This repository contains the set of data shown in the paper "Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in a Coordination Cage".
All the input data needed to run the simulations and get the results are organized in 3 different folders:
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1.Parametrization/in this folder there are the simulations used to parametrize the modeled systems.
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2.QM_Simulations/the folder contains the quantum mechanical simulations employed to characterize the reaction.
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3.Simulations/this folder includes the classical MD, WT-MetaD and infrequent WT-Metad simulations for both guest exchanges and guest conformations.