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

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)

**摘要**
三维梅赛德斯-奔驰水模型（three-dimensional Mercedes-Benz model）是近期提出的用于描述水的结构与热力学性质的经典模型。该模型将水分子视作带有四个四面体配位悬空键的类点粒子，以此表征水分子间的氢键相互作用。因其概念简洁直观，该模型在依托水的氢键相互作用衍生复杂行为的相关研究中极具应用价值，例如疏水效应。该模型的分子动力学（Molecular Dynamics, MD）实现并非易事……

**程序标题**：CASHEW（水氢键效应粗粒度模拟器，Coarse Approach Simulator for Hydrogen-bonding Effects in Water）
**目录编号**：AEKM_v1_0
**问题本质**：新型几何水模型的分子动力学模拟
**Mendeley数据平台CPC文库收录的该程序版本**：AEKM_v1_0；CASHEW（水氢键效应粗粒度模拟器，Coarse Approach Simulator for Hydrogen-bonding Effects in Water）；DOI:10.1016/j.cpc.2011.09.008
本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）