44 lines
1006 B
Plaintext
44 lines
1006 B
Plaintext
# water box with AMOEBA or HIPPO
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units real
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boundary p p p
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atom_style amoeba
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bond_style class2
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angle_style amoeba
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dihedral_style none
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# per-atom properties required by AMOEBA or HIPPO
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fix amtype all property/atom i_amtype ghost yes
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fix extra all property/atom i_amgroup d_redID d_pval ghost yes
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fix extra2 all property/atom i_polaxe d2_xyzaxis 3
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# read data file
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read_data data.water_box.hippo fix amtype NULL "Tinker Types"
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# force field
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pair_style hippo
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pair_coeff * * hippo_water.prm hippo_water_box.key
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special_bonds lj/coul 0.5 0.5 0.5 one/five yes
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# thermo output
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compute virial all pressure NULL virial
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thermo_style custom step temp epair ebond eangle edihed eimp &
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emol etotal press c_virial[*]
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#dump 1 all custom 10 dump.water_box id type x y z fx fy fz
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#dump_modify 1 sort id
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# dynamics
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fix 1 all nve
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thermo 10
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run 100
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