Simplify Molecular Modeling with Custom GROMACS Versions

If you’re a molecular modeler, you’ve likely encountered the need for precise reproducibility or compatibility with specific software versions. When working with GROMACS Wizard on SAMSON, you’re in luck: it allows you to use a custom version of GROMACS instead of the one provided by default. This flexibility ensures smoother workflows and guarantees that your simulations align with your requirements, whether for reproducibility, compliance, or leveraging a pre-installed version.

Enabling a Custom GROMACS Version

Here’s how to set up your locally installed GROMACS version in just a few steps:

  1. Open GROMACS Wizard and click on the Settings button at the top of the wizard interface.
  2. In the settings panel, select the option Use a different GROMACS version.
  3. Provide the following two paths:
    • A path to your locally installed GROMACS executable (e.g., gmx.exe for Windows and gmx for Linux/macOS). You can browse for the file using the browse button.
    • A path to the directory containing the GROMACS force fields (e.g., $HOME/gromacs/share/top/ on Linux/macOS).

    Custom GROMACS path

Once you’ve provided the paths, GROMACS Wizard will validate the executable. If the provided path is valid, it will display the GROMACS version. Otherwise, it will indicate ‘invalid.’ Double-check the file paths if you face this issue.

Why Use a Custom GROMACS Version?

Using a custom GROMACS version brings several benefits:

  • Reproducibility: Ensures your simulations are consistent when repeating experiments or comparing results over time.
  • Compatibility: Makes it easier to work with systems that require specific GROMACS versions or setups.
  • Optimization: Leverage pre-installed configurations on your system that are tailored to your hardware or workflow.

This feature is particularly helpful for researchers working in shared environments or adhering to strict reproducibility requirements in publications.

Streamline Your Workflow

By enabling this feature, you don’t just gain flexibility—you’re also adding to the adaptability of the GROMACS Wizard. With just a few clicks, you can make sure that your computations align perfectly with your needs.

To dive deeper into these settings and explore additional options in GROMACS Wizard, visit the official documentation page.

Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON today from SAMSON Connect.

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