LAMMPSΒΆ

LAMMPS is a classical molecular dynamics (MD) code, with a focus on materials simulations. It includes a wealth of interatomic potentials, and of basic and advanced molecular simulations techniques, and is highly parallelized using an efficient domain decomposition scheme. Learn more about LAMMPS on its homepage.

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
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