If you want to get the maximum value for your hardware with GROMACS, you will have to read further. Overall, this build of GROMACS will be correct and reasonably fast on the machine upon which cmake ran. If you already have FFTW installed, you can remove that argument to cmake.
This will download and build first the prerequisite FFT library followed by GROMACS. DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON Or, as a sequence of commands to execute: tar xfz gromacs-5.0.7.tar.gzĬmake. Run cmake with the path to the source as an argument.
Getting access to GROMACS after installation Changing the names of GROMACS binaries and libraries Helping CMake find the right libraries/headers/programs
