# Ms2 (software)

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***ms*2** is a non-commercial molecular simulation program.[1][2][3][4][5] It comprises both molecular dynamics and Monte Carlo simulation algorithms. *ms*2 is designed for the calculation of thermodynamic properties of fluids. A large number of thermodynamic properties can be readily computed using *ms*2, e.g. phase equilibrium, transport and caloric properties. *ms*2 is limited to homogeneous state simulations.

## Features

*ms*2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. *ms*2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in *ms*2. Furthermore, *ms*2 is capable of sampling various classical ensembles such as NpT, NVE, NVT, NpH. To evaluate the chemical potential, Widom's test molecule method and thermodynamic integration are implemented. Also, algorithms for the sampling of transport properties are implemented in *ms*2. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism and the Einstein formalism.

## Applications

*ms*2 has been frequently used for predicting thermophysical properties of fluids for chemical engineering applications[6][7][8][9] as well as for scientific computing and soft matter physics.[10][11] It has been used for modelling both model fluids as well as real substances. A large number interaction potentials are implemented in *ms*2, e.g. the [Lennard-Jones potential](/source/Lennard-Jones_potential), the [Mie potential](/source/Mie_potential), electrostatic interactions (point charges, point dipoles and point quadrupoles), and external forces. Force fields from databases such as the [MolMod database](https://molmod.boltzmann-zuse.de)[12] can readily be used in *ms*2.

## See also

- [Comparison of software for molecular mechanics modeling](/source/Comparison_of_software_for_molecular_mechanics_modeling)
- List of [Monte Carlo simulation software](/source/List_of_software_for_Monte_Carlo_molecular_modeling)
- [List of free and open-source software packages](/source/List_of_free_and_open-source_software_packages)

## References

1. Glass, Colin W.; Reiser, Steffen; Rutkai, Gábor; Deublein, Stephan; Köster, Andreas; Guevara-Carrion, Gabriela; Wafai, Amer; Horsch, Martin; Bernreuther, Martin; Windmann, Thorsten; Hasse, Hans (December 2014). "ms2: A molecular simulation tool for thermodynamic properties, new version release". *Computer Physics Communications*. **185** (12): 3302–3306. [arXiv:1507.07548](https://arxiv.org/abs/1507.07548). [Bibcode:2014CoPhC.185.3302G](https://ui.adsabs.harvard.edu/abs/2014CoPhC.185.3302G). [doi:10.1016/j.cpc.2014.07.012](https://doi.org/10.1016/j.cpc.2014.07.012). [ISSN 0010-4655](https://www.worldcat.org/issn/0010-4655). [S2CID 7271270](https://api.semanticscholar.org/CorpusID:7271270)

1. Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran (November 2011). "ms2: A molecular simulation tool for thermodynamic properties". *Computer Physics Communications*. **182** (11): 2350–2367. [Bibcode:2011CoPhC.182.2350D](https://ui.adsabs.harvard.edu/abs/2011CoPhC.182.2350D). [doi:10.1016/j.cpc.2011.04.026](https://doi.org/10.1016/j.cpc.2011.04.026). [ISSN 0010-4655](https://www.worldcat.org/issn/0010-4655)

1. Fingerhut, Robin; Guevara-Carrion, Gabriela; Nitzke, Isabel; Saric, Denis; Marx, Joshua; Langenbach, Kai; Prokopev, Sergei; Celný, David; Bernreuther, Martin; Stephan, Simon; Kohns, Maximilian (May 2021). "ms2: A molecular simulation tool for thermodynamic properties, release 4.0". *Computer Physics Communications*. **262**. [Bibcode:2021CoPhC.26207860F](https://ui.adsabs.harvard.edu/abs/2021CoPhC.26207860F). [doi:10.1016/j.cpc.2021.107860](https://doi.org/10.1016/j.cpc.2021.107860). [ISSN 0010-4655](https://www.worldcat.org/issn/0010-4655). [S2CID 264228170](https://api.semanticscholar.org/CorpusID:264228170)

1. Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer; Stephan, Simon; Kohns, Maximilian; Reiser, Steffen (December 2017). "ms2: A molecular simulation tool for thermodynamic properties, release 3.0". *Computer Physics Communications*. **221**: 343–351. [Bibcode:2017CoPhC.221..343R](https://ui.adsabs.harvard.edu/abs/2017CoPhC.221..343R). [doi:10.1016/j.cpc.2017.07.025](https://doi.org/10.1016/j.cpc.2017.07.025). [ISSN 0010-4655](https://www.worldcat.org/issn/0010-4655)

1. Nitzke, Isabel; Guevara-Carrion, Gabriela; Saric, Denis; Homes, Simon; Stephan, Simon; Fingerhut, Robin; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran (2025-05-01). ["ms2: A molecular simulation tool for thermodynamic properties, release 5.0"](https://linkinghub.elsevier.com/retrieve/pii/S001046552500044X). *Computer Physics Communications*. **310**. [doi:10.1016/j.cpc.2025.109541](https://doi.org/10.1016/j.cpc.2025.109541). [ISSN 0010-4655](https://www.worldcat.org/issn/0010-4655)

1. Linnemann, Matthias; Nikolaychuk, Pavel Anatolyevich; Muñoz-Muñoz, Y. Mauricio; Baumhögger, Elmar; Vrabec, Jadran (2020-03-12). "Henry's Law Constant of Noble Gases in Water, Methanol, Ethanol, and Isopropanol by Experiment and Molecular Simulation". *Journal of Chemical & Engineering Data*. **65** (3): 1180–1188. [doi:10.1021/acs.jced.9b00565](https://doi.org/10.1021/acs.jced.9b00565). [ISSN 0021-9568](https://www.worldcat.org/issn/0021-9568). [S2CID 208749534](https://api.semanticscholar.org/CorpusID:208749534)

1. Guevara-Carrion, Gabriela; Nieto-Draghi, Carlos; Vrabec, Jadran; Hasse, Hans (2008-12-25). "Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture". *The Journal of Physical Chemistry B*. **112** (51): 16664–16674. [arXiv:0906.1717](https://arxiv.org/abs/0906.1717). [doi:10.1021/jp805584d](https://doi.org/10.1021/jp805584d). [ISSN 1520-6106](https://www.worldcat.org/issn/1520-6106). [PMID 19367909](https://pubmed.ncbi.nlm.nih.gov/19367909). [S2CID 17757946](https://api.semanticscholar.org/CorpusID:17757946)

1. Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran (2011-12-20). "ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation". *Chemie Ingenieur Technik*. **84** (1–2): 114–120. [doi:10.1002/cite.201100079](https://doi.org/10.1002/cite.201100079). [ISSN 0009-286X](https://www.worldcat.org/issn/0009-286X)

1. Vrabec, Jadran; Bernreuther, Martin; Bungartz, Hans-Joachim; Chen, Wei-Lin; Cordes, Wilfried; Fingerhut, Robin; Glass, Colin W.; Gmehling, Jürgen; Hamburger, René; Heilig, Manfred; Heinen, Matthias (2018). ["SkaSim – Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie"](https://onlinelibrary.wiley.com/doi/abs/10.1002/cite.201700113) (in German). *Chemie Ingenieur Technik*. **90** (3): 295–306. [doi:10.1002/cite.201700113](https://doi.org/10.1002/cite.201700113). [ISSN 1522-2640](https://www.worldcat.org/issn/1522-2640)

1. Stephan, Simon; Thol, Monika; Vrabec, Jadran; Hasse, Hans (2019-10-28). ["Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment"](https://pubs.acs.org/doi/10.1021/acs.jcim.9b00620). *Journal of Chemical Information and Modeling*. **59** (10): 4248–4265. [doi:10.1021/acs.jcim.9b00620](https://doi.org/10.1021/acs.jcim.9b00620). [ISSN 1549-9596](https://www.worldcat.org/issn/1549-9596). [PMID 31609113](https://pubmed.ncbi.nlm.nih.gov/31609113). [S2CID 204545481](https://api.semanticscholar.org/CorpusID:204545481)

1. Stephan, Simon & Hasse, Hans (2020-01-23). ["Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids"](https://link.aps.org/doi/10.1103/PhysRevE.101.012802). *Physical Review E*. **101** (1). [Bibcode:2020PhRvE.101a2802S](https://ui.adsabs.harvard.edu/abs/2020PhRvE.101a2802S). [doi:10.1103/PhysRevE.101.012802](https://doi.org/10.1103/PhysRevE.101.012802). [PMID 32069593](https://pubmed.ncbi.nlm.nih.gov/32069593). [S2CID 211192904](https://api.semanticscholar.org/CorpusID:211192904)

1. Stephan, Simon; Horsch, Martin T.; Vrabec, Jadran; Hasse, Hans (2019-07-03). "MolMod – an open access database of force fields for molecular simulations of fluids". *Molecular Simulation*. **45** (10): 806–814. [arXiv:1904.05206](https://arxiv.org/abs/1904.05206). [doi:10.1080/08927022.2019.1601191](https://doi.org/10.1080/08927022.2019.1601191). [ISSN 0892-7022](https://www.worldcat.org/issn/0892-7022). [S2CID 119199372](https://api.semanticscholar.org/CorpusID:119199372)

## External links

- [Official website](https://www.ms-2.de/home.html)

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Adapted from the Wikipedia article [Ms2 (software)](https://en.wikipedia.org/wiki/Ms2_(software)) by Wikipedia contributors ([contributor history](https://en.wikipedia.org/wiki/Ms2_(software)?action=history)). Available under [Creative Commons Attribution-ShareAlike 4.0 International](https://creativecommons.org/licenses/by-sa/4.0/). Changes may have been made.