Please cite the release paper J. Chem. Theory Comput. 10: 4455 (2014) in all publications containing the results of MD simulations with the ls1 mardyn program.


  • F. Gratl, S. Seckler, N. Tchipev, H.-J. Bungartz, P. Neumann. AutoPas: Auto-Tuning for Particle Simulations. Proceedings of IPDPS19, 2019 (accepted)
  • N. Tchipev, S. Seckler, M. Heinen, J. Vrabec, F. Gratl, M. Horsch, M. Bernreuther, C. W. Glass, C. Niethammer, N. Hammer, B. Krischok, M. Resch, D. Kranzlmüller, H. Hasse, H.-J. Bungartz, P. Neumann (2018); TweTriS: Twenty Trillion-atom Simulation, International Journal of High Performance Computing Applications, SAGE.
  • P. Neumann, N. Tchipev, S. Seckler, M. Heinen, J. Vrabec, H.-J. Bungartz (2019); PetaFLOP Molecular Dynamics for Engineering Applications, High Performance Computing in Science and Engineering '18 (tba), Series: Transactions of the High Performance Computing Center Stuttgart (HLRS) 2018: 397-408.


  • J. Vrabec, M. Bernreuther, H.-J. Bungartz, W.-L. Chen, W. Cordes, R. Fingerhut, C.W. Glass, J. Gmehling, R. Hamburger, M. Heilig, M. Heinen, M.T. Horsch, C.-M. Hsieh, M. Hülsmann, P. Jäger, P. Klein, S. Knauer, T. Köddermann, A. Köster, K. Langenbach, S.-T. Lin, P. Neumann, J. Rarey, D. Reith, G. Rutkai, M. Schappals, M. Schenk, A. Schedemann, M. Schönherr, S. Seckler, S. Stephan, K. Stöbener, N. Tchipev, A. Wafai, S. Werth, H. Hasse (2018); SkaSim – Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie, Chemie Ingenieur Technik 90 (3): 295-306.


  • S. Werth, M. Horsch, H. Hasse (2017); Molecular simulation of the surface tension of 33 multi-site models for real fluids. Journal of Molecular Liquids 235: 126-134.
  • S. Werth, K. Stöbener, M. Horsch, H. Hasse (2017); Simultaneous description of bulk and interfacial properties by the Mie potential. Molecular Physics 115 (9-12): 1017-1030.


  • M. Heinen, J. Vrabec, and J. Fischer (2016); Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux, Journal of Chemical Physics 145: 081101.
  • P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz (2016); MaMiCo: Software design for parallel molecular-continuum flow simulations. Computer Physics Communications 200: 324-335.
  • S. Seckler, N. Tchipev, H.-J. Bungartz, P. Neumann (2016); Load balancing for molecular dynamics simulations on heterogeneous architectures. In Proceedings, 23rd IEEE International Conference on High Performance Computing, IEEE (ISBN 978-1-50905411-4), pp. 101-110.
  • S. Werth, M. Horsch, H. Hasse (2016); Surface tension of the two center Lennard-Jones plus point dipole fluid. Journal of Chemical Physics 144: 054702.


  • S. Eckelsbach, J. Vrabec (2015); Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation. Physical Chemistry Chemical Physics 17: 27195-27203.
  • A. Heinecke, W. Eckhardt, M. Horsch, H.-J. Bungartz (2015); Supercomputing for Molecular Dynamics Simulations. Springer, Heidelberg.
  • N. Tchipev, A. Wafai, C.W. Glass, W. Eckhardt, A. Heinecke, H.-J. Bungartz, P. Neumann (2015); Optimized Force Calculation of Molecular Dynamics Simulations for the Intel Xeon Phi. In J. L. Träff, S. Hunold, F. Versaci (eds.), Euro-Par 2015: Parallel Processing, Heidelberg: Springer, pp. 774-785.
  • S. Werth, M. Horsch, H. Hasse (2015); Long-range correction for dipolar fluids at planar interfaces. Molecular Physics 113 (23): 3750-3756.
  • S. Werth, M. Horsch, H. Hasse (2015); Surface tension of the two center Lennard-Jones plus quadrupole model fluid. Fluid Phase Equilibria 392: 12-18.


  • S. Becker, H. M. Urbassek, M. Horsch, H. Hasse (2014); Contact angle of sessile drops in Lennard-Jones systems. Langmuir 30 (45): 13606-13614.
  • P. Neumann, W. Eckhardt, H.-J. Bungartz (2014); Hybrid molecular-continuum methods: From prototypes to coupling software. Computers and Mathematics with Applications 67 (2): 272-281.
  • C. Niethammer, S. Becker, M. Bernreuther, M. Buchholz, W. Eckhardt, A. Heinecke, S. Werth, H.-J. Bungartz, C. W. Glass, H. Hasse, J. Vrabec, M. Horsch (2014); ls1 mardyn: The massively parallel molecular dynamics code for large systems. Journal of Chemical Theory and Computation 10 (10): 4455-4464.
  • S. Werth, G. Rutkai, J. Vrabec, M. Horsch, H. Hasse (2014); Long-range correction for multi-site Lennard-Jones models and planar interfaces. Molecular Physics 112 (17): 2227-2234.


  • W. Eckhardt, A. Heinecke, R. Bader, M. Brehm, N. Hammer, H. Huber, H.-G. Kleinhenz, J. Vrabec, H. Hasse, M. Horsch, M. Bernreuther, C. W. Glass, C. Niethammer, A. Bode, H.-J. Bungartz (2013); 591 TFLOPS multi-trillion particles simulation on SuperMUC. In Kunkel et al. (editors); Supercomputing - XXVIII. International Supercomputing Conference (ISC 2013), Lecture Notes in Computer Science 7905: 1-12. Springer, Heidelberg.
  • M. Horsch, C. Niethammer, J. Vrabec, H. Hasse (2013); Computational molecular engineering as an emerging technology in process engineering. Information Technology 55 (3): 97-101.
  • S. Werth, S. V. Lishchuk, M. Horsch, H. Hasse (2013); The influence of the liquid slab thickness on the planar vapor-liquid interfacial tension. Physica A 392 (10): 2359-2367.


  • W. Eckhardt, A. Heinecke (2012); An efficient vectorization of linked-cell particle simulations. In ACM International Conference on Computing Frontiers: 241-243.
  • C. Niethammer, C. W. Glass, M. Bernreuther, S. Becker, T. Windmann, M. Horsch, J. Vrabec, W. Eckhardt (2012); Innovative HPC methods and application to highly scalable molecular simulation (IMEMO). Innovatives Supercomputing in Deutschland 10 (1): 68-71.


  • M. Buchholz, H.-J. Bungartz, J. Vrabec (2011); Software design for a highly parallel molecular dynamics simulation framework in chemical engineering. Journal of Computational Science 2: 124-129.
  • M. Horsch, Z. Lin, T. Windmann, H. Hasse, J. Vrabec (2011); The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation. Atmospheric Research 101 (3): 519-526.


  • S. Grottel, G. Reina, C. Dachsbacher, T. Ertl (2010); Coherent culling and shading for large molecular dynamics visualization. Computer Graphics Forum 3: 953-962.
  • M. Horsch, M. Heitzig, C. Dan, J. Harting, H. Hasse, J. Vrabec (2010); Contact angle dependence on the fluid-wall dispersive energy. Langmuir 26 (13): 10913-10917.


  • M. Bernreuther, C. Niethammer, M. Horsch, J. Vrabec, S. Deublein, H. Hasse, M. Buchholz (2009); Innovative HPC methods and application to highly scalable molecular simulation. Innovatives Supercomputing in Deutschland 7 (1): 50-53.
  • M. Horsch, J. Vrabec (2009); Grand canonical steady-state simulation of nucleation. Journal of Chemical Physics 131: 184104.


  • M. Horsch, J. Vrabec, M. Bernreuther, S. Grottel, G. Reina, A. Wix, K. Schaber, H. Hasse (2008); Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics. Journal of Chemical Physics 128: 164510.


  • M. Bernreuther, M. Buchholz, H.-J. Bungartz (2007); Aspects of a parallel molecular dynamics software for nano-fluidics. In Joubert et al. (editors); Parallel Computing - Architectures, Algorithms and Applications, NIC Series 38: 53-60. NIC, Jülich.
  • S. Grottel, G. Reina, J. Vrabec, T. Ertl (2007); Visual verification and analysis of cluster detection for molecular dynamics. In Proceedings of IEEE Visualization '07: 1624-1631.


  • M. Bernreuther, J. Vrabec (2005); Molecular simulation of fluids with short range potentials. In Resch et al. (editors); High Performance Computing on Vector Systems: 187-195. Springer, Berlin.