A molecular dynamics implementation of the 3D Mercedes-Benz water model

Published: 01-02-2012| Version 1 | DOI: 10.17632/3wc5z72k4n.1
Contributors:
Teemu Hynninen,
C.L. Dias,
A. Mkrtchyan,
V. Heinonen,
M. Karttunen,
A.S. Foster,
T. Ala-Nissila

Description

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)

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