I am Dr. Dweipayan Goswami,
Welcome to my YouTube channel /"Learning made easy/"
In this video, I explained how to install Gromacs by deep compilation for systems running Linux with NVIDIA GPUs.
Before starting this tutorial, I recommend you run the following commands in Linux (Ubuntu) terminal to update, upgrade and install the libraries for this build
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 USED AND THE LINUX SYSTEM IS UPDATED, PROCEED WITH THE INSTALLATION OF GROMACS FOLLOWING THE TUTORIAL
# The codes used in this video will be found on Github:
https://github.com/DweipayanG/GROMACS-Protein-Ligand
Timestamps
2:50 Installing NVIDIA CUDA TOOLKIT 11.8
9:40 Downloading the Gromacs compressed compiler from the official website
9:11 Gromacs in-depth compilation process
3:30 p.m. Using the CMAKE command
23:20 Running gmx commands from any working directory using source command
25:55 Checking GPU and CUDA support enabled or not!
28:10 Method to uninstall compiled GROMACS if necessary.
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