The data for the Bachelor Thesis of Julia Keil. It includes DOS calculations and non-equilibrium MD simulations.

There are two different force fields, Charm and Amber, and three variants of each. The subfolders contain calculations of structural properties (group distance and dihedrals) and dynamic properties (density of states (DOS)). Additionally multiple non-equilibrium simulations were performed with the nicotinamide group having higher kinetic energy at the start. In the .ipynb files the code for scaling velocities and the analysis can be found.