Detailed and revised commands for GROMACS installation in Ubuntu-20.04 (WSL2)

gomacs.md

GROMACS Quick and dirty installation:

Commands sequence:

tar xfz gromacs-2023.3.tar.gz
cd gromacs-2023.3
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

Detailed and revised commands:

0. Get the tarball using ftp (not wget or curl)

ftp ftp://ftp.gromacs.org/gromacs/gromacs-2023.3.tar.gz

1. Untar it

tar xfzv gromacs-2023.3.tar.gz

2. Go to the decompressed tarball folder

cd gromacs-2023.3/

3. Create a 'build' folder and cd to it

mkdir build; cd build

3.5 Install CMake if needed

sudo apt install cmake

4. Run CMake; only this command worked:

cmake -S ~/gromacs-2023.3/ -B . -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON

5. Go to 'scripts' folder and source GMXRC.bash

cd scripts; . GMXRC.bash

Done!