Software Packages

Molecular visualizer/editor

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

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

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

Software to extend Plumed with path-collective variables

Trace the minimum free energy pathway in a metadynamics bias potential

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