.. _ref-Metadynamics: BioSimSpace.Metadynamics ======================== The *Metadynamics* package contains tools automatically configure, run, and analyse metadynamics simulations. Metadynamics support requires `PLUMED `__. We provide support for version 2.5 and above. Once installed, make sure that the ``plumed`` binary is visible in your ``PATH`` so that it can be found by BioSimSpace. You will also need to ensure that the PLUMED kernel is visible, and likely need to update your ``LD_LIBRARY_PATH`` too, e.g: .. code-block:: bash export PLUMED_KERNEL=/usr/local/lib/libplumedKernel.so export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH To use PLUMED you will also have to patch an appropriate molecular dynamics engine, following the instructions `here `__. At present we only support metadynamics simulations using `GROMACS `__. .. automodule:: BioSimSpace.Metadynamics Packages -------- .. toctree:: :maxdepth: 1 index_Metadynamics_CollectiveVariable