GROMACS is a software package for simulations of molecular dynamics.

Uses cmake to build (gcc4.7.2):

tar xfz gromacs-4.6.1.tar.gz
cd gromacs-4.6.1
module load cmake
module load gcc-4.7.2
mkdir build
cd build
cmake ..  -DGMX_BUILD_OWN_FFTW=ON -DGMX_DOUBLE=ON  -DCMAKE_INSTALL_PREFIX=/software/gromacs/4.6.3
make
make install