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

Pablo Piaggi and Roberto Car

arXiv preprint arXiv:2004.08465, 2020

https://arxiv.org/abs/2004.08465

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-16molecules : Input and output files for the biased simulations (production runs) with 16 molecules.
• BiasedSimulations-96molecules : Input and output files for the biased simulations (production runs) with 96 molecules.
• BiasedSimulations-288molecules : Input and output files for the biased simulations (production runs) with 288 molecules.

Most of the analysis of the simulations is described in a Jupyter Notebook in Analysis.ipynb.

Please e-mail me if you have trouble reproducing the results.