Multisite Ion Models That Improve Coordination and Free Energy Calculations in Molecular Dynamics Simulations.

@article{Saxena2013MultisiteIM,
  title={Multisite Ion Models That Improve Coordination and Free Energy Calculations in Molecular Dynamics Simulations.},
  author={Akansha Saxena and David Sept},
  journal={Journal of chemical theory and computation},
  year={2013},
  volume={9 8},
  pages={3538-42}
}
Current ion models in molecular mechanics are simple spheres, and their interactions are solely determined from the van der Waals radius of the sphere and the total charge. Here, we introduce a model where we distribute the total charge of the ion into n-dummy centers that are placed in the direction of the coordinating atoms. We have parametrized this… CONTINUE READING