This tutorial presents the GROMACS Wizard Extension, a SAMSON extension for system preparation and simulation locally and in the Cloud using the well-known GROMACS package.

The GROMACS Wizard Extension integrates the main GROMACS features into SAMSON – it provides the possibilities to easily prepare systems for simulation with GROMACS, run GROMACS simulations locally or in the Cloud, and get the results as simulation trajectories and plots. It ships GROMACS (the latest version of the extension ships GROMACS 2021.3) meaning that you do not need to compile and install the GROMACS package yourself. And it also provides the possibility to use your local installation of GROMACS (e.g., build specifically on your PC for performance reasons) if you would like to.

This extension is available on Windows, Linux, and MacOS.

Tutorial content

Installing GROMACS Wizard

To install the GROMACS Wizard Extension, sign in on the SAMSON Connect website and go to SAMSON Extensions where you can find the GROMACS Wizard, or open this link: GROMACS Wizard Extension. Once you are signed in, you can add a SAMSON Extension in one click (see User guide: installing SAMSON Extensions if you need help installing a new SAMSON Extension). On the next launch of SAMSON, the newly added extension will be automatically downloaded and installed for you. If you need help installing SAMSON, please visit the User Guide: Installing SAMSON.

Note: you can check whether you have this SAMSON Extension in at least three different ways:

  • In the Apps menu of SAMSON
  • In the Interface menu > Preferences > Updates > SAMSON Extensions list in SAMSON
  • Under User > My Extensions when you are signed in at SAMSON Connect


Next: GROMACS Wizard – Preparation

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