AutoREACTER is a Python-based toolkit for managing and automating reaction modeling in LAMMPS, developed as part of the Multiscale Polymer Toolkit (MuPT).
This repository is in beta and under active development — APIs and functionality may change without notice.
For now, the package supports only the reaction types below and their relevant functional groups.
- Hydroxy–carboxylic acid polycondensation (including hydroxy–carboxylic acid self-/co-polycondensation)
- Hydroxy acid halide polycondensation (including self-condensation and mixed halide cases)
- Diol + di-acid halide polycondensation
- Diol + di-carboxylic acid polycondensation
- Amino acid polycondensation (including amino acid self-/co-polycondensation)
- Diamine + di-carboxylic acid polycondensation
- Diamine + di-carboxylic acid halide polycondensation
git clone https://github.com/NanoCIPHER-Lab/AutoREACTERSee: examples/README.md for usage guidelines and examples.