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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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