c_nbond mol
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#dump 2 all local 500 bondDump c_bond_ids[*] c_bond_properties[*]
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#dump_modify 2 colname 1 "id1" colname 2 "id2" colname 3 "r" colname 4 "r0"
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run 100000
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