GROMACS Wizard – Using custom GROMACS version

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This section is a part of the GROMACS Wizard tutorial.

GROMACS Wizard comes with the latest version of GROMACS. But it also provides you with the possibility to use your own version of GROMACS for local computations. This might be useful if you would like to use the GROMACS package installed on your system or use a specific GROMACS version for reproducibility reasons.

To use a locally installed version of GROMACS, press the Settings button () at the top of GROMACS Wizard. There you can see the version of the shipped GROMACS package. If you would like to use another version of GROMACS that is installed on your machine, then check the Use a different GROMACS version option and provide two paths:

  1. A path to the GROMACS executable (gmx.exe on Windows or gmx for Linux and MacOS) by clicking on the button . Note that the version of the chosen GROMACS package will also be displayed (if the executable was not recognized then “invalid” will be displayed instead).
  2. A path to the force fields folder where all the forcefield.ff folders are present (e.g. gromacs/share/top/ on Linux and MacOS).

 

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