PLUMEDΒΆ

PLUMED is an open-source, community-developed library that provides a wide range of different methods, which include enhanced-sampling algorithms, free-energy methods, tools to analyze the vast amounts of data produced by molecular dynamics (MD) simulations. These techniques can be used in combination with a large toolbox of collective variables that describe complex processes in physics, chemistry, material science, and biology. Documentation, examples and installation instructions for the various packages are discussed on the PLUMED website.

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