All simulations were performed with the software package GROMACS 41 version 2019.4. The analysis was conducted using GROMACS tools and the Python 3 package MDAnalysis . Other packages that were utilized included NumPy 44 , SciPy 45 , IPython 46 and Matplotlib . Structures were visualized with VMD . Unless otherwise stated, the solvation of molecules was performed using Packmol 49 .