mooonpy.template package

Reaction-template tools for mooonpy. Builds pre/post Molspaces and a map data structure for use with LAMMPS fix bond/react (the REACTER workflow).

Submodules

• mooonpy.template.fragment module
  • Fragment
    • Fragment.assembled()
    • Fragment.from_initiator_and_edges()
    • Fragment.from_initiator_steps()
    • Fragment.from_interior()
• mooonpy.template.mapfile module
  • write_mapfile()
• mooonpy.template.ntafile module
  • canonicalize_ntas()
  • extract_nta()
  • write_ntafile()
• mooonpy.template.reaction module
  • ReactionTemplate
    • ReactionTemplate.write_data()
    • ReactionTemplate.write_map()