41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
# RDX coarse-grain model
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units metal # ev, ps
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atom_style dpd
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atom_modify map array
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lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
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variable xrep equal 10.0
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variable yrep equal 10.0
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variable zrep equal 10.0
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region box block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
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create_box 2 box
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region atoms block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
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create_atoms 1 region atoms
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variable newx equal xhi*0.99998623082367843
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variable newy equal yhi*0.96972098958539854
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change_box all x final 0.0 ${newx} y final 0.0 ${newy} remap units box
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comm_modify vel yes
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mass * 222.12
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timestep 0.01
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pair_style multi/lucy linear 74923
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pair_coeff * * table.multibody KEYWORD 16.00
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fix 2 all nve
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neighbor 0.0 bin
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neigh_modify every 1 delay 0 check no once no
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variable totEnergy equal pe+ke
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thermo 1
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thermo_style custom step temp press vol pe ke v_totEnergy pxx pyy pzz lx ly lz
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thermo_modify format float %15.8f flush yes
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velocity all create 300.00 9198783 mom yes rot yes dist gaussian
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run 100
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