Adaptive Resolution Simulation of Liquid Water
arXiv:cond-mat/0611544 · doi:10.1088/0953-8984/19/29/292201
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.
4 pages, 3 figures; changed figure 2
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- Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives