Abstract
In this work, we have developed an anisotropic polarizable model for the AMOEBA force field that is derived from electrostatic fitting on a gas phase water molecule as the primary approach to improve the many-body polarization model. We validate our approach using small to large water cluster benchmark data sets and ambient liquid water properties and through comparisons to a variational energy decomposition analysis breakdown of molecular interactions for water and water-ion trimer systems. We find that the accounting of anisotropy polarization for a single water molecule demonstrably improves the description of the many-body polarization energy in all cases. This study provides a proof of principle for extending our protocol for developing a general purpose anisotropic polarizable force field for other biological and material functional groups to better describe complex and asymmetric environments for which accurate polarization models are most needed.
| Original language | English |
|---|---|
| Pages (from-to) | 6722-6733 |
| Number of pages | 12 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 14 |
| Issue number | 12 |
| DOIs | |
| State | Published - Dec 11 2018 |
| Externally published | Yes |
Funding
We thank the National Science Foundation for support under Grant No. CHE-1665315. This research used computational resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.