Data from "Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations" (Q6723045)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Data from "Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations" |
Dataset published at Zenodo repository. |
Statements
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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9 April 2021
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v1.0
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