(11g) A Database of Chemical Reaction Templates for REACTER

REACTER is a method for modeling chemical reactions in classical molecular dynamics (MD) simulations. We introduce a comprehensive library of reactions compatible with classical force fields and relevant to organic and polymer chemistry, which transforms REACTER into a plug-and-play reactive MD tool. The reaction library is enabled by the type label framework recently introduced into LAMMPS by the author, allowing database entries to be expressed in a format that is portable between different simulations. Previously, users were required to create reaction templates from scratch for every new reaction mechanism they wanted to model. A library for REACTER allows a particular reaction to be specified by name or queried via a substructure search, and the reaction database is referenced to activate that mechanism in the simulation. Automating this step in the workflow eliminates the most time-consuming and error-prone part of using REACTER, greatly streamlining the process of adding chemical reactivity into classical force fields. In particular, scanning through complex configurations of various polymer chemistries is made possible. This automated generation of atomic configurations for polymeric and composite materials is a particularly challenging bottleneck in the polymer informatics field. We demonstrate a workflow for incorporating the resulting properties of each configuration into optimization or machine learning schemes.