Kulmala (2010)

Provides

Overview

Implements forcefield found in “Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study”, V. Loukonen, T. Kurten, I. K. Ortega, H. Vehkamaki, A. A. H. Padua, K. Sellegri, and M. Kulmala, Atmos. Chem. Phys. 10, 4961 (2010).

The forcefield covers water (SPC/E), the hydronium ion, ammonia, the ammonium ion, sulfuric acid, the hydrogensulfate ion, and the dimethylammonium ion. Based on OPLS-AA parameters, and augmented by QM-derived values.

Implementation Notes

Intramolecular Parameters

• Bond term parameters for HCD-CDM and angle term parameters for HCD-CDM-HCD are not present in the SI, and so are taken from the original OPLS-AA forcefield.