# 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 # H2O O
2 1.012 0 0	# H2O H
3 -0.4 0.929 0 # H2O H

Types

1 OW
2 HW
3 HW

Charges

1 -0.82 # H2O O (SPC/Fw)
2 0.41 # H2O H (SPC/Fw)
3 0.41 # H2O H (SPC/Fw)

Bonds

1 OW-HW 1 2
2 OW-HW 1 3

Angles

1 HW-OW-HW 2 1 3