A molecular dynamics implementation of the 3D Mercedes-Benz water model
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https://data.mendeley.com/datasets/3wc5z72k4n
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Abstract
The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-triv...
Title of program: CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water)
Catalogue Id: AEKM_v1_0
Nature of problem
Molecular dynamics simulation of a new geometric water model.
Versions of this program held in the CPC repository in Mendeley Data
AEKM_v1_0; CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water); 10.1016/j.cpc.2011.09.008
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2019-11-11
