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REACTER is a protocol for modeling chemical reactions in classical molecular dynamics simulations.



For more details about the type label framework, see our paper recently published in J. Phys. Chem. B!


Type labels have arrived! Type labels allow you to specify atom types with characters rather than arbitrary numbers. For example, atom type labels can correspond to those of a particular force field. This functionality eliminates the tedious step of making sure atom types, bond types, etc. are chosen consistently when reading in a data file and multiple molecule templates. In other words, input files are more universal.

1) New keywords:
       - rate_limit: enforce a reaction rate for each reaction
       - rescale_charges: ensure the total charge of reaction site remains constant
2) Support for per-bond variables for custom constraint: 
       - For example, allows bond force to determine when reactions occur


1) Advanced reaction constraints:
      - Root-mean-square deviation: geometrical constraint
      - Custom constraint: incorporate values from LAMMPS variables

2) Create new atoms bonded to existing atoms
      - New atoms positioned based on best-fit with reaction site

See the LAMMPS manual for details.
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