期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 125, 期 3-6, 页码 335-344出版社
SPRINGER
DOI: 10.1007/s00214-009-0590-4
关键词
Water; Molecular dynamics; Multiscaling
Simultaneous representation of molecules at an all-atom and coarse-grained level, as required by multiscaling molecular dynamics simulations, poses problems for the treatment of small molecules. If more than one of these molecules are mapped to a single coarse-grained interaction site, unrestricted movement in the all-atom representation can make a meaningful correspondence of the coordinates between the two representations impossible. Restricting the relative movement of molecules mapped to the same coarse-grained interaction site solves that problem, but will have consequences for the properties of the model. Here we investigate the effects of introducing bundling to the common simple point charge (SPC) water model and present a bundled water model that preserves important properties of SPC water relevant for multiscaling.
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