Dataset: Water Molecules Confined in Cryptophane Nanocages: Structures and Dynamics Driven by Hydrogen Bonding and Water Chains
Description
trj.tar.gz: All MD trajectories.
xcontrol.txt: Typical xtb input file for the MD simulations.
DOI: 10.1021/acs.jpcb.4c00018
Year of publication
2025
Authors
Perttu Hilla 
Other information
Fields of science
Physical sciences; Chemical sciences
Open access
Open
License
Creative Commons Attribution 4.0 International (CC BY 4.0)