# LAMMPS Molecule File
# Licensed under CC BY 4.0
# A Set of Tutorials for the LAMMPS Simulation Package (LiveCoMS, 2025)
# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
# Please cite doi.org/10.33011/livecoms.6.1.3037
# Find more on GitHub: https://github.com/lammpstutorials

3 atoms
2 bonds
1 angles

Coords

1    0 0 0
2    0.9584 0 0
3    -0.23996 0.92787 0

Types

1        O
2        H
3        H

Charges

1       -1.1128
2        0.5564
3        0.5564

Bonds

1   O-H      1      2
2   O-H      1      3

Angles

1   H-O-H    2      1      3

Shake Flags

1 1
2 1
3 1

Shake Atoms

1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types

1 O-H O-H H-O-H
2 O-H O-H H-O-H
3 O-H O-H H-O-H

Special Bond Counts

1 2 0 0
2 1 1 0
3 1 1 0

Special Bonds

1 2 3
2 1 3
3 1 2