gmx-install-with-gpu.txt

#MANNUAL-GROMACS-COMPILATION

1) Download Gromacs from :
https://manual.gromacs.org/current/download.html

2) CUDA TOOLKIT:
https://developer.nvidia.com/cuda-downloads
Follow the steps and copy the commands

3) Gromacs Compilation Process
tar xfz gromacs-2020.2.tar.gz
cd gromacs-2020.2
mkdir build
cd build
cmake .. -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

# https://manual.gromacs.org/current/install-guide/index.html