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lammps/lib/qmmm/example1/mm-slave/data.single_water
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data.single_water
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LAMMPS data file for water
3 atoms
2 bonds
1 angles
2 atom types
1 bond types
1 angle types
0.0 9.865 xlo xhi
0.0 9.865 ylo yhi
0.0 9.865 zlo zhi
Masses
1 15.9994
2 1.008
Pair Coeffs
1 0.102 3.188
2 0.000 0.000
Bond Coeffs
1 450 0.9572
Angle Coeffs
1 55.0 104.52
Atoms
1 0 1 -0.8340 4.890520 4.325756 3.842052
2 0 2 0.41700 3.893761 4.308535 3.950637
3 0 2 0.41700 4.946166 4.514250 2.851741
Bonds
1 1 1 2
2 1 1 3
Angles
1 1 2 1 3
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