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

Ogrin, Peter (author), Dias, Cristiano L. (author), Urbič, Tomaž (author)

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.

• Language: English
• Keywords: water, water models, Mercedes-Benz water model, molecular dynamics
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2024
• Number of pages: 6 str.
• Numbering: Vol. 303, art. 109267
• PID: 20.500.12556/RUL-158475
• UDC: 544.272
• ISSN on article: 0010-4655
• DOI: 10.1016/j.cpc.2024.109267
• COBISS.SI-ID: 198589955
• Publication date in RUL: 13.06.2024

Record is a part of a journal

• Title: Computer physics communications
• Shortened title: Comput. phys. commun.
• Publisher: Elsevier
• ISSN: 0010-4655
• COBISS.SI-ID: 25260288

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: voda, modeli vode, Mercedes-Benz model, molekulska dinamika