Software Packages

Software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials

example input files for a path-metadynamics simulation of acetic acid dissociation and proton transfer with Plumed and CP2K

A Python library to facilitate path sampling algorithms

Software to extend Plumed with path-collective variables

Software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials

Molecular visualizer/editor

Ferry, Alberto, and Bernd’s Ultimate Learning Of Useful Slow-coordinates

Trace the minimum free energy pathway in a metadynamics bias potential