skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Polarizable Water Potential Derived from a Model Electron Density

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1];  [2];  [2]; ORCiD logo [2]
  1. Washington Univ., St. Louis, MO (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Washington Univ., St. Louis, MO (United States)
+ Show Author Affiliations

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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); National Institutes of Health (NIH)
Grant/Contract Number:
NA0003525; R01 GM106137; R01 GM114237
OSTI ID:
1830522
Report Number(s):
SAND-2021-13658J; 701252
Journal Information:
Journal of Chemical Theory and Computation, Vol. 17, Issue 11; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (113)

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis journal August 2019
Energy Component Analysis of π Interactions journal June 2012
Self‐Diffusion in Liquid Water to −31°C journal December 1972
Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution journal December 2003
Predictions of the Properties of Water from First Principles journal March 2007
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations journal October 2017
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant journal December 2011
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer journal January 2006
How good are polarizable and flexible models for water: Insights from a many-body perspective journal August 2020
Water Pair and Three-Body Potential of Spectroscopic Quality from Ab Initio Calculations journal May 2000
The influence of water potential in simulation: a catabolite activator protein case study journal July 2019
New intermolecular energy calculation scheme: applications to potential surface and liquid properties of water journal February 1990
Transition structures for the interchange of hydrogen atoms within the water dimer journal January 1990
Many-body effects of dispersion interaction journal August 2006
Comparison of simple potential functions for simulating liquid water journal July 1983
The Structure and Properties of Water book January 2005
Intermolecular forces in simple systems journal January 1977
QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential journal May 2018
Physical Molecular Mechanics Method for Damped Dispersion journal April 2017
Many-Body Effects in Intermolecular Forces journal November 1994
Testing the quality of some recent water–water potentials
  • van Duijneveldt-van de Rijdt, J. G. C. M.; Mooij, W. T. M.; van Duijneveldt, F. B.
  • Physical Chemistry Chemical Physics, Vol. 5, Issue 6 https://doi.org/10.1039/b205307a
journal February 2003
Development of a simple, self-consistent polarizable model for liquid water journal January 2003
General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field journal May 2015
International Tables of the Surface Tension of Water journal July 1983
Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field journal December 2003
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes journal November 1994
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Screened Electrostatic Interactions in Molecular Mechanics journal September 2014
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Ab initio theory and modeling of water journal September 2017
Online complete basis set limit extrapolation calculator journal September 2017
Including Charge Penetration Effects in Molecular Modeling journal October 2010
The structure of water around the compressibility minimum journal December 2014
Simple Liquid Models with Corrected Dielectric Constants journal March 2012
Canonical sampling through velocity rescaling journal January 2007
Improved simulation of liquid water by molecular dynamics journal February 1974
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water journal January 1981
Sixteen Thousand Evaluated Experimental Thermodynamic Property Data for Water and Steam journal September 1991
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water journal February 2008
Comment on “On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy” [J. Chem. Phys. 104 , 8821 (1996)] journal July 1998
A physically grounded damped dispersion model with particle mesh Ewald summation journal August 2018
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions journal October 2004
Simulation of Ca 2+ and Mg 2+ Solvation Using Polarizable Atomic Multipole Potential journal September 2006
Polarizable Water Model for the Coarse-Grained MARTINI Force Field journal June 2010
Energy of Interaction between Two Molecules journal April 1966
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures journal April 2009
Towards a force field based on density fitting journal March 2006
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements journal January 2000
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes journal July 2011
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew journal May 2004
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal March 2011
Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs journal June 2017
Extended MARTINI water model for heat transfer studies journal November 2019
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients journal April 1984
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses journal January 2002
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H 2 O) m , m = 2-6, 8, 11, 16, and 17 journal June 2015
Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field
  • 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 Proceedings https://doi.org/10.1063/1.5012297
conference January 2017
Building Force Fields: An Automatic, Systematic, and Reproducible Approach journal May 2014
Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules journal August 2011
Density, thermal expansivity, and compressibility of liquid water from 0.deg. to 150.deg.. Correlations and tables for atmospheric pressure and saturation reviewed and expressed on 1968 temperature scale journal January 1975
Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials journal October 2005
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory journal August 2011
Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data journal November 2012
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution journal June 1997
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation journal May 2003
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient journal November 2013
Molecular mechanics. The MM3 force field for hydrocarbons. 1 journal November 1989
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model journal September 2014
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions journal May 2000
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions journal August 1933
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning conference November 2020
Family of Oxygen–Oxygen Radial Distribution Functions for Water journal July 2015
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Interaction Models for Water in Relation to Protein Hydration book January 1981
Geometry-dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides journal February 1995
Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods journal November 2006
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field journal June 2014
The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use journal June 2002
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice journal November 2016
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory journal November 2013
Self-diffusion in normal and heavy water in the range 1-45.deg. journal March 1973
Six-site polarizable model of water based on the classical Drude oscillator journal January 2013
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters journal May 2010
Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties journal January 1998
Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential journal March 2007
Evaluation of charge penetration between distributed multipolar expansions journal May 2000
Surface Tension of Supercooled Water Determined by Using a Counterpressure Capillary Rise Method journal April 2015
Towards an accurate intermolecular potential for water journal October 1992
A polarizable, charge transfer model of water using the drude oscillator: Influence of Charge Transfer on the Drude Oscillator journal June 2016
Tinker 8: Software Tools for Molecular Design journal August 2018
Development of an AMOEBA water model using GEM distributed multipoles journal August 2015
The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure? journal January 2013
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations journal March 2014
Classical Pauli repulsion: An anisotropic, atomic multipole model journal February 2019
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald journal May 2014
The Statistical Mechanical Theory of Surface Tension journal March 1949
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules journal December 1996
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs journal March 2015
Understanding Molecular Simulation book January 2002
Empirical correction to density functional theory for van der Waals interactions journal January 2002
Accurate modeling of the intramolecular electrostatic energy of proteins journal July 1995
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles journal January 2016
Competing quantum effects in the dynamics of a flexible water model journal July 2009
Two-centre integrals occurring in the theory of molecular structure journal April 1942
Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential journal December 2019
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism journal May 2013
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method journal March 1998
A post-Hartree–Fock model of intermolecular interactions journal July 2005
Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations journal July 1995
The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials journal May 2006
Damping functions in the effective fragment potential method journal April 2009
Intermolecular Forces in the Region of Small Orbital Overlap journal March 1967

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
molecular mechanics
energy
oligomers
potential energy
molecules