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

2025:
A set of tutorials for LAMMPS has been published! They are an excellent, interactive way to get started running molecular simulations using LAMMPS.
Paper is here: DOI: https://doi.org/10.33011/livecoms.6.1.3037
Website is here: https://lammpstutorials.github.io/
See Tutorial 8 for an example of polymerizing polystyrene around a carbon nanotube using REACTER!
2024, Part II:
A REACTER update has been published! The paper describes the many features added since ~2020, and presents new case studies for how to use REACTER to model molecular machines, hierarchical polymers, and catalytic systems.
DOI: https://doi.org/10.1016/j.cpc.2024.109287
2024, Part I:
For more details about the type label framework, see our paper recently published in J. Phys. Chem. B!
DOI: https://doi.org/10.1021/acs.jpcb.3c08419
2023:
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.
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 new atoms bonded to existing atoms
- New atoms positioned based on best-fit with reaction site
See the LAMMPS manual for details.
REACTER is developed and maintained by the NanoCIPHER Lab
Contact Us:
Prof. Jacob Gissinger: jgissing@stevens.edu
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