Hi,

I am Dr. Dweipayan Goswami,

Welcome to my YouTube channel “Learn at ease”

In this video I have explained how to install Gromacs by deep compilation for systems running on Linux having NVIDIA GPUs

Before you begin this tutorial I recommend you to run following commands in terminal of Linux (Ubuntu) to update, upgrade and install libraries for this compilation

sudo apt update
sudo apt upgrade
sudo apt install gcc
sudo apt install cmake
sudo apt install build-essential
sudo apt install libfftw3-dev OR
sudo apt-get install -y libfftw3-dev

# ONCE THE ABOVE COMMANDS ARE INTERED AND LINUX SYSTEM IS UPDATED, PROCEED TO INSTALL GROMACS BY FOLLOWING TUTORIAL

# Codes used in this video will be found at Github :
https://github.com/DweipayanG/GROMACS-Protein-Ligand

Timestamps
2:50 Installing NVIDIA CUDA TOOLKIT 11.8 installation
9:40 Downloading Gromacs compressed compiler from official website
9:11 Gromacs deep compilation process
15:30 Using CMAKE command
23:20 Executing gmx commands from any working directory by making use of source command
25:55 Checking GPU and CUDA support enabled or not !
28:10 Method to uninstall compiled GROMACS when if needed.