Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
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资源简介：
The archive contains 2 folders:<br> <br> 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).<br> 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).
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Zenodo创建时间：
2023-10-06
