47 lines
1.0 KiB
XML
47 lines
1.0 KiB
XML
# MM for water dimer
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units real
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atom_style full
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bond_style harmonic
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angle_style harmonic
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read_data data.water.dimer.mm
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group mm molecule 1
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group qm molecule 2
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# pair style must define stand-alone short-range Coulombics
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pair_style lj/cut/coul/cut 6.0
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pair_coeff 1 1 0.13506 3.166
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pair_coeff 2 2 0.0 1.0
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#velocity all create 300.0 458732
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neighbor 1.0 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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compute 1 all pair/local dist
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compute 2 all reduce max c_1
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variable fxabs atom abs(fx)
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variable fyabs atom abs(fy)
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variable fzabs atom abs(fz)
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variable qabs atom abs(q)
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compute 3 all reduce max v_fxabs v_fyabs v_fzabs v_qabs
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dump 1 all custom 1 dump.water.dimer.mm id x y z q fx fy fz
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dump_modify 1 sort id format float "%20.16g"
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timestep 1.0
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thermo_style custom step cpu temp ke evdwl ecoul epair emol elong &
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pe etotal press c_2 c_3[*]
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thermo 1
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run 10
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