i-PIΒΆ

i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio, machine-learned, or force-field based evaluation of the interactions between the atoms. You can see learn more about it on the ipi-code website, the documentation pages or the github repository.

Constant-temperature MD and thermostats
This recipe gives a practical introduction to finite-temperature molecular dynamics simulations, and provides a guide to choose the most appropriate thermostat for the simulation at hand.
Constant-temperature MD and thermostats
Path integral molecular dynamics
This example shows how to run a path integral molecular dynamics simulation using i-PI, analyze the output and visualize the trajectory in chemiscope. It uses LAMMPS as the driver to simulate the q-TIP4P/f water model.
Path integral molecular dynamics
Path integral metadynamics
This example shows how to run a free-energy sampling calculation that combines path integral molecular dynamics to model nuclear quantum effects and metadynamics to accelerate sampling of the high-free-energy regions.
Path integral metadynamics
Quantum heat capacity of water
This example shows how to estimate the heat capacity of liquid water from a path integral molecular dynamics simulation. The dynamics are run with i-PI, and LAMMPS is used as the driver to simulate the q-TIP4P/f water model.
Quantum heat capacity of water