title: SI for Paper Self-Assembly, Adaptive Response and in,out-Stereoisomerism of Large Orthoformate Cryptands
author: Christof Jaeger
description: Additional Supporting information for computational studies for the paper "Self-Assembly, Adaptive Response and in,out-Stereoisomerism of Large Orthoformate Cryptands"by Henrik Löw, Elena Mena-Osteritz, Kathleen M. Mullen, Christof M. Jäger,* and Max von Delius*- QM calculation structures and truncated output files- MD simulation paramter, input and analysis files (rmsd, PCA, lie, etc)