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

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2025, Part II:

The 'rate_limit' and 'max_rxn' keywords have been refactored to be 'common keywords', allowing reaction limits to apply to groups of reactions. For example, if multiple reactions belong the same class, the relative rates of different classes of reactions can be enforced.

2025, Part I:

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.
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REACTER is developed and maintained by the NanoCIPHER Lab

Contact Us:

Prof. Jacob Gissinger: jgissing@stevens.edu

© 2023 by reacter.org

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