Solving the Gibbs free energy of liquid water through thermodynamic integration

Dear Developers,

Here are two questions on Gibbs free energy of liquid water based on the paper (Phase Diagram of a Deep Potential Water Model).

Firstly, I noticed that a cell containing 256 water molecules was used to calculate the Gibbs free energy of liquid water. Could you please clarify whether this box was created as a new cubic water box or if it was a supercell of your training set (128 water molecules) followed by an NPT-iso simulation?

Secondly, regarding the calculation of entropy in the free energy, I am curious how to calculate it by the thermodynamic integration. Additionally, I have observed that the DPTI module contains information related to the calculation of ice phase boundaries (https://www.yuque.com/dpti/manual/gkrez8). I am wondering if there are some examples for calculating the liquid models.

Thank you for your time and assistance.

Start with the linked DPTI manual section on ice phase-boundary calculations and compare it with the thermodynamic-integration workflow described in the issue and cited paper. Check the repository for existing liquid-water examples or documentation entry points; done would be a documented, reproducible liquid-water example or a clarified explanation of the requested calculation.

Written by the indexing model from the issue text.