45 lines
974 B
Plaintext
45 lines
974 B
Plaintext
# water dimer with AMOEBA or HIPPO
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units real
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boundary s s s
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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 &
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i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
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fix extra2 all property/atom i_polaxe
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# read data file
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read_data data.water_dimer.amoeba fix amtype NULL "Tinker Types"
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# force field
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pair_style amoeba
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pair_coeff * * amoeba_water.prm amoeba_water.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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# zero step run
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#run 0
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# dynamics
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thermo 1
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fix 1 all nve
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run 100
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