How to compile GROMACS

You need a good internet connection as we will have to download various dependencies during the installation process. To install Gromacs, we need following softwares installed on our system:

1. A C & C++ Compiler which comes built-in with Ubuntu.
2. CMake – A linux software to make binaries
3. BuildEssential – It is a reference for all the packages needed to compile a package.
4. FFTW Library: a library used by Gromacs to compute discrete Fourier transform
5. DeRegressionTest Package

Download GROMACS from here

tar xfz gromacs-5.0.7.tar.gz
cd gromacs-5.0.7
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

its all done