From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0]

Molecular dynamics (MD) simulations are a popular technique for studying the atomistic behavior of any molecular system. Performing MD simulations requires a user to become familiar with the commands, options, and 1le formats of the chosen simulation software, none of which are consistent across different programs. Beyond these requirements, users are expected to be familiar with various aspects of physics, mathematics, computer programming, and...