This repository contains a collection of projects completed during the 1st inSilicoSci GROMACS Workshop (July-August 2025). Each project, corresponding to a workshop session, is self-contained in its ...
This tutorial should guide you on how to run your first MD simulation for a protein-ligand system. To follow the tutorial: Open the notebook on Colab Download the PDB files and upload them to your ...
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 ...
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