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Data from "Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations" - MaRDI portal

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Data from "Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations"

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DOI10.5281/zenodo.4673703Zenodo4673703MaRDI QIDQ6723045

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 9 April 2021

Description

This repository contains the input files to reproduce the results of the paper mentioned above. Brief summary of the contents of each folder: Environments : This folder has the reference environments that will be used for the definition of the CV Equilibration : Input and output files for the equilibration of liquid water and ice Ih. Distributions of the kernel and equilibrium box sizes for production runs. BiasedSimulations : Input and output files for the biased simulations (production runs). Most of the analysis of the simulations is described in a Jupyter Notebook in BiasedSimulations/Analysis.ipynb.

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