Example of thermodynamic integration

[Eslam Ibrahim]

Dear I-pi users and developers,

I am interested in employing i-pi for determining the melting point of water through thermodynamic integration solely based on classical MD simulations, or in general calculating  the Helmholtz and / or Gibbs free energies. I would greatly appreciate it if there exists an example notebook demonstrating this.

Thank you, and best regards,

Eslam

[Michele Ceriotti]

In case you're still interested, we are working on a commented example based on interface pinning, see https://github.com/i-pi/i-pi/pull/319