Quasi-one-dimensional hydrogen bonding in nanoconfined ice

Data and code for "Quasi-one-dimensional hydrogen bonding in nanoconfined ice"

first_principles

This directory contains the relaxed structures and input files for the first-principles calculations performed in this work.

simulation_analysis

This directory contains the scripts for analyzing molecular dynamics simulations of nanoconfined water.

simulation_scripts

This directory contains the input files for the molecular dynamics simulations, which were run using the i-PI engine.

structures

This directory contains the structures of the four different phases considered. These structures are used as the initial configurations for the molecular dynamics simulations. The relaxed structures used for the first-principles calculations are in the first_principles directory.

'Source Data.xlsx'

This Excel file provides all of the source data for the figures in the main text.