Path-metadynamics with Plumed 2.5 Software to extend Plumed with path-collective variables Read More » Bernd Ensing October 31, 2020
Finding Collective Variables with FABULOUS Ferry, Alberto, and Bernd’s Ultimate Learning Of Useful Slow-coordinates Read More » Bernd Ensing October 31, 2020
pKa calculation with a proton transfer collective variable example input files for a path-metadynamics simulation of acetic acid dissociation and proton transfer with Plumed and CP2K Read More » Bernd Ensing October 31, 2020
RASPA Software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials Read More » David Dubbeldam October 31, 2020
Trace IRC Trace the minimum free energy pathway in a metadynamics bias potential Read More » Bernd Ensing October 31, 2020
OpenPathSampling A Python library to facilitate path sampling algorithms Read More » Peter Bolhuis October 31, 2020
Auto-martini Software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials Read More » Tristan Bereau November 10, 2020