su -c 'yum install cmake libfftw3-dev' #set up cmake and fftw under root

tar xfz gromacs-4.6.4.tar.gz #unpucking tar.gz

cd gromacs-4.6.4

mkdir build #make a build directory

cd build

cmake .. -DGMX_BUILD_OWN_FFTW=ON #configure

make

su -c 'make install'

For CUDA-compatible GPU additionly download cuda toolkit from https://developer.nvidia.com/cuda-toolkit-32-downloads and run it

su -c 'bash ./filename.run' #use downloaded file name

cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda #configure with GPU support

Thanksn your helping

which CUDA version can be better?

For version 4.x only cuda 3.2

Thankyou!