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An Efficient and Accurate Model for Water with an Improved Non-Bonded Potential

preprint
submitted on 19.05.2020 and posted on 20.05.2020 by Mohamad Mohebifar, Christopher Rowley
A molecular mechanical model for liquid water is developed that uses a physically-motivated potential to represent Pauli repulsion and dispersion instead of the standard Lennard-Jones potential. The model has three-atomic sites and a virtual site located on the ∠HOH bisector (i.e., a TIP4P-type model). Pauli-repulsive interactions are represented using a Buckingham-type exponential decay potential. Dispersion interactions are represented by both and terms. This higher order dispersion term has been neglected by most force fields. The ForceBalance code was used to define parameters that optimally reproduce the experimental physical properties of liquid water. The resulting model is in good agreement with the experimental density, dielectric constant, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, diffusion coefficient, and radial distribution function. A GPU-accelerated implementation of this improved non-bonded potential can be employed in OpenMM without modification by using the CustomNonBondedForce feature. Efficient and automated parameterization of these non-bonded potentials provides a rational strategy to define a new molecular mechanical force field that treats repulsion and dispersion interactions more rigorously without major modifications to existing simulation codes or a substantially larger computational cost.

Funding

Natural Sciences and Engineering Research Council

History

Email Address of Submitting Author

crowley@mun.ca

Institution

Memorial University of Newfoundland

Country

Canada

ORCID For Submitting Author

0000-0002-0205-952X

Declaration of Conflict of Interest

no conflict of interest

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