whitelab

An Ubuntu based image containing Gromacs with Plumed

A jupyter image with rdkit, networkx, nbextensions and other standard python packages installed

A debian based image which has Lammps with plumed2.

CP2K Container with Plumed2

An image which has Lammps with EDM compiled

A jupyter image with pymc3, Theano, and nbextensions installed

A jupyternotebook image with the nbextensions added