02_Gromacs_Installations.md

Installing Gromacs with GPU

cd gromacs-2021.4 [or in desired version]

mkdir build

cd build

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_MPI=ON

make

make check

sudo make install

source /usr/local/gromacs/bin/GMXRC