QuickStart GROMACS

GROMACS (Groningen Machine for Chemical Simulations) is a molecular dynamics package primarily designed for simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers across the world.

  • ------------------------- /data/Apps/Modules/Software --------------------------

    GROMACS/2016.1  GROMACS/2018

    GROMACS/2018-CUDA  

  • Loading GROMACS/2016.1

    Loading requirement: Intel/17.0.1

  • gmx: /data/Apps/gromacs/2016.1/bin/gmx

    To read your tpr file, use $ % gmxdump -s your_tpr_file.tpr | more

  • $ qsub gromacs_example.pbs

    $ qstat