# LAMMPS Input File (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# 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 OW

2 HW

3 HW

Charges

1 -1.1128

2 0.5564

3 0.5564

Bonds

1 OW-HW 1 2

2 OW-HW 1 3

Angles

1 HW-OW-HW 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 OW-HW OW-HW HW-OW-HW

2 OW-HW OW-HW HW-OW-HW

3 OW-HW OW-HW HW-OW-HW

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