Molecular Dynamics Notebook

Jupyter Notebook container image for running Molecular Dynamics codes

Software Included

• cmake
• gcc
• g++
• openmpi-bin
• vim
• LAMMPS
• ovito
• Quantum Espresso
• GROMACS
  • Note: Requires additional configuration that the user must apply by running the following from terminal once:

  echo 'source /usr/local/gromacs/bin/GMXRC' >> ~/.bashrc
  source ~/.bashrc
  

  • Subsequent sessions should then automatically configure GROMACS

This image is based upon the Jupyter Stack SciPy image