Aimed at: All Levels.

Requirements: Basic knowledge of Python and Jupyter Notebooks (morning session), and of biomolecular simulation techniques

Abstract: Whether you are a user of Amber, Charmm, Gromacs, NAMD or any other MD package, there are a good number of on-line tutorials that will take you through the mechanics of setting up and running an MD simulation. However, in general there is less discussion in these about how to ensure you end up with a good simulation. In this workshop we will explore some of the issues in simulation preparation and analysis that can trip up the unwary, and how to avoid them.