A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.
Rackers, Joshua A., et al. "Polarizable Water Potential Derived from a Model Electron Density." Journal of Chemical Theory and Computation, vol. 17, no. 11, Oct. 2021. https://doi.org/10.1021/acs.jctc.1c00628
Rackers, Joshua A., Silva, Roseane R., Wang, Zhi, & Ponder, Jay W. (2021). Polarizable Water Potential Derived from a Model Electron Density. Journal of Chemical Theory and Computation, 17(11). https://doi.org/10.1021/acs.jctc.1c00628
Rackers, Joshua A., Silva, Roseane R., Wang, Zhi, et al., "Polarizable Water Potential Derived from a Model Electron Density," Journal of Chemical Theory and Computation 17, no. 11 (2021), https://doi.org/10.1021/acs.jctc.1c00628
@article{osti_1830522,
author = {Rackers, Joshua A. and Silva, Roseane R. and Wang, Zhi and Ponder, Jay W.},
title = {Polarizable Water Potential Derived from a Model Electron Density},
annote = {A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.},
doi = {10.1021/acs.jctc.1c00628},
url = {https://www.osti.gov/biblio/1830522},
journal = {Journal of Chemical Theory and Computation},
issn = {ISSN 1549-9618},
number = {11},
volume = {17},
place = {United States},
publisher = {American Chemical Society},
year = {2021},
month = {10}}
Lagardère, Louis; El-Khoury, Léa; Naseem-Khan, Sehr
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017), AIP Conference Proceedingshttps://doi.org/10.1063/1.5012297