Software Packages

A Python library to facilitate path sampling algorithms

A comprehensive software suite to create accurate models of DNA in biomolecular assemblies. The user-friendly molecular modelling toolkit helps biochemists, molecular biologists, bioinformaticians, and biophysicists

Molecular visualizer/editor

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

Software to extend Plumed with path-collective variables

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

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

Trace the minimum free energy pathway in a metadynamics bias potential