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chem-ph1994★ 1.2k cited
Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
Steven W. Rick, Steven J. Stuart, B. J. Berne
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for tr…
chem-ph1994
The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics
Steven W. Rick, B. J. Berne
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the so…