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Supported Applications

GROMACS

  • Description

    a versatile package that performs molecular dynamics of proteins, lipids and nucleic acids.

  • Primary Citation*

    M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, and E. Lindahl. 2015. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 1: 19-25.
    (Note: Volume is actually 1-2.)


    • *Full citation information available through

  • Citation Note

    A full list of citations can also be found by visiting the GROMACS website.

  • Webinars

    Topic: Molecular Simulations with GROMACS: Possibilities and Pitfalls
    Presenter: Erik Lindahl, Professor, Stockholm University and KTH Royal Institute of Technology

    Date Recorded: May 28, 2015
    Host: Jason Key

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  2018
    OS X INTEL:  2018

  • Other Available Versions

      Linux 32:

      4.6, 4.5.5, 4.0.5, 3.3.1
    • Linux 64:

      5.1.4, 2018_cuda8.0, 2016.4_cu8.0, 2016.4, 2016.3
    • OS X INTEL:

      5.1.4, 2016.4, 2016.3
    • powermac:

      4.0.5, 3.3
  • Developers

    Berk Hess, Erik Lindahl, David Van der Spoel.

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