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Install GROMACS on WSL

May 14, 2023 2022

A quick summary of the commands required to install GROMACS on Windows Subsystem for Linux (WSL).

Technical Summary

Run the following commands in your Ubuntu terminal:

# Update and upgrade system packages
sudo apt update && sudo apt upgrade -y

# Install build dependencies
sudo apt install -y gcc cmake build-essential libfftw3-dev

# Install GROMACS
sudo apt install -y gromacs

Detailed Explanation

1. Update and Upgrade: Ensures your package manager has the latest information and that existing software is up to date.
2. GCC & Build-Essential: Installs the necessary compilers and tools required for scientific software.
3. CMake: A cross-platform build system used by GROMACS.
4. libfftw3-dev: The Fastest Fourier Transform in the West (FFTW) library, which is essential for GROMACS performance.
5. GROMACS: The final command installs the GROMACS package itself.

Check your installation by running:

gmx -version

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