Repository of the data for PLUMED Masterclass 22.3 (see also here).
The slides of the masterclass can be found at this link. The video recording is also available for both the lecture and the tutorial correction.
The notebooks directory contains two Jupyter notebooks with all the instructions of the tutorials.
For a quick start use conda (or mamba):
# install some basic analysis tool and the default plumed version
conda install -c conda-forge plumed py-plumed numpy pandas matplotlib notebook mdtraj mdanalysis git
# install plumed 2.8.0 and gromacs 2020.6 with MPI and all modules enabled
conda install --strict-channel-priority -c plumed/label/masterclass-2022 -c conda-forge plumed gromacs
For better performance see instructions for compiling plumed and gromacs.