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
近日，一款三维的梅赛德斯-奔驰模型被提出，旨在描述水的结构及热力学性质。该模型将水分子视为具有四面体配位的点状粒子，并具有四个悬空键，以表征水分子的氢键。其概念上的简洁性使得该模型在研究水分子中氢键相互作用导致的复杂行为方面颇具吸引力，例如疏水效应。该模型的分子动力学（MD）实现非同寻常...
程序名称：CASHEW（水分子氢键效应粗略模拟器）
目录编号：AEKM_v1_0
问题性质
新几何水模型的分子动力学模拟。
CPC存储库中Mendeley数据中持有的此程序的版本
AEKM_v1_0；CASHEW（水分子氢键效应粗略模拟器）；10.1016/j.cpc.2011.09.008
本程序已从贝尔法斯特女王大学（1969-2018）所持有的CPC程序库中导入。