FEATURES

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 on the total number of reactions

• 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)