Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model

Document Type

Article

Publication Date

10-1-2024

Abstract

The Mercedes-Benz (MB) water model is a simple two-dimensional toy model of water that can reproduce many of the anomalous properties of water. Within the model, the water particles are represented as Lennard-Jones disks with explicitly added orientation-dependent interactions that mimic the formation of hydrogen bonds. Due to the simple implementation of the MB model in Monte Carlo simulations, it was mainly studied with Monte Carlo simulations in different ensembles. The implementation of the model in molecular dynamics simulations is not trivial. In this paper we present the code for molecular dynamics simulations. The structural and thermodynamic properties of the model were calculated using molecular dynamics and compared with data from Monte Carlo simulations to confirm that the molecular dynamics code works correctly. We also used molecular dynamics to calculate the dynamic properties of the model. The Fortran source code of our molecular dynamics simulation of the MB water model is provided.

Identifier

85195591781 (Scopus)

Publication Title

Computer Physics Communications

External Full Text Location

https://doi.org/10.1016/j.cpc.2024.109267

ISSN

00104655

Volume

303

Grant

RM1GM135136

Fund Ref

National Institutes of Health

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