Recent Updates (see below)
EXPLORE
A protocol for modeling chemical reactions in classical molecular dynamics simulations.
(2022):
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
(2021):
1) Advanced reaction constraints:
- Root-mean-square deviation: geometrical constraint
- Custom constraint: incorporate values from LAMMPS variables
2) Create atoms, in specific positions with respect to reaction site
See the LAMMPS manual for details.
