i-PI
====

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 <http://ipi-code.org>`_, the `documentation pages
<http://ipi-code.org/i-pi>`_ or `the github repository
<https://github.com/i-pi/i-pi>`_.




.. grid:: 1 2 2 3
    :gutter: 1 1 2 3

    .. grid-item::
        .. card:: Path integral molecular dynamics
            :link: ../examples/path-integrals/path-integrals
            :link-type: doc
            :text-align: center
            :shadow: md

            .. image:: ../examples/path-integrals/images/thumb/sphx_glr_path-integrals_thumb.png
                :alt: 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.
                :class: gallery-img

                
    .. grid-item::
        .. card:: Path integral metadynamics
            :link: ../examples/pi-metad/pi-metad
            :link-type: doc
            :text-align: center
            :shadow: md

            .. image:: ../examples/pi-metad/images/thumb/sphx_glr_pi-metad_thumb.png
                :alt: 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.
                :class: gallery-img

                
    .. grid-item::
        .. card:: Quantum heat capacity of water
            :link: ../examples/heat-capacity/heat-capacity
            :link-type: doc
            :text-align: center
            :shadow: md

            .. image:: ../examples/heat-capacity/images/thumb/sphx_glr_heat-capacity_thumb.png
                :alt: 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.
                :class: gallery-img