1. Check you have these prerequisties
    • Latest version of your C and C++ compilers
      gcc --version
    • CMake version 3.13 or later.
      cmake --version
    • Find this site useful: https://www.cyberciti.biz/faq/locate-linux-gnu-c-or-gcc-compiler-location/

  2. Download the tarball from (36.2 MB)
    As https https://ftp.gromacs.org/gromacs/gromacs-2021.2.tar.gz

  3. Move it to your desired directory and open the terminal indicating that path

  4. Follow these commands

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


GROMACS2021.2 installed…