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Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, and Francesco Paesani

This repository contains the input files, the raw data, and associated analysis scripts needed to compute the phase diagram of TIP4P/Ice by enhanced sampling simulations.

Brief summary of the contents of each folder:

  • FullPhaseDiagram : This folder contains the jupyter-notebook for determining triple points and plotting the full phase diagram.
  • GibbsDuhemSimulations : Preparation and execution of Gibbs-Duhem simulations for determination of coexistence lines.
  • ReferenceData: Reference data files for published phase diagrams and coexistence lines.
  • IceIh_Liquid : Preparation, execution and analysis of biased ice Ih liquid coexistence simulations.
  • IceII_Liquid : Preparation, execution and analysis of biased ice II liquid coexistence simulations.
  • IceIII_Liquid : Preparation, execution and analysis of biased ice III liquid coexistence simulations.
  • IceV_Liquid : Preparation, execution and analysis of biased ice V liquid coexistence simulations.
  • IceVI_Liquid : Preparation, execution and analysis of biased ice VI liquid coexistence simulations.