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.