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Gromacs 4.5 Installation

posted May 18, 2011, 6:02 PM by Danny Xu   [ updated May 18, 2011, 6:13 PM ]
requires cmake, FFTW3, Zlib

FFTW3 single and double precision libs (including devel libs) are installed from yast2.
Zlib (and devel) is installed from yast2
This should be done on all lab computers

These web pages help a lot:

3 versions are built:

Single precision

mkdir single; cd single
cmake ../  -DCMAKE_INSTALL_PREFIX=$(pwd)

Double precision

mkdir double; cd double

GPU (single precision, DP is not supported)

add to .bashrc
export OPENMM_ROOT_DIR=/home/apps/OpenMM3.0-Linux64

mkdir single_gpu; cd single_gpu

The only difference between 3 builds are mdrun, other progs are the same. However,

make mdrun; make install-mdrun

did not work. So just make install everything.