Work

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

Year: 2023

Type: dataset

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).

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.8414182

Authors: Capelli, Riccardo, Piccini, GiovanniMaria

Institutions: University of Milan, RWTH Aachen University

Language: English

Topic: Supramolecular Chemistry and Complexes

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4393506690

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