This repository contains a script which is supposed to perform in an automated way the process to get a simulation with GROMACS. These preprocessing and simulation steps are based on Tubiana's lesson ...

This is known as the shebang line. It indicates that the script should be run using the Bash shell. The -e flag tells Bash to exit the script immediately if any command within the script fails ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...