56 lines
1.2 KiB
Plaintext
56 lines
1.2 KiB
Plaintext
# flat membrane demo
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variable r0 equal 0.97
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variable d1 equal ${r0}
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variable d2 equal sqrt(3.0)*${r0}
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variable d3 equal 3.0*${r0}
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variable ro equal 2./${d1}/${d2}/${d3}
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variable T equal 0.23
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variable LD equal 1.0
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units lj
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atom_style ellipsoid
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boundary p p p
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lattice custom ${ro} a1 ${d1} 0.0 0.0 a2 0.0 ${d2} 0.0 &
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a3 0.0 0.0 ${d3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0
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region box block 0 40 0 24 -20 20
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create_box 1 box
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region membrane block 0 40 0 24 -0.5 0.5
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create_atoms 1 region membrane
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group membrane region membrane
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set type 1 mass 1.0
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set type 1 shape 1 0.99 0.99
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set group all quat 0 -1 0 90
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#compute memb all temp/com
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#compute rot all temp/asphere bias memb
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velocity all create ${T} 87287 loop geom
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pair_style ylz 2.6
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pair_coeff * * 1.0 1.0 4 3 0.0 2.6
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neighbor 1.0 bin
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thermo_style custom step temp press pxx pyy
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thermo 200
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timestep 0.01
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#dump 1 all atom 10 dump_onlymembrane.lammpstrj
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fix 1 all langevin ${T} ${T} ${LD} 48279
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fix 2 all nve/asphere
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run 3000
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