# LAMMPS Input 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

kspace_style pppm 1e-5
read_restart merge.restart

group ends type OAlc
variable xcm equal xcm(ends,x)
variable oxies atom type==label2type(atom,OAlc)
variable end1 atom v_oxies*(x>v_xcm)
variable end2 atom v_oxies*(x