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lammps/lib/qmmm/example-ec/mm-slave/data.single_water
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data.single_water
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LAMMPS data file for water
3 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper 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
Atoms
1 0 1 0.00000 4.890520 4.325756 3.842052
2 0 2 0.00000 3.893761 4.308535 3.950637
3 0 2 0.00000 4.946166 4.514250 2.851741
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