Install GROMACS 2021.2 on WSL

December 16, 2021 2022

A step-by-step guide for installing GROMACS 2021.2 on Windows Subsystem for Linux (WSL).

Prerequisites

Before starting, ensure you have the following installed on your system:

C and C++ Compilers: (GCC/G++ version 9 or later is recommended)
```
gcc --version
g++ --version
```
CMake: (Version 3.13 or later)
```
cmake --version
```
Build Tools: Ensure make and other essential tools are available.

Download the GROMACS Tarball: Download the source code directly from the GROMACS FTP server:
```
wget https://ftp.gromacs.org/gromacs/gromacs-2021.2.tar.gz
```

Extract and Prepare: Navigate to your desired directory and extract the files:

tar xfz gromacs-2021.2.tar.gz
cd gromacs-2021.2
mkdir build
cd build

Configure the Build: Use CMake to prepare the installation. We will enable the automatic download of FFTW and regression tests:
```
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
```
Compile and Install:
```
make
make check
sudo make install
```
Initialize GROMACS: To start using GROMACS, source the GMXRC script:
```
source /usr/local/gromacs/bin/GMXRC
```
Tip: Add the above line to your ~/.bashrc file to have it load automatically in every new terminal session.

Summary GROMACS 2021.2 is now successfully installed and ready for molecular dynamics simulations!