This workshop aims at introducing graduate students, young researchers and early career faculties primarily from Asian countries (but also from elsewhere), to the basic to advanced concepts of MD simulations and an introduction session to the state-of-the-art Machine Learning Techniques. This workshop is divided into two weeks. The first week of the workshop is mainly focused on the basics of MD, a variety of computational software and uses of HPC facilities as well as a special session on 3D rendering via "Blender" software, and other necessary training to handle the advanced lectures to follow on the second week of the workshop. The latter is focused on MD simulations with the interpretation of results and introduction to some post-processing techniques.

The morning sessions of the workshop will consist of lectures on the basic principles and methodologies followed by a special lecture or research talks (covering experimental and theoretical aspects) showing their applications. The afternoon sessions will consist of hands-on tutorials where the participants will do simple and advanced calculations using the GROningen MAchine for Chemical Simulations (GROMACS), and an introduction session to Machine Learning techniques. Further, the school provides access to HPC facilities (both CPU and GPU architecture) for a month to familiarise and train themselves with the concepts taught in the workshop.