ms2 (software)
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| Original author(s) | Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Kai Langenbach, David Celny, Sergei Prokopev, Isabel Nitzke, Thorsten Merker, Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Denis Saric, Joshua Marx, Tatjana Janzen, Michael Schappals, Robin Fingerhut, Maximilian Kohns, Simon Stephan, Hans Hasse, Jadran Vrabec |
|---|---|
| Developer(s) | TU Kaiserslautern, TU Berlin, HLRS Stuttgart |
| Initial release | 2011 |
| Stable release | 01 May 2021
/ May 29, 2021 |
| Repository | www |
| Written in | Fortran |
| Operating system | Linux, macOS, Windows |
| Platform | x86, x86-64 |
| Size | 250 MB |
| Available in | English |
| Type | Molecular dynamics, Monte Carlo |
| License | Creative commons CC by NC 3.0 |
| Website | www |
ms2 is a non-commercial molecular simulation program.[1][2][3][4] It comprises both molecular dynamics and Monte Carlo simulation algorithms. ms2 is designed for the calculation of thermodynamic properties of fluids. A large number of thermodynamic properties can be readily computed using ms2, e.g. phase equilibrium, transport and caloric properties. ms2 is limited to homogeneous state simulations.
Features
[edit]ms2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. ms2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in ms2. Furthermore, ms2 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 ms2. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism and the Einstein formalism.
Applications
[edit]ms2 has been frequently used for predicting thermophysical properties of fluids for chemical engineering applications[5][6][7][8] as well as for scientific computing and soft matter physics.[9][10] It has been used for modelling both model fluids as well as real substances. A large number interaction potentials are implemented in ms2, e.g. the Lennard-Jones potential, the Mie potential, electrostatic interactions (point charges, point dipoles and point quadrupoles), and external forces. Force fields from databases such as the MolMod database[11] can readily be used in ms2.
See also
[edit]- Comparison of software for molecular mechanics modeling
- List of Monte Carlo simulation software
- List of free and open-source software packages
References
[edit]- ^ 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. Bibcode:2014CoPhC.185.3302G. doi:10.1016/j.cpc.2014.07.012. ISSN 0010-4655. S2CID 7271270.
- ^ 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. doi:10.1016/j.cpc.2011.04.026. ISSN 0010-4655.
- ^ 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: 107860. Bibcode:2021CoPhC.26207860F. doi:10.1016/j.cpc.2021.107860. ISSN 0010-4655. S2CID 264228170.
- ^ 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. doi:10.1016/j.cpc.2017.07.025. ISSN 0010-4655.
- ^ 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. ISSN 0021-9568. S2CID 208749534.
- ^ 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. doi:10.1021/jp805584d. ISSN 1520-6106. PMID 19367909. S2CID 17757946.
- ^ 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. ISSN 0009-286X.
- ^ 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". Chemie Ingenieur Technik (in German). 90 (3): 295–306. doi:10.1002/cite.201700113. ISSN 1522-2640.
- ^ Stephan, Simon; Thol, Monika; Vrabec, Jadran; Hasse, Hans (2019-10-28). "Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment". Journal of Chemical Information and Modeling. 59 (10): 4248–4265. doi:10.1021/acs.jcim.9b00620. ISSN 1549-9596. PMID 31609113. S2CID 204545481.
- ^ Stephan, Simon; Hasse, Hans (2020-01-23). "Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids". Physical Review E. 101 (1): 012802. Bibcode:2020PhRvE.101a2802S. doi:10.1103/PhysRevE.101.012802. PMID 32069593. S2CID 211192904.
- ^ 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. doi:10.1080/08927022.2019.1601191. ISSN 0892-7022. S2CID 119199372.