Perpendicular Crossing Chains Enable High Mobility in a Non-Crystalline Conjugated Polymer: Molecular Dynamics Forcefields and Structures

This repository contains molecular dynamics forcefields and structures used to produce results described in the research article: "Perpendicular Crossing Chains Enable High Mobility in a Non-Crystalline Conjugated Polymer" The following data is available: Coarse-grained forcefields of the conjugated polymer C16-IDTBT (12mer and 24mer). Coarse-grained structures of single chains of C16-IDTBT (12mer and 24mer). (Compressed to .zip) Coarse-grained structures of thin film models (1 x C16-IDTBT 24mers, 3 x C16-IDTBT 12mers, 3 x P3HT 48mers, 3 x PffBT4T-2OD 12mers). (Compressed to .zip) Backmapped (atomistic) structures of thin film models (1 x C16-IDTBT 24mers, 3 x C16-IDTBT 12mers, 3 x P3HT 48mers, 3 x PffBT4T-2OD 12mers). Coarse-grained models are based on the MARTINI forcefield: Souza, P. et al., Nature Methods, 2021, (https://doi.org/10.1038/s41592-021-01098-3). Atomistic models are based on the OPLS-AA forcefield: Kaminski, G. A. et al., J. Phys. Chem. B, 2001, (https://doi.org/10.1021/jp003919d). For any further data related to this research article, please contact the authors.