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Standard Features of the REACTER Protocol

Full LAMMPS Documentation here


Additional Capabilities

  • Competing and/or reversible reactions

  • Reactions triggered by breaking bonds

  • Specify reaction as inter- or intramolecular

  • Coarse-grained models

  • Chiral-sensitive reactions

  • Limit the total number of reactions

  • Limit the reaction rate

  • Use per-atom and/or per-bond variables in custom reaction constraints

  • Constraints in terms of sets of atoms

More Options

  • Customize behavior of reacting atoms

  • Specify subset of simulation to be reactive

  • Update molecule IDs after reaction (default)

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