SI: MD and QM/MM data for publication "Ammonium complexes of orthoester cryptands are inherently dynamic and adaptive"

Suporting MD and QM/MM setup data and analysis for "Ammonium complexes of orthoester cryptands are inherently dynamic and adaptive" - MD-QMMM-InputStructuresandTopologies:containing all topologies (*.top), starting coordinates (*.crd), toplogy creation files ([xleap].in), and structures including atomic point charges (*.mol) for all simulations - MDcontainingtruncated trajectories (.nc), ptraj analysis files: average structures (.pdb), rmsd, rmsf, hbonding, energetic analysis files - umbrellacontaining truncated trajectories, output, and analysis files (wham etc) for umbrella sampling - QMMMumbrellacontaining truncated trajectories, output, and analysis files (wham etc) for QM/MM umbrella sampling