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arXiv · cond-mat/0611544

Adaptive Resolution Simulation of Liquid Water

Matej Praprotnik·Luigi Delle Site·Kurt Kremer·Silvina Matysiak·Cecilia Clementi
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Abstract

We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct description of all essential thermodynamic and structural properties of liquid water.

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Matej Praprotnik, Luigi Delle Site, Kurt Kremer, Silvina Matysiak, Cecilia Clementi. 2006-12-06. Adaptive Resolution Simulation of Liquid Water. https://doi.org/10.1088/0953-8984%2F19%2F29%2F292201

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