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