Data for: "The Dipole Moment of Supercritical Water - Local vs. Mean-field polarisation Contributions"

Dataset

Description

The data shared contains 7 replica directories containing the input files generated for each state point. These include the .mdp files required for the md simulation, the 200 configurations obtained as .gro files from the simulation trajectory, the Oniom input used with our in-house script to generate the .inp and .dat files for the Gaussian calculations. A README file was included to help explain the organisation of this data.

Please note that this dataset is a single 70GB file which cannot be broken down. The data is freely available but is not available online and can be requested using the contact email address listed on this page.
Date made available12 Dec 2024
PublisherUniversity of Strathclyde

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