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A simple polarizable model of water based on classical Drude oscillators

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A simple polarizable model of water based on classical Drude oscillators (English)

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author name string

Guillaume Lamoureux

series ordinal

1

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Alexander D. MacKerell

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2

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Benoı̂t Roux

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3

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language of work or name

English

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publication date

8 September 2003

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published in

Journal of Chemical Physics

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volume

119

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issue

10

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page(s)

5185-5197

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cites work

Polarizable force fields

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21 January 2018

Comparison of simple potential functions for simulating liquid water

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The Water Dipole Moment in Water Clusters

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Structures, energetics, and spectra of fluoride–water clusters F−(H2O)n, n=1–6: Ab initio study

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Spectroscopic determination of the OH- solvation shell in the OH-.(H2O)n clusters

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21 January 2018

Development of a simple, self-consistent polarizable model for liquid water

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21 January 2018

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

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21 January 2018

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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Computer simulation and the dielectric constant of polarizable polar systems

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On the calculation of the frequency-dependent dielectric constant in computer simulations

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A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

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Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

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Electrical properties of free surface of water and aqueous solutions.

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Identifiers

DOI

10.1063/1.1598191

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(Q58846560)

A simple polarizable model of water based on classical Drude oscillators

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