This repository contains simulation input files for the molecular dynamics simulations from the publication:
Control over Ba(ii)-mediated single-chain polymer nanoparticle compaction by dynamic metal complexation, by Sebastian Gillhuber,† Jochen A. Kammerer,† Ada Quinn,† Joshua O. Holloway, Kai Mundsinger, Evelina Liarou, Dmitri Golberg, Hendrik Frisch, Megan L. O'Mara,• Christopher Barner-Kowollik• and Peter W. Roesky.•.
The full manuscript can be accessed at https://doi.org/10.1039/D5PY00883B.
- BaSCNP_gromos54a7_atb.ff is a forcefield folder used in the PolyConstruct workflow
- polymer_generation contains scripts to generate SCNPs
- simulation_input_files contains input files and final coordinates for all production simulations discussed in the above citation.