Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"

Zenodo (CERN European Organization for Nuclear Research)

Abstract

The archive contains 2 folders: 1. input, that contains all the input files for the GROMACS run (gromacs_input folder), PLUMED metadynamics (plumed_metad folder), and PLUMED analysis and reweighting (plumed_analysis folder). 2. trajectories, that contains the trajectories of the 2 µs metadynamics run for both resorcinarene and pyrogallolarene assemblies. There are both the trajectories with (saved every 100 ps) and without solvent (saved every ps).

Authors 2

1. Riccardo Capelli

   University of Milan

   Affiliation as printed

   Università degli studi di Milano

2. GiovanniMaria Piccini Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University