Document Type
Article
Publication Date
1-2025
Abstract
We incorporated Espaloma forcefield parameterization into MoSDeF tools for performing molecular dynamics simulations of organic molecules with HOOMD-Blue. We compared equilibrium morphologies predicted for perylene and poly-3-hexylthiophene (P3HT) with the ESP-UA forcefield in the present work against prior work using the OPLS-UA forcefield. We found that, after resolving the chemical ambiguities in molecular topologies, ESP-UA is similar to GAFF. We observed the clustering/melting phase behavior to be similar between ESP-UA and OPLS-UA, but the base energy unit of OPLS-UA was found to better connect to experimentally measured transition temperatures. Short-range ordering measured by radial distribution functions was found to be essentially identical between the two forcefields, and the long-range ordering measured by grazing incidence X-ray scattering was qualitatively similar, with ESP-UA matching experiments better than OPLS-UA. We concluded that Espaloma offers promise in the automated screening of molecules that are from more complex chemical spaces.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Publication Information
Paul, Madilyn E.; Jones, Chris D.; and Jankowski, Eric. (2025). "Validating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows". International Journal of Molecular Sciences, 26(2), 478. https://doi.org/10.3390/ijms26020478
Comments
The related dataset to this article:
Paul, Madilyn E.; Jones, Chris D.; and Jankowski, Eric. (2024). Dataset for Validating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows [Data set]. Boise State University ScholarWorks, Materials Science and Engineering Data. https://doi.org/10.18122/mse_data.42.boisestate